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Products Information


ID: AN-36716
CAS:78432-77-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@H]2[C@](OC(=O)C)([C@@H]3[C@@]([C@@H](O)C2)(C(=O)[C@H](O)C2=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@H]3OC(=O)c3ccccc3)C2(C)C)C)C)C1	155831
FORMULA: C45H49NO13
MASS: 811.8695
EXACT MASS: 811.3203906
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.9895     0.0000 
   O   3    3.0840     1.0954     0.0000 
   O   4    4.4667     2.4882     1.4284     0.0000 
   O   5    3.7538     3.9625     4.5137     5.1172     0.0000 
   O   6    4.4385     4.0902     4.3504     4.6131     1.2107     0.0000 
   O   7    5.6709     4.7285     4.5656     4.2619     2.9737     1.7653 
   O   8    6.6815     4.7825     3.8033     2.4142     6.2147     5.2992 
   O   9    2.4963     1.7320     2.0996     3.3614     5.5641     5.8054 
   O  10    4.7616     2.8010     1.7321     1.0064     5.9819     5.5667 
   O  11    7.5436     5.8359     5.0246     3.8051     6.1548     5.0430 
   O  12    8.5519     6.5958     5.5444     4.1168     8.1916     7.2284 
   O  13   10.9957     9.2298     8.3332     6.9863     9.4265     8.2482 
   N  14    9.2686     7.5249     6.6591     5.3519     7.7698     6.6130 
   C  15    2.5020     1.4496     1.8306     2.6510     2.6838     2.6509 
   C  16    1.4823     1.0000     1.9488     3.1788     3.0693     3.3920 
   C  17    3.0207     2.4279     2.7863     3.3599     1.7702     1.6630 
   C  18    1.0503     1.9721     2.9848     4.2100     2.7152     3.3979 
   C  19    3.0374     1.2937     1.0000     1.6630     3.6104     3.3599 
   C  20    4.0353     2.2051     1.4448     1.0000     4.1490     3.6131 
   C  21    2.8504     2.9749     3.5956     4.3502     1.0000     1.6390 
   C  22    2.0216     2.8001     3.6749     4.7078     1.7702     2.6658 
   C  23    4.8269     3.1304     2.4446     1.6629     4.1583     3.3599 
   C  24    1.0503     1.0223     2.0874     3.5027     4.0195     4.4339 
   C  25    4.0176     3.2912     3.4135     3.6131     1.7921     1.0000 
   C  26    4.9730     3.0575     2.0935     0.8105     5.0291     4.3499 
   C  27    5.1151     3.6869     3.2231     2.6509     3.6363     2.6508 
   C  28    3.7402     3.4188     3.7651     4.1894     1.0318     0.7095 
   C  29    4.8165     3.7444     3.5692     3.3599     2.7185     1.6629 
   C  30    5.7790     3.9441     3.0540     1.8079     5.2328     4.3586 
   C  31    5.8389     4.1978     3.4998     2.5234     4.6378     3.6346 
   C  32    5.9751     4.2343     3.4355     2.3058     5.0369     4.0727 
   C  33    5.4362     3.5350     2.5762     1.2514     5.2778     4.5098 
   C  34    6.7835     5.1905     4.4969     3.4547     5.2011     4.0840 
   C  35    1.6176     0.9999     1.8433     3.2646     4.5878     4.9029 
   C  36    3.8263     1.9284     1.0000     1.3625     5.5068     5.2852 
   C  37    0.8121     1.7320     2.7541     4.1813     4.4139     4.9682 
   C  38    7.5098     5.6677     4.7354     3.3813     6.6235     5.5945 
   C  39    3.8390     2.2609     1.7321     2.3486     6.1495     6.0733 
   C  40    8.4051     6.5146     5.5284     4.1224     7.6231     6.5866 
   C  41    4.7821     3.2605     2.6458     2.8865     7.1251     6.9922 
   C  42    3.1155     1.9964     2.0001     3.0594     5.9464     6.0688 
   C  43    9.2412     7.3953     6.4438     5.0595     8.1463     7.0427 
   C  44    5.0957     3.8760     3.4641     3.8718     7.8268     7.8002 
   C  45    3.5783     2.8945     3.0001     4.0024     6.7714     6.9844 
   C  46    4.5754     3.7280     3.6056     4.3400     7.6683     7.7967 
   C  47   10.1314     8.2466     7.2568     5.8445     9.1434     8.0426 
   C  48   10.2537     8.3110     7.2691     5.8407     9.6225     8.5762 
   C  49   10.9727     9.1245     8.1621     6.7648     9.7391     8.5966 
   C  50   10.1814     8.4778     7.6357     6.3441     8.4628     7.2766 
   C  51   11.1975     9.2406     8.1840     6.7582    10.6223     9.5726 
   C  52   11.8594     9.9786     8.9866     7.5712    10.7280     9.5909 
   C  53   10.3522     8.7640     8.0078     6.8039     8.2842     7.0769 
   C  54   11.9640    10.0319     8.9965     7.5683    11.1392    10.0425 
   C  55   11.3103     9.7498     9.0048     7.8037     9.1038     7.8930 
   C  56    9.6396     8.1542     7.4824     6.3822     7.3748     6.1643 
   C  57   11.5944    10.1485     9.4819     8.3632     9.1043     7.9015 
   C  58    9.9715     8.6271     8.0504     7.0554     7.3755     6.1751 
   C  59   10.9628     9.6268     9.0426     8.0239     8.2854     7.0957 
   H  60    2.3233     0.6701     1.0831     2.2310     3.4977     3.4960 
   H  61    1.1690     2.7447     3.7967     5.0537     2.9129     3.8209 
   H  62    2.4511     0.6950     0.9407     2.0815     3.6110     3.5682 
   H  63    2.9222     3.4093     4.1253     4.9488     0.8755     1.9186 
   H  64    2.5560     3.4115     4.2547     5.2220     1.4609     2.5493 
   H  65    1.8492     3.0722     4.0399     5.1708     2.2271     3.2292 
   H  66    1.2204     1.4528     2.3938     3.8202     4.6004     5.0505 
   H  67    1.6703     0.5994     1.5324     2.9606     4.2894     4.5450 
   H  68    4.7034     2.7302     1.6780     0.2520     5.2244     4.6673 
   H  69    5.4648     3.5059     2.4679     1.0439     5.6475     4.9469 
   H  70    4.1537     3.5431     3.7065     3.9172     1.5947     0.6967 
   H  71    4.2437     4.0354     4.3767     4.7369     0.8865     0.3247 
   H  72    3.3904     3.4048     3.9221     4.5307     0.5955     1.1358 
   H  73    5.3964     4.2075     3.9012     3.4664     3.2747     2.1465 
   H  74    5.8433     3.9244     2.9345     1.5492     5.6692     4.8649 
   H  75    4.9572     3.0116     2.0027     0.6325     5.1874     4.5445 
   H  76    5.8327     3.8790     2.8443     1.4201     5.8862     5.1297 
   H  77    5.9413     4.0854     3.1672     1.8709     5.4378     4.5599 
   H  78    5.9755     4.1293     3.2208     1.9362     5.4226     4.5325 
   H  79    6.5943     4.8384     4.0053     2.7911     5.5519     4.5321 
   H  80    6.0387     4.4247     3.7419     2.7666     4.7017     3.6604 
   H  81    5.0865     3.1078     2.0411     0.6200     5.5587     4.9523 
   H  82    3.8901     4.3703     5.0088     5.6899     0.6200     1.7540 
   H  83    6.9973     5.2936     4.4978     3.3149     5.6966     4.6155 
   H  84    7.3766     5.8074     5.1157     4.0487     5.6119     4.4536 
   H  85    6.6212     5.1606     4.5807     3.6947     4.7353     3.5812 
   H  86    6.2084     5.1421     4.8668     4.3862     3.5913     2.3814 
   H  87    0.4798     1.5200     2.6117     4.0048     3.7954     4.3580 
   H  88    0.6712     2.2900     3.3445     4.7664     4.4177     5.1075 
   H  89    1.3629     2.1114     3.0196     4.4380     5.0328     5.5806 
   H  90    7.9058     5.9874     4.9772     3.5585     7.3486     6.3666 
   H  91    5.2548     3.5991     2.8292     2.7519     7.3427     7.1099 
   H  92    2.5080     1.4792     1.7733     3.0395     5.3809     5.5687 
   H  93    9.7750     7.9555     7.0230     5.6514     8.5136     7.3796 
   H  94    5.7124     4.4800     4.0131     4.2851     8.4211     8.3614 
   H  95    3.3628     3.0503     3.3533     4.4751     6.7788     7.0973 
   H  96    8.1002     6.1266     5.0568     3.6384     7.9758     7.0725 
   H  97    4.9476     4.2714     4.2100     4.9586     8.1812     8.3560 
   H  98    8.7657     7.0705     6.2500     4.9961     7.1628     6.0004 
   H  99    9.7854     7.8257     6.7682     5.3426     9.3404     8.3343 
   H 100   10.9763     9.1772     8.2544     6.8859     9.5342     8.3683 
   H 101   11.3381     9.3635     8.2893     6.8753    10.9559     9.9376 
   H 102   12.3806    10.5192     9.5414     8.1328    11.1216     9.9661 
   H 103   12.5425    10.6009     9.5565     8.1283    11.7582    10.6624 
   H 104   11.7635    10.1528     9.3678     8.1222     9.6608     8.4508 
   H 105    9.0377     7.5367     6.8627     5.7708     6.8687     5.6612 
   H 106   12.2034    10.7672    10.1018     8.9790     9.6616     8.4636 
   H 107    9.6031     8.3458     7.8350     6.9249     6.8697     5.6801 
   H 108   11.2179     9.9608     9.4266     8.4625     8.3831     7.2149 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.1176     0.0000 
   O   9    6.4326     5.7711     0.0000 
   O  10    5.2678     2.8889     3.1161     0.0000 
   O  11    3.4591     1.7321     7.1051     4.4910     0.0000 
   O  12    5.8821     2.0000     7.3200     4.2189     2.6457     0.0000 
   O  13    6.5147     4.5826    10.3476     7.4278     3.4640     3.6056 
   N  14    4.9196     3.0000     8.7051     5.8882     1.7320     2.6458 
   C  15    3.3599     4.4323     3.1796     3.3860     5.0839     6.4019 
   C  16    4.3501     5.2594     2.4953     3.6781     6.0629     7.1753 
   C  17    2.6508     4.7175     4.1433     4.2117     5.0255     6.7175 
   C  18    4.7077     6.2083     3.1213     4.7163     6.8700     8.1549 
   C  19    3.6130     3.6527     2.8625     2.3941     4.5682     5.5665 
   C  20    3.3599     2.6531     3.5415     1.9742     3.6387     4.5812 
   C  21    3.1787     5.7501     4.5642     5.1488     5.9614     7.7495 
   C  22    4.2099     6.4236     4.1345     5.3645     6.8252     8.4152 
   C  23    2.6508     2.1045     4.5395     2.6527     2.7257     4.1045 
   C  24    5.3752     5.8027     1.6390     3.7264     6.8104     7.6154 
   C  25    1.6629     4.4322     5.0232     4.5692     4.4096     6.4018 
   C  26    3.7185     1.7253     4.1253     1.6762     3.0016     3.5950 
   C  27    1.6629     2.6532     5.2598     3.6483     2.6152     4.5813 
   C  28    2.1829     5.1832     5.1211     5.1002     5.1639     7.1601 
   C  29    1.0000     3.6527     5.4388     4.3638     3.4375     5.5665 
   C  30    3.3366     1.0000     5.1154     2.5728     2.0000     3.0000 
   C  31    2.3981     1.7253     5.5989     3.4246     1.7160     3.5950 
   C  32    2.8809     1.2488     5.5271     3.1323     1.6025     3.1612 
   C  33    3.6884     1.2488     4.5976     1.9884     2.5595     3.1612 
   C  34    2.5200     1.9735     6.5964     4.2909     0.9591     3.4250 
   C  35    5.6881     5.6447     1.0000     3.3256     6.7921     7.3698 
   C  36    5.3124     3.6947     2.1371     1.0001     5.1633     5.1829 
   C  37    6.0271     6.5124     1.7320     4.3154     7.5405     8.2981 
   C  38    4.1679     1.0000     6.7426     3.8885     1.0000     1.7320 
   C  39    6.2506     4.5979     1.6075     1.7321     6.1287     5.9201 
   C  40    5.1180     1.7321     7.4567     4.4551     1.7320     1.0000 
   C  41    7.0318     4.8296     2.3966     1.9999     6.4785     5.8453 
   C  42    6.5225     5.4263     0.6646     2.6458     6.8593     6.8637 
   C  43    5.4415     2.6458     8.4119     5.4427     2.0000     1.7321 
   C  44    7.9558     5.8150     2.6001     2.9999     7.4748     6.7343 
   C  45    7.5094     6.3194     1.2077     3.4641     7.8071     7.6351 
   C  46    8.1712     6.4900     2.1490     3.6056     8.0848     7.5773 
   C  47    6.4367     3.4641     9.1596     6.1114     3.0000     2.0000 
   C  48    7.0596     3.6056     9.0487     5.9415     3.6055     1.7321 
   C  49    6.9172     4.3589    10.1022     7.0798     3.6055     3.0000 
   C  50    5.5334     4.0000     9.6920     6.8880     2.6457     3.4641 
   C  51    8.0411     4.5826     9.9004     6.7844     4.5825     2.6458 
   C  52    7.9164     5.1962    10.8717     7.8007     4.5825     3.6056 
   C  53    5.3116     4.5826    10.0972     7.4494     2.9999     4.3589 
   C  54    8.4306     5.2915    10.7785     7.6683     5.0000     3.4641 
   C  55    6.1343     5.5678    11.0956     8.4421     4.0000     5.1962 
   C  56    4.4035     4.3589     9.5820     7.1251     2.6457     4.5826 
   C  57    6.1825     6.2450    11.5815     9.0728     4.5826     6.0827 
   C  58    4.4705     5.1962    10.1408     7.8623     3.4641     5.5678 
   C  59    5.4223     6.0828    11.1352     8.8085     4.3589     6.2450 
   H  60    4.0600     4.3587     2.3839     2.7758     5.2839     6.2479 
   H  61    5.3024     7.0516     3.6260     5.5277     7.6661     9.0030 
   H  62    4.0666     4.2311     2.3664     2.6243     5.1879     6.1105 
   H  63    3.6033     6.3665     4.9004     5.7225     6.5350     8.3654 
   H  64    4.2254     6.8083     4.7492     5.9222     7.0769     8.8075 
   H  65    4.8167     6.9845     4.1997     5.7603     7.4332     8.9684 
   H  66    5.9849     6.1864     1.2791     3.8918     7.2879     7.9307 
   H  67    5.2900     5.3122     1.2780     3.1197     6.4177     7.0768 
   H  68    4.2184     2.1652     3.6075     1.0777     3.5845     3.8695 
   H  69    4.2100     1.3986     4.3792     1.5468     2.9442     3.0903 
   H  70    1.5994     4.6740     5.2735     4.8747     4.5634     6.6299 
   H  71    2.0898     5.5434     5.7311     5.6697     5.3428     7.4886 
   H  72    2.7822     5.7145     5.0409     5.3880     5.7686     7.7037 
   H  73    0.8339     3.3332     5.8620     4.4689     2.8967     5.1664 
   H  74    3.9368     0.8693     4.9099     2.1236     2.3679     2.7383 
   H  75    3.9567     1.8024     3.9886     1.4361     3.1782     3.5948 
   H  76    4.2718     1.0536     4.7455     1.8409     2.6788     2.7196 
   H  77    3.5103     0.7994     5.2090     2.5717     1.9420     2.7988 
   H  78    3.4599     0.7994     5.2686     2.6461     1.8728     2.7988 
   H  79    3.1753     1.0536     6.0834     3.5221     1.0219     2.7196 
   H  80    2.3232     1.8024     5.8404     3.6593     1.5482     3.5948 
   H  81    4.3861     1.8861     3.9006     1.0918     3.4135     3.5046 
   H  82    3.5124     6.8343     5.8968     6.5303     6.7574     8.8115 
   H  83    3.1143     1.4630     6.5854     4.0530     0.5466     2.8053 
   H  84    2.7798     2.3385     7.2153     4.8539     0.8180     3.4635 
   H  85    1.9421     2.5334     6.6654     4.6006     1.5198     4.0448 
   H  86    0.6200     3.8868     6.8145     5.3801     3.0072     5.5320 
   H  87    5.4683     6.2499     2.1114     4.2825     7.1668     8.1015 
   H  88    6.3081     7.0679     2.2901     4.9312     8.0320     8.8814 
   H  89    6.5968     6.8213     1.5201     4.4356     7.9450     8.5352 
   H  90    5.0080     1.2347     6.8709     3.8460     1.8397     0.8742 
   H  91    6.9942     4.4498     2.9490     1.7732     6.1411     5.3209 
   H  92    6.1428     5.4511     0.3274     2.8293     6.7779     7.0200 
   H  93    5.7212     3.2380     9.0090     6.0570     2.3716     2.2901 
   H  94    8.4471     6.0659     3.2162     3.3533     7.7610     6.8141 
   H  95    7.7568     6.8343     1.3245     4.0130     8.2740     8.2096 
   H  96    5.8400     1.7733     6.7684     3.6556     2.8292     0.6199 
   H  97    8.7737     7.0886     2.6216     4.2100     8.6952     8.1224 
   H  98    4.3009     2.7431     8.3221     5.6129     1.2346     2.8292 
   H  99    6.8909     3.2070     8.4998     5.3856     3.4849     1.2347 
   H 100    6.6528     4.4727    10.2436     7.2814     3.4849     3.3533 
   H 101    8.4555     4.8213     9.9192     6.8104     5.0104     2.8292 
   H 102    8.2627     5.7415    11.4488     8.3902     5.0104     4.2101 
   H 103    9.0493     5.8809    11.3051     8.1901     5.6199     4.0131 
   H 104    6.6876     5.8194    11.4465     8.7077     4.3433     5.2330 
   H 105    3.8959     3.7980     8.9623     6.5277     2.0699     4.2029 
   H 106    6.7592     6.8429    12.2014     9.6810     5.1927     6.6019 
   H 107    4.0174     5.2330     9.9082     7.7787     3.5191     5.8193 
   H 108    5.6030     6.6018    11.5086     9.2770     4.8707     6.8428 

              O  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    1.7320     0.0000 
   C  15    8.5472     6.8154     0.0000 
   C  16    9.5179     7.7894     1.0416     0.0000 
   C  17    8.4593     6.7385     0.9999     1.7760     0.0000 
   C  18   10.3339     8.6019     1.8002     1.0417     2.0694     0.0000 
   C  19    7.9912     6.2741     1.0000     1.6103     1.8477     2.5994 
   C  20    7.0258     5.3199     1.8478     2.6068     2.4142     3.5737 
   C  21    9.3541     7.6497     1.7760     2.0693     1.0417     1.8001 
   C  22   10.2583     8.5386     2.0693     1.8001     1.8002     1.0416 
   C  23    6.1689     4.4433     2.4142     3.3510     2.6130     4.2143 
   C  24   10.2262     8.5134     2.0216     1.0503     2.8262     1.4823 
   C  25    7.7622     6.0703     1.8477     2.7548     1.0000     3.0450 
   C  26    6.2420     4.5810     2.8486     3.5804     3.3473     4.5663 
   C  27    6.0466     4.3244     2.6131     3.6468     2.4141     4.3361 
   C  28    8.4892     6.8092     2.0000     2.6877     1.0000     2.7063 
   C  29    6.7643     5.0780     2.4141     3.4337     1.8477     3.9097 
   C  30    5.2915     3.6056     3.4605     4.3300     3.7175     5.2501 
   C  31    5.1800     3.4480     3.3689     4.3568     3.3473     5.1542 
   C  32    5.0227     3.3012     3.5575     4.5007     3.6545     5.3571 
   C  33    5.7614     4.1076     3.2452     4.0260     3.6545     4.9946 
   C  34    4.3242     2.6095     4.2909     5.3029     4.1354     6.0480 
   C  35   10.1528     8.4620     2.3458     1.5321     3.2548     2.1270 
   C  36    8.2756     6.6763     2.8268     2.8834     3.7652     3.8954 
   C  37   10.9533     9.2421     2.7014     1.6779     3.4233     1.7148 
   C  38    3.6056     2.0001     5.1556     6.0552     5.2889     6.9541 
   C  39    9.1564     7.5961     3.4865     3.2584     4.4753     4.1677 
   C  40    2.9999     1.7321     6.1033     6.9698     6.2776     7.8956 
   C  41    9.2671     7.8055     4.4492     4.2584     5.4260     5.1609 
   C  42   10.0076     8.4025     3.4179     2.8989     4.4122     3.6471 
   C  43    2.0000     1.0001     6.8692     7.7835     6.9373     8.6693 
   C  44   10.2095     8.7780     5.1923     4.8411     6.1882     5.6419 
   C  45   10.8860     9.3128     4.3413     3.7022     5.3216     4.3008 
   C  46   10.9794     9.4845     5.1466     4.6069     6.1427     5.2690 
   C  47    1.7321     1.7321     7.8010     8.6888     7.9096     9.5988 
   C  48    2.6457     2.6458     8.0368     8.8546     8.2631     9.8133 
   C  49    1.0001     2.0001     8.5901     9.5131     8.6185    10.3900 
   C  50    1.0000     1.0000     7.7062     8.6994     7.5581     9.4768 
   C  51    3.0000     3.4641     9.0144     9.8141     9.2582    10.7833 
   C  52    1.7321     3.0000     9.5110    10.4121     9.5767    11.3107 
   C  53    1.7320     1.7320     7.8518     8.8753     7.5768     9.5732 
   C  54    2.6458     3.6056     9.7054    10.5508     9.8707    11.4933 
   C  55    2.0000     2.6457     8.8083     9.8375     8.4927    10.5102 
   C  56    2.6457     1.9999     7.1401     8.1767     6.7803     8.8128 
   C  57    2.9999     3.4640     9.1023    10.1424     8.6838    10.7378 
   C  58    3.4640     2.9999     7.4998     8.5412     7.0183     9.0832 
   C  59    3.6055     3.6055     8.4960     9.5371     7.9983    10.0658 
   H  60    8.7119     6.9935     0.8500     0.9479     1.8499     1.9818 
   H  61   11.1267     9.3961     2.6288     1.8763     2.7414     0.8499 
   H  62    8.6069     6.8918     0.9408     1.0976     1.9361     2.1336 
   H  63    9.9020     8.2084     2.3368     2.4435     1.6617     1.9073 
   H  64   10.4709     8.7670     2.5711     2.4124     2.0981     1.6387 
   H  65   10.8717     9.1500     2.5786     2.0981     2.4124     1.1173 
   H  66   10.6720     8.9723     2.6261     1.6703     3.4463     1.9713 
   H  67    9.7952     8.0973     1.9578     1.2204     2.8883     1.9685 
   H  68    6.7406     5.1130     2.8209     3.3956     3.4810     4.4209 
   H  69    5.9810     4.3841     3.4395     4.1155     3.9665     5.1221 
   H  70    7.8718     6.1964     2.0939     2.9524     1.1767     3.1529 
   H  71    8.5665     6.9257     2.6199     3.2788     1.6200     3.1959 
   H  72    9.1069     7.4233     2.0939     2.5494     1.1767     2.3402 
   H  73    6.1680     4.4964     2.9499     3.9851     2.4588     4.5115 
   H  74    5.4380     3.8196     3.6700     4.4429     4.0672     5.4167 
   H  75    6.3611     4.7204     2.9225     3.5965     3.4814     4.6009 
   H  76    5.6277     4.0526     3.7635     4.4710     4.2393     5.4696 
   H  77    5.1666     3.4976     3.6456     4.5001     3.9192     5.4306 
   H  78    5.1153     3.4405     3.6649     4.5298     3.9192     5.4534 
   H  79    4.4055     2.6882     4.1754     5.1205     4.2393     5.9744 
   H  80    5.0056     3.2751     3.5566     4.5566     3.4814     5.3317 
   H  81    6.4678     4.8726     3.2008     3.7861     3.8299     4.8115 
   H  82   10.0009     8.3570     3.1829     3.4254     2.3302     2.8972 
   H  83    4.0064     2.2748     4.5409     5.5168     4.5074     6.3298 
   H  84    3.8289     2.1598     4.8781     5.8985     4.6650     6.6175 
   H  85    4.7026     3.0351     4.1200     5.1552     3.8283     5.8190 
   H  86    5.9349     4.3741     3.8299     4.8465     3.2007     5.2686 
   H  87   10.6078     8.8851     2.1944     1.1528     2.8405     1.1089 
   H  88   11.4654     9.7460     3.0683     2.0272     3.6634     1.7212 
   H  89   11.3222     9.6259     3.2479     2.2518     4.0173     2.3281 
   H  90    3.6200     2.2901     5.6653     6.4916     5.9168     7.4430 
   H  91    8.7972     7.3859     4.6598     4.5968     5.6048     5.5482 
   H  92   10.0255     8.3801     2.9274     2.3168     3.9059     3.0300 
   H  93    1.3799     0.8744     7.3722     8.3085     7.3848     9.1710 
   H  94   10.3502     8.9822     5.7725     5.4517     6.7643     6.2610 
   H  95   11.4124     9.8159     4.4919     3.7360     5.4402     4.1951 
   H  96    4.2100     3.1408     6.0374     6.7578     6.4300     7.7577 
   H  97   11.5564    10.0786     5.7055     5.1122     6.6966     5.7103 
   H  98    2.2900     0.6200     6.2928     7.2838     6.1711     8.0678 
   H  99    3.1408     2.8293     7.6286     8.4098     7.9144     9.3871 
   H 100    0.3800     1.7733     8.5498     9.5038     8.5064    10.3439 
   H 101    3.6200     4.0131     9.2304     9.9871     9.5332    10.9766 
   H 102    1.8397     3.3533    10.0052    10.9243    10.0301    11.8052 
   H 103    3.1408     4.2101    10.3031    11.1378    10.4816    12.0875 
   H 104    1.7732     2.8292     9.2642    10.2853     8.9911    10.9889 
   H 105    2.8291     1.7732     6.5365     7.5711     6.2027     8.2234 
   H 106    3.3533     4.0130     9.7137    10.7543     9.2821    11.3398 
   H 107    4.0130     3.3532     7.1592     8.1969     6.6174     8.6867 
   H 108    4.2100     4.2099     8.7789     9.8161     8.2238    10.2928 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.7548     3.4338     0.0000 
   C  22    3.0449     3.9097     1.0417     0.0000 
   C  23    1.8477     0.9999     3.6467     4.3361     0.0000 
   C  24    2.2422     3.2028     3.0290     2.5020     4.0883     0.0000 
   C  25    2.4142     2.6131     1.6103     2.5994     2.4141     3.8006 
   C  26    1.9720     1.0015     4.3834     4.9061     1.0714     4.0783 
   C  27    2.4142     1.8477     3.3510     4.2143     1.0000     4.5404 
   C  28    2.7979     3.2004     1.0078     2.0492     3.1350     3.7267 
   C  29    2.6130     2.4141     2.6067     3.5737     1.8477     4.4356 
   C  30    2.7423     1.7507     4.7505     5.4300     1.1045     4.9507 
   C  31    2.9092     2.0586     4.3223     5.1395     1.0714     5.1426 
   C  32    2.9734     2.0364     4.6588     5.4247     1.1500     5.2143 
   C  33    2.4159     1.4220     4.6961     5.2809     1.1500     4.5544 
   C  34    3.8989     3.0579     5.0407     5.9341     2.0705     6.1228 
   C  35    2.2878     3.1536     3.5892     3.1348     4.1080     0.6494 
   C  36    1.9319     1.9739     4.5952     4.6495     2.8959     2.7792 
   C  37    2.9724     3.9282     3.4590     2.7470     4.8187     0.7304 
   C  38    4.4739     3.4823     6.2887     7.0577     2.7447     6.6788 
   C  39    2.7321     2.9501     5.1874     5.0567     3.8917     2.8159 
   C  40    5.3702     4.3705     7.2832     8.0367     3.7071     7.5346 
   C  41    3.6327     3.6757     6.1722     6.0567     4.5337     3.7811 
   C  42    2.9095     3.4208     4.9513     4.6272     4.4153     2.1837 
   C  43    6.2059     5.2142     7.9076     8.7257     4.4550     8.4086 
   C  44    4.4641     4.6171     6.8476     6.6058     5.5058     4.1836 
   C  45    3.8984     4.4168     5.7714     5.3258     5.4087     2.8238 
   C  46    4.5749     4.9312     6.6706     6.2831     5.8876     3.7870 
   C  47    7.0947     6.0961     8.8897     9.6909     5.3904     9.2664 
   C  48    7.2445     6.2490     9.2756    10.0071     5.6710     9.3324 
   C  49    7.9378     6.9462     9.5662    10.4145     6.1774    10.1391 
   C  50    7.2137     6.2760     8.4263     9.3518     5.3709     9.4558 
   C  51    8.2039     7.2128    10.2730    10.9964     6.6611    10.2594 
   C  52    8.8221     7.8246    10.5360    11.3683     7.0972    10.9983 
   C  53    7.4759     6.5955     8.3661     9.3395     5.6340     9.7050 
   C  54    8.9431     7.9442    10.8636    11.6391     7.3126    11.0540 
   C  55    8.4596     7.5887     9.2454    10.2360     6.6217    10.6828 
   C  56    6.8606     6.0437     7.5164     8.5117     5.0530     9.0567 
   C  57    8.8553     8.0437     9.3524    10.3705     7.0528    11.0407 
   C  58    7.3431     6.6061     7.6476     8.6731     5.6062     9.4763 
   C  59    8.3423     7.5979     8.6006     9.6317     6.5980    10.4754 
   H  60    0.7214     1.7131     2.5467     2.5961     2.5595     1.5309 
   H  61    3.4493     4.4221     2.1844     1.1628     5.0395     2.0465 
   H  62    0.6200     1.5938     2.6703     2.7450     2.4676     1.6226 
   H  63    3.3311     4.0455     0.6200     0.9087     4.2642     3.3003 
   H  64    3.5667     4.3765     1.1173     0.6200     4.7053     3.1134 
   H  65    3.5146     4.4259     1.6387     0.6200     4.9110     2.5689 
   H  66    2.7396     3.6533     3.6188     3.0122     4.5823     0.6201 
   H  67    1.8919     2.7803     3.2895     2.9278     3.7220     0.6200 
   H  68    1.8488     1.0764     4.4877     4.8865     1.5821     3.7472 
   H  69    2.5234     1.5954     5.0015     5.5047     1.6133     4.5264 
   H  70    2.7085     2.9173     1.5839     2.6107     2.6869     4.0024 
   H  71    3.4014     3.7395     1.4060     2.4078     3.5627     4.3071 
   H  72    3.0149     3.5699     0.5400     1.5335     3.6340     3.5393 
   H  73    3.0021     2.6070     3.2225     4.1937     1.8307     4.9611 
   H  74    2.8327     1.8431     5.1088     5.7046     1.5162     4.9461 
   H  75    2.0020     1.0850     4.5102     4.9897     1.3065     4.0339 
   H  76    2.8705     1.9159     5.2793     5.8209     1.7700     4.9001 
   H  77    2.9041     1.9068     4.9532     5.6256     1.3065     5.0973 
   H  78    2.9382     1.9434     4.9508     5.6347     1.3065     5.1390 
   H  79    3.5868     2.6346     5.2281     6.0211     1.7700     5.8252 
   H  80    3.1335     2.2992     4.4347     5.2797     1.3065     5.3608 
   H  81    2.2359     1.4158     4.8465     5.2686     1.7364     4.1211 
   H  82    4.1430     4.7340     1.4158     1.8699     4.7744     4.3012 
   H  83    4.0231     3.1002     5.4598     6.3048     2.1794     6.2652 
   H  84    4.5148     3.6776     5.5303     6.4555     2.6904     6.7335 
   H  85    3.8713     3.1399     4.6668     5.6077     2.1433     6.0411 
   H  86    3.9597     3.5615     3.7861     4.8115     2.7274     5.8514 
   H  87    2.6240     3.6147     2.8391     2.1490     4.4425     0.5748 
   H  88    3.4744     4.4538     3.5214     2.6712     5.3064     1.2677 
   H  89    3.3990     4.3086     4.0789     3.3529     5.2415     1.2269 
   H  90    4.8831     3.8848     6.9404     7.6442     3.3109     7.0095 
   H  91    3.7684     3.6437     6.4191     6.3943     4.4139     4.2287 
   H  92    2.5565     3.2163     4.3822     4.0181     4.2149     1.5636 
   H  93    6.7465     5.7626     8.3316     9.1816     4.9635     8.9638 
   H  94    5.0107     5.0915     7.4466     7.2216     5.9408     4.8036 
   H  95    4.1763     4.7949     5.7835     5.2354     5.7944     2.7637 
   H  96    5.1588     4.1950     7.4700     8.0797     3.8323     7.1400 
   H  97    5.1698     5.5480     7.1814     6.7388     6.5068     4.2370 
   H  98    5.8016     4.8725     7.0651     7.9693     3.9569     8.0438 
   H  99    6.8007     5.8138     8.9399     9.6305     5.3048     8.8440 
   H 100    7.9562     6.9789     9.4228    10.3066     6.1531    10.1817 
   H 101    8.3822     7.4039    10.5596    11.2430     6.9223    10.3749 
   H 102    9.3441     8.3500    10.9714    11.8273     7.5920    11.5364 
   H 103    9.5285     8.5311    11.4774    12.2464     7.9163    11.6222 
   H 104    8.8690     7.9710     9.7709    10.7500     7.0229    11.1035 
   H 105    6.2430     5.4238     6.9657     7.9496     4.4332     8.4433 
   H 106    9.4741     8.6638     9.9344    10.9568     7.6728    11.6568 
   H 107    7.0763     6.3984     7.1931     8.2270     5.4040     9.1587 
   H 108    8.6871     7.9851     8.7651     9.8037     6.9866    10.7785 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.3688     0.0000 
   C  27    1.8477     2.0587     0.0000 
   C  28    0.7654     4.0367     2.6130     0.0000 
   C  29    0.9999     2.9092     0.9999     1.7320     0.0000 
   C  30    3.4605     1.0016     1.7508     4.2030     2.7423     0.0000 
   C  31    2.8485     1.7508     1.0016     3.6138     1.9720     1.0016 
   C  32    3.2451     1.4989     1.4221     4.0069     2.4159     0.5851 
   C  33    3.5575     0.4830     2.0365     4.2638     2.9734     0.5851 
   C  34    3.4695     2.6533     1.7253     4.2179     2.4874     1.7253 
   C  35    4.1863     3.9277     4.6869     4.2053     4.7154     4.8618 
   C  36    4.3206     2.1729     3.8174     4.7290     4.3394     3.1694 
   C  37    4.4170     4.7870     5.2576     4.2592     5.1092     5.6734 
   C  38    4.8352     2.6419     2.9877     5.6005     3.9357     1.7320 
   C  39    5.1451     3.1577     4.7978     5.4683     5.2640     4.1458 
   C  40    5.8352     3.4574     3.9877     6.6005     4.9308     2.6458 
   C  41    6.0404     3.6480     5.4956     6.4101     6.0663     4.5721 
   C  42    5.2213     3.8578     5.2232     5.4087     5.5225     4.8593 
   C  43    6.3862     4.3539     4.5594     7.1461     5.4278     3.4641 
   C  44    6.8768     4.6430     6.4535     7.1852     6.9770     5.5719 
   C  45    6.1698     4.8096     6.2231     6.3082     6.5097     5.8099 
   C  46    6.9341     5.1449     6.7758     7.1401     7.1741     6.1215 
   C  47    7.3793     5.1894     5.5464     8.1405     6.4252     4.3589 
   C  48    7.8351     5.2821     5.9875     8.6005     6.9251     4.5826 
   C  49    8.0118     6.0773     6.2169     8.7617     7.0307     5.1962 
   C  50    6.8252     5.5668     5.1563     7.5409     5.8253     4.5826 
   C  51    8.8351     6.2349     6.9874     9.6004     7.9233     5.5678 
   C  52    8.9921     6.9215     7.1850     9.7451     8.0158     6.0828 
   C  53    6.7563     6.0015     5.2440     7.4273     5.7671     5.0000 
   C  54    9.3698     6.9912     7.5307    10.1325     8.4218     6.2450 
   C  55    7.6409     7.0016     6.1958     8.2865     6.6640     6.0000 
   C  56    5.9142     5.5718     4.5305     6.5547     4.9435     4.5826 
   C  57    7.7748     7.5532     6.5038     8.3645     6.8363     6.5574 
   C  58    6.0864     6.2510     4.9435     6.6532     5.1735     5.2915 
   C  59    7.0554     7.2165     5.9435     7.6003     6.1573     6.2450 
   H  60    2.6531     2.6571     3.0415     2.8500     3.0745     3.4611 
   H  61    3.6548     5.4158     5.0991     3.1812     4.5841     6.0877 
   H  62    2.7015     2.5232     2.9922     2.9347     3.0746     3.3443 
   H  63    2.1398     5.0009     3.9349     1.4358     3.1382     5.3673 
   H  64    2.7181     5.3597     4.4644     2.0476     3.7176     5.8089 
   H  65    3.2171     5.4270     4.8258     2.6439     4.1935     5.9965 
   H  66    4.4191     4.4645     5.0969     4.3425     5.0368     5.3814 
   H  67    3.8034     3.5889     4.2852     3.8538     4.3146     4.5042 
   H  68    3.6691     0.6200     2.5814     4.2753     3.3470     1.5954 
   H  69    3.9737     0.6201     2.5507     4.6515     3.4595     1.0765 
   H  70    0.3056     3.6597     2.0540     0.6200     1.1259     3.7137 
   H  71    1.1547     4.5227     2.9073     0.6200     1.9359     4.5885 
   H  72    1.3591     4.4682     3.1947     0.6200     2.3454     4.7232 
   H  73    1.6126     2.8927     0.8339     2.3215     0.6200     2.5138 
   H  74    3.9298     0.8707     2.3178     4.6492     3.2889     0.6200 
   H  75    3.5566     0.2462     2.2993     4.2071     3.1335     1.1881 
   H  76    4.1754     0.9152     2.6347     4.8765     3.5868     0.9832 
   H  77    3.6648     1.0838     1.9434     4.4079     2.9382     0.2050 
   H  78    3.6456     1.1437     1.9069     4.3919     2.9041     0.2050 
   H  79    3.7634     1.9841     1.9159     4.5288     2.8705     0.9832 
   H  80    2.9224     1.9885     1.0851     3.6865     2.0020     1.1881 
   H  81    3.9597     0.6690     2.7274     4.5926     3.5615     1.4816 
   H  82    2.4113     5.6309     4.2536     1.6517     3.3256     5.8516 
   H  83    3.9312     2.5057     2.1088     4.6919     2.9801     1.5085 
   H  84    3.9338     3.2417     2.2814     4.6615     2.9355     2.2814 
   H  85    3.0644     2.9274     1.5086     3.7865     2.0647     2.1087 
   H  86    2.2358     3.7575     1.7363     2.7966     1.4158     3.2185 
   H  87    3.8392     4.5337     4.7947     3.6499     4.5737     5.3641 
   H  88    4.6630     5.3444     5.6714     4.4076     5.4320     6.2043 
   H  89    5.0048     5.1035     5.7501     4.8712     5.6620     6.0308 
   H  90    5.5568     2.9353     3.7250     6.3183     4.7037     2.2146 
   H  91    6.1336     3.4478     5.4022     6.5662     6.0577     4.3064 
   H  92    4.7621     3.7997     4.9449     4.8931     5.1464     4.7888 
   H  93    6.7797     4.9298     4.9822     7.5314     5.8015     4.0131 
   H  94    7.4246     5.0252     6.9085     7.7582     7.4794     5.9141 
   H  95    6.3388     5.2727     6.5570     6.4043     6.7624     6.2740 
   H  96    6.1995     3.1948     4.4253     6.9456     5.4239     2.7431 
   H  97    7.5103     5.7627     7.3913     7.6901     7.7754     6.7368 
   H  98    5.4770     4.2032     3.7604     6.2102     4.4812     3.2070 
   H  99    7.5484     4.8294     5.7083     8.3116     6.6730     4.2029 
   H 100    7.8430     6.1608     6.0926     8.5801     6.8496     5.2330 
   H 101    9.1642     6.4110     7.3214     9.9281     8.2789     5.8193 
   H 102    9.4084     7.4655     7.6248    10.1539     8.4219     6.6019 
   H 103    9.9876     7.5700     8.1474    10.7507     9.0410     6.8428 
   H 104    8.1623     7.3301     6.6585     8.8235     7.1766     6.3328 
   H 105    5.3580     4.9606     3.9244     6.0183     4.3762     3.9755 
   H 106    8.3647     8.1693     7.1186     8.9420     7.4345     7.1725 
   H 107    5.6614     6.1331     4.6624     6.1906     4.7873     5.2100 
   H 108    7.2582     7.6602     6.2749     7.7585     6.4014     6.7055 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    0.4830     0.0000 
   C  33    1.4989     1.1499     0.0000 
   C  34    1.0000     1.1596     2.3046     0.0000 
   C  35    5.1786     5.1899     4.4107     6.1751     0.0000 
   C  36    3.8520     3.6642     2.6043     4.8057     2.3385     0.0000 
   C  37    5.8725     5.9438     5.2658     6.8514     1.0000     3.3347 
   C  38    1.9868     1.6346     2.1596     1.6931     6.5658     4.6859 
   C  39    4.8513     4.6544     3.5714     5.8008     2.2247     1.0000 
   C  40    2.9868     2.6248     2.9801     2.6047     7.3714     5.3446 
   C  41    5.3966     5.1270     3.9873     6.2865     3.1656     1.7320 
   C  42    5.4447     5.3178     4.3108     6.4289     1.5360     1.7320 
   C  43    3.5905     3.3170     3.8711     2.9591     8.2816     6.3144 
   C  44    6.3891     6.1256     4.9871     7.2852     3.5358     2.6456 
   C  45    6.4298     6.2862     5.2493     7.4085     2.2001     2.6457 
   C  46    6.8507     6.6437     5.5408     7.7947     3.1483     3.0000 
   C  47    4.5679     4.2684     4.7120     3.9591     9.1000     7.0340 
   C  48    4.9868     4.6178     4.8286     4.5410     9.0989     6.9121 
   C  49    5.2760     5.0331     5.5953     4.5438    10.0029     7.9865 
   C  50    4.3427     4.2438     5.0968     3.4323     9.4262     7.6733 
   C  51    5.9868     5.6161     5.7907     5.5262    10.0008     7.7707 
   C  52    6.2297     5.9623     6.4439     5.5285    10.8298     8.7402 
   C  53    4.5668     4.5723     5.5555     3.5825     9.7403     8.1597 
   C  54    6.5431     6.2172     6.5297     5.9591    10.8288     8.6423 
   C  55    5.5522     5.5695     6.5551     4.5614    10.7296     9.1591 
   C  56    3.9853     4.0852     5.1621     2.9860     9.1459     7.7443 
   C  57    5.9853     6.0757     7.1313     4.9859    11.1420     9.7257 
   C  58    4.5694     4.7523     5.8766     3.6014     9.6266     8.4069 
   C  59    5.5543     5.7181     6.8293     4.5762    10.6263     9.3799 
   H  60    3.6118     3.6924     3.1149     4.5933     1.6577     2.0748 
   H  61    5.9531     6.1759     5.8421     6.8214     2.6837     4.6718 
   H  62    3.5274     3.5919     2.9851     4.5146     1.6948     1.9370 
   H  63    4.9166     5.2642     5.3161     5.6036     3.9054     5.1243 
   H  64    5.4280     5.7504     5.7082     6.1580     3.7502     5.2387 
   H  65    5.7410     6.0140     5.8194     6.5478     3.2183     4.9809 
   H  66    5.6481     5.6859     4.9466     6.6384     0.5678     2.9019 
   H  67    4.7912     4.8153     4.0706     5.7857     0.4038     2.1624 
   H  68    2.3665     2.1158     1.0251     3.2722     3.5159     1.5792 
   H  69    2.0340     1.6600     0.5393     2.7972     4.3076     2.2968 
   H  70    3.0541     3.4688     3.8345     3.6127     4.4152     4.6209 
   H  71    3.9006     4.3283     4.7091     4.3844     4.8047     5.3332 
   H  72    4.1905     4.5659     4.7357     4.8270     4.0799     4.9136 
   H  73    1.6082     2.0860     2.8545     1.9379     5.1962     4.5786 
   H  74    1.6216     1.1873     0.4249     2.2758     4.7766     2.8567 
   H  75    1.9885     1.7151     0.6200     2.8737     3.8457     1.9851 
   H  76    1.9841     1.5556     0.6200     2.6385     4.6841     2.6484 
   H  77    1.1437     0.6870     0.6199     1.7703     4.9886     3.2236 
   H  78    1.0838     0.6199     0.6870     1.6944     5.0381     3.2912 
   H  79    0.9152     0.6200     1.5556     0.9249     5.7842     4.1523 
   H  80    0.2462     0.6200     1.7151     0.7660     5.4091     4.0976 
   H  81    2.3657     2.0467     0.8985     3.2031     3.8672     1.8086 
   H  82    5.2552     5.6564     5.8891     5.8015     4.9036     6.0077 
   H  83    1.1767     1.0650     2.0853     0.6201     6.2536     4.6772 
   H  84    1.6201     1.7430     2.8664     0.6200     6.7934     5.4054 
   H  85    1.1766     1.5245     2.6539     0.6199     6.1583     5.0083 
   H  86    2.2263     2.6992     3.6473     2.1125     6.1219     5.5352 
   H  87    5.4734     5.5853     5.0020     6.4338     1.1766     3.3467 
   H  88    6.3439     6.4449     5.8193     7.3080     1.6201     3.9533 
   H  89    6.3075     6.3427     5.5863     7.2978     1.1766     3.4363 
   H  90    2.7320     2.3117     2.4700     2.5626     6.8197     4.7496 
   H  91    5.1923     4.8795     3.7296     6.0317     3.6403     1.8397 
   H  92    5.2730     5.1997     4.2729     6.2702     0.9162     1.8397 
   H  93    4.0445     3.8153     4.4469     3.3141     8.8557     6.9200 
   H  94    6.7758     6.4819     5.3335     7.6381     4.1558     3.1408 
   H  95    6.8377     6.7261     5.7265     7.8277     2.2042     3.1407 
   H  96    3.4766     3.0114     2.7988     3.4833     6.8634     4.6344 
   H  97    7.4705     7.2615     6.1552     8.4133     3.6158     3.6199 
   H  98    2.9273     2.8368     3.7447     2.0359     8.0256     6.3436 
   H  99    4.7086     4.3056     4.3926     4.3776     8.5860     6.3664 
   H 100    5.1941     5.0032     5.6782     4.3822    10.0845     8.1526 
   H 101    6.3204     5.9237     5.9872     5.9355    10.0810     7.8072 
   H 102    6.6900     6.4485     6.9852     5.9389    11.3843     9.3213 
   H 103    7.1582     6.8273     7.1131     6.5791    11.3828     9.1722 
   H 104    5.9611     5.9378     6.8708     4.9860    11.1224     9.4662 
   H 105    3.3653     3.4704     4.5571     2.3661     8.5276     7.1322 
   H 106    6.6053     6.6940     7.7450     5.6060    11.7611    10.3414 
   H 107    4.4068     4.6469     5.7917     3.4878     9.3452     8.2585 
   H 108    5.9642     6.1625     7.2906     5.0078    10.9606     9.8102 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    7.3990     0.0000 
   C  39    3.1864     5.5970     0.0000 
   C  40    8.2444     1.0001     6.1872     0.0000 
   C  41    4.0852     5.8188     1.0000     6.2674     0.0000 
   C  42    2.3772     6.4159     0.9999     7.0709     1.7320     0.0000 
   C  43    9.1272     1.7321     7.1741     1.0000     7.2673     8.0446 
   C  44    4.3269     6.7990     1.7320     7.2109     1.0000     1.9999 
   C  45    2.7720     7.3166     1.7320     7.9192     2.0000     1.0000 
   C  46    3.7709     7.4877     2.0000     7.9821     1.7321     1.7320 
   C  47    9.9764     2.6458     7.8371     1.7320     7.8252     8.7492 
   C  48   10.0209     3.0000     7.6281     2.0000     7.4915     8.5827 
   C  49   10.8565     3.4641     8.8095     2.6457     8.8186     9.7091 
   C  50   10.1859     3.0000     8.5957     2.6457     8.8011     9.3978 
   C  51   10.9381     4.0000     8.4345     3.0000     8.2185     9.4072 
   C  52   11.7084     4.3589     9.5163     3.4640     9.4440    10.4450 
   C  53   10.4338     3.6056     9.1170     3.4640     9.4112     9.8593 
   C  54   11.7463     4.5826     9.3449     3.6055     9.1693    10.3060 
   C  55   11.4105     4.5826    10.1147     4.3589    10.3974    10.8593 
   C  56    9.7796     3.4641     8.7273     3.6055     9.1187     9.4007 
   C  57   11.7606     5.2915    10.7023     5.1961    11.0552    11.3934 
   C  58   10.1859     4.3589     9.4021     4.5826     9.8622    10.0130 
   C  59   11.1843     5.1962    10.3724     5.2915    10.8072    10.9990 
   H  60    2.2609     5.1931     2.6526     6.0818     3.6287     2.5761 
   H  61    1.9809     7.7832     4.8485     8.7318     5.8240     4.2165 
   H  62    2.3526     5.0761     2.5464     5.9570     3.5144     2.5199 
   H  63    3.6217     6.8906     5.6577     7.8870     6.6520     5.3406 
   H  64    3.3163     7.3839     5.6707     8.3746     6.6707     5.2469 
   H  65    2.6450     7.6439     5.2846     8.6172     6.2782     4.7494 
   H  66    0.4694     7.0956     2.7181     7.9159     3.6166     1.9142 
   H  67    1.2233     6.2183     2.2245     7.0427     3.2058     1.7009 
   H  68    4.4293     3.1367     2.5504     3.8707     3.0302     3.2919 
   H  69    5.2153     2.3897     3.2160     3.0836     3.5393     4.0280 
   H  70    4.5954     5.0361     5.4367     6.0347     6.3382     5.4908 
   H  71    4.8089     5.8715     6.0850     6.8666     7.0224     6.0271 
   H  72    3.9916     6.1756     5.5692     7.1753     6.5403     5.3971 
   H  73    5.6511     3.4851     5.5408     4.4651     6.2804     5.8901 
   H  74    5.6515     1.8349     3.7894     2.5959     4.1119     4.5837 
   H  75    4.7318     2.7555     2.9577     3.5257     3.4171     3.6913 
   H  76    5.5907     2.0529     3.5444     2.7126     3.8059     4.3803 
   H  77    5.8169     1.5823     4.1868     2.4700     4.5704     4.9302 
   H  78    5.8600     1.5400     4.2567     2.4432     4.6451     4.9950 
   H  79    6.5540     1.0718     5.1260     2.0718     5.5203     5.8406 
   H  80    6.0899     1.9342     5.0969     2.9289     5.6361     5.6901 
   H  81    4.7952     2.8784     2.7303     3.5565     3.0917     3.5402 
   H  82    4.6112     7.2401     6.5989     8.2394     7.5861     6.3241 
   H  83    6.9954     1.0733     5.6541     2.0042     6.0508     6.3574 
   H  84    7.4611     1.7890     6.3972     2.5425     6.8535     7.0414 
   H  85    6.7614     2.3129     6.0082     3.2126     6.5724     6.5586 
   H  86    6.5233     3.8012     6.5026     4.7114     7.2274     6.8540 
   H  87    0.6200     7.0961     3.3826     7.9777     4.3385     2.7026 
   H  88    0.6200     7.9350     3.7926     8.7993     4.6720     2.9490 
   H  89    0.6200     7.7399     3.1037     8.5479     3.9146     2.1833 
   H  90    7.7115     0.8743     5.5776     0.6200     5.6474     6.4711 
   H  91    4.5940     5.4207     1.4158     5.8001     0.6200     2.2901 
   H  92    1.7953     6.4201     1.4158     7.1416     2.2901     0.6201 
   H  93    9.6860     2.2902     7.7877     1.6200     7.8873     8.6514 
   H  94    4.9395     7.0301     2.2901     7.3649     1.4158     2.6200 
   H  95    2.5528     7.8266     2.2900     8.4618     2.6200     1.4157 
   H  96    7.8087     1.8397     5.3382     1.4158     5.2346     6.2936 
   H  97    4.1357     8.0844     2.6199     8.5570     2.2901     2.2900 
   H  98    8.7740     1.7733     7.2907     1.8397     7.5716     8.0554 
   H  99    9.5223     2.7431     7.0552     1.7732     6.8917     8.0188 
   H 100   10.9059     3.5192     9.0131     2.8292     9.0864     9.8833 
   H 101   11.0370     4.3433     8.4119     3.3532     8.1239     9.3984 
   H 102   12.2507     4.8708    10.1104     4.0130    10.0531    11.0322 
   H 103   12.3093     5.1928     9.8480     4.2100     9.6323    10.8182 
   H 104   11.8331     4.8213    10.4039     4.4726    10.6344    11.1815 
   H 105    9.1672     2.9436     8.1176     3.2069     8.5243     8.7837 
   H 106   12.3760     5.8809    11.3164     5.7415    11.6599    12.0117 
   H 107    9.8578     4.4726     9.2581     4.8212     9.7737     9.8187 
   H 108   11.4778     5.7415    10.8071     5.8808    11.2769    11.4005 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    8.2103     0.0000 
   C  45    8.9057     1.7320     0.0000 
   C  46    8.9810     1.0000     1.0000     0.0000 
   C  47    1.0000     8.7279     9.5651     9.5554     0.0000 
   C  48    1.7320     8.3386     9.3313     9.2200     1.0000     0.0000 
   C  49    1.7320     9.7257    10.5398    10.5475     1.0000     1.7320 
   C  50    1.7321     9.7707    10.3115    10.4834     2.0000     3.0000 
   C  51    2.6457     9.0167    10.1120     9.9326     1.7320     1.0000 
   C  52    2.6457    10.3130    11.2369    11.1758     1.7320     1.9999 
   C  53    2.6457    10.3976    10.8048    11.0543     3.0000     4.0000 
   C  54    3.0000     9.9857    11.0386    10.8904     2.0000     1.7320 
   C  55    3.4641    11.3809    11.8044    12.0476     3.6056     4.5826 
   C  56    3.0000    10.1164    10.3713    10.7028     3.6056     4.5826 
   C  57    4.3589    12.0486    12.3596    12.6665     4.5826     5.5677 
   C  58    4.0000    10.8622    10.9993    11.3951     4.5826     5.5677 
   C  59    4.5826    11.8068    11.9825    12.3610     5.0000     5.9999 
   H  60    6.9252     4.3473     3.5168     4.3011     7.8088     7.9390 
   H  61    9.4920     6.2130     4.7393     5.7335    10.4289    10.6571 
   H  62    6.8081     4.2524     3.4759     4.2366     7.6855     7.8052 
   H  63    8.4943     7.2801     6.1051     7.0365     9.4804     9.8820 
   H  64    9.0168     7.2257     5.9365     6.8981     9.9956    10.3612 
   H  65    9.3221     6.7478     5.3548     6.3374    10.2823    10.5785 
   H  66    8.8170     3.8790     2.3730     3.3649     9.6463     9.6585 
   H  67    7.9403     3.6809     2.4830     3.3902     8.7738     8.8012 
   H  68    4.8098     4.0239     4.2246     4.5305     5.5925     5.5918 
   H  69    4.0328     4.5380     4.9287     5.1456     4.8021     4.8065 
   H  70    6.5524     7.1678     6.4307     7.2090     7.5491     8.0329 
   H  71    7.3414     7.8038     6.9217     7.7587     8.3409     8.8600 
   H  72    7.7440     7.2559     6.2451     7.1247     8.7359     9.1748 
   H  73    4.8963     7.2235     6.8869     7.4949     5.8961     6.4436 
   H  74    3.5142     5.1095     5.4963     5.7235     4.3268     4.4137 
   H  75    4.4469     4.4141     4.6296     4.9359     5.2547     5.3014 
   H  76    3.6691     4.7993     5.2664     5.4460     4.4279     4.4322 
   H  77    3.3114     5.5701     5.8689     6.1485     4.1908     4.3926 
   H  78    3.2713     5.6448     5.9361     6.2206     4.1592     4.3776 
   H  79    2.7076     6.5198     6.7931     7.0955     3.6707     4.0717 
   H  80    3.4744     6.6297     6.6757     7.0960     4.4619     4.9247 
   H  81    4.5140     4.0917     4.4403     4.6714     5.2668     5.2319 
   H  82    8.7520     8.2463     7.1026     8.0282     9.7501    10.2383 
   H  83    2.4553     7.0501     7.3150     7.6259     3.4486     3.9681 
   H  84    2.6826     7.8533     8.0179     8.3865     3.6688     4.3579 
   H  85    3.5003     7.5639     7.5519     8.0081     4.4971     5.1248 
   H  86    4.9538     8.1781     7.8500     8.4603     5.9404     6.6101 
   H  87    8.8282     4.6972     3.2474     4.2339     9.7070     9.8091 
   H  88    9.6663     4.8563     3.2330     4.2303    10.5308    10.5996 
   H  89    9.4574     4.0185     2.3647     3.3590    10.2763    10.2658 
   H  90    1.6200     6.5912     7.3094     7.3629     2.2901     2.3716 
   H  91    6.7988     1.4157     2.6200     2.2901     7.3130     6.9392 
   H  92    8.0935     2.6200     1.4158     2.2901     8.8480     8.7503 
   H  93    0.6200     8.8301     9.5188     9.6005     0.8743     1.8397 
   H  94    8.3588     0.6201     2.2901     1.4158     8.8141     8.3594 
   H  95    9.4419     2.2901     0.6200     1.4158    10.1239     9.9142 
   H  96    2.2900     6.1172     7.0448     6.9667     2.6200     2.2901 
   H  97    9.5567     1.4158     1.4157     0.6199    10.1091     9.7441 
   H  98    1.4158     8.5581     8.9890     9.2184     2.2901     3.1408 
   H  99    1.8397     7.7292     8.7491     8.6178     1.4158     0.6200 
   H 100    1.8397    10.0167    10.7449    10.8065     1.4158     2.2900 
   H 101    3.1407     8.8772    10.0567     9.8171     2.2901     1.4158 
   H 102    3.1407    10.9270    11.8340    11.7851     2.2901     2.6200 
   H 103    3.6200    10.4228    11.5276    11.3440     2.6200     2.2900 
   H 104    3.5192    11.6071    12.1103    12.3089     3.4849     4.4186 
   H 105    2.7431     9.5232     9.7560    10.0970     3.4849     4.4186 
   H 106    4.8708    12.6518    12.9768    13.2775     5.0104     5.9770 
   H 107    4.3433    10.7719    10.8127    11.2574     5.0104     5.9769 
   H 108    5.1927    12.2769    12.3905    12.8024     5.6200     6.6200 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    1.7321     0.0000 
   C  51    1.9999     3.6056     0.0000 
   C  52    1.0000     2.6458     1.7320     0.0000 
   C  53    2.6458     1.0000     4.5826     3.4641     0.0000 
   C  54    1.7320     3.4641     1.0000     1.0000     4.3589     0.0000 
   C  55    3.0000     1.7321     5.0000     3.6056     1.0001     4.5826 
   C  56    3.4641     1.7320     5.2915     4.3589     1.0000     5.1962 
   C  57    4.0000     2.6457     5.9999     4.5826     1.7321     5.5677 
   C  58    4.3589     2.6457     6.2450     5.1961     1.7320     6.0827 
   C  59    4.5826     2.9999     6.5574     5.2915     2.0000     6.2450 
   H  60    8.6572     7.9296     8.8908     9.5376     8.1749     9.6445 
   H  61   11.2079    10.2538    11.6292    12.1359    10.3116    12.3326 
   H  62    8.5400     7.8333     8.7544     9.4154     8.0936     9.5133 
   H  63   10.1403     8.9625    10.8801    11.1153     8.8628    11.4597 
   H  64   10.6809     9.5410    11.3562    11.6487     9.4651    11.9638 
   H  65   11.0169     9.9684    11.5641    11.9665     9.9595    12.2219 
   H  66   10.5417     9.9287    10.5641    11.3772    10.2148    11.3875 
   H  67    9.6658     9.0562     9.7156    10.5052     9.3559    10.5281 
   H  68    6.5136     6.1068     6.5123     7.3192     6.5804     7.3186 
   H  69    5.7284     5.3829     5.7359     6.5278     5.9104     6.5311 
   H  70    8.1551     6.9218     9.0323     9.1411     6.8097     9.5446 
   H  71    8.9059     7.5967     9.8577     9.8990     7.4013    10.3402 
   H  72    9.3701     8.1602    10.1747    10.3511     8.0453    10.7241 
   H  73    6.4653     5.2205     7.4371     7.4559     5.1476     7.8960 
   H  74    5.2280     4.8167     5.3714     6.0583     5.3330     6.1207 
   H  75    6.1609     5.7119     6.2403     6.9852     6.1752     7.0204 
   H  76    5.3582     5.0525     5.3654     6.1525     5.6115     6.1557 
   H  77    5.0425     4.4830     5.3752     5.9181     4.9360     6.0627 
   H  78    5.0031     4.4237     5.3629     5.8846     4.8687     6.0409 
   H  79    4.4173     3.6421     5.0717     5.3531     4.0200     5.6357 
   H  80    5.1382     4.1496     5.9237     6.1023     4.3445     6.4484 
   H  81    6.2021     5.8711     6.1429     6.9878     6.3903     6.9616 
   H  82   10.3332     9.0305    11.2379    11.3244     8.8200    11.7473 
   H  83    4.1115     3.1916     4.9609     5.0763     3.5118     5.4426 
   H  84    4.1463     2.8977     5.3156     5.1435     2.9774     5.6557 
   H  85    5.0155     3.7608     6.1020     6.0105     3.7555     6.4935 
   H  86    6.3742     4.9472     7.5791     7.3742     4.6978     7.9237 
   H  87   10.5603     9.8102    10.7473    11.4371    10.0123    11.5238 
   H  88   11.3977    10.6767    11.5245    12.2625    10.8876    12.3216 
   H  89   11.1793    10.5846    11.1600    12.0057    10.8742    11.9967 
   H  90    3.2379     3.2380     3.3532     4.0130     4.0130     4.0601 
   H  91    8.3104     8.3747     7.6425     8.9061     9.0257     8.6018 
   H  92    9.7873     9.3663     9.6099    10.5628     9.7698    10.4810 
   H  93    1.2346     1.2346     2.6008     2.2146     2.2145     2.7430 
   H  94    9.8141     9.9653     8.9832    10.3506    10.6357     9.9662 
   H  95   11.0924    10.8120    10.7068    11.8062    11.2739    11.6268 
   H  96    3.6199     4.0130     3.1407     4.2100     4.8707     4.0130 
   H  97   11.1042    11.0765    10.4312    11.7118    11.6591    11.3982 
   H  98    2.6200     1.4157     4.0131     3.6200     1.8396     4.2101 
   H  99    2.2900     3.3533     1.4158     2.6200     4.3433     2.2901 
   H 100    0.6200     1.2347     2.6200     1.4158     2.0699     2.2901 
   H 101    2.6200     4.2101     0.6200     2.2900     5.1927     1.4158 
   H 102    1.4158     2.8292     2.2900     0.6200     3.5192     1.4158 
   H 103    2.2900     4.0131     1.4157     1.4157     4.8708     0.6200 
   H 104    2.7431     1.8397     4.7206     3.2070     1.4158     4.2029 
   H 105    3.5191     1.8396     5.2100     4.4726     1.4157     5.2330 
   H 106    4.3434     3.1408     6.3328     4.8213     2.2901     5.8193 
   H 107    4.8708     3.1407     6.7055     5.7415     2.2900     6.6018 
   H 108    5.1927     3.6199     7.1724     5.8809     2.6200     6.8428 

              C  55      C  56      C  57      C  58      C  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    1.7321     0.0000 
   C  57    1.0000     2.0000     0.0000 
   C  58    2.0000     1.0000     1.7320     0.0000 
   C  59    1.7320     1.7321     1.0000     1.0000     0.0000 
   H  60    9.1542     7.5372     9.5263     7.9851     8.9850     0.0000 
   H  61   11.2331     9.5217    11.4181     9.7393    10.7101     2.8230 
   H  62    9.0759     7.4692     9.4614     7.9333     8.9332     0.1530 
   H  63    9.7211     7.9891     9.7839     8.0655     9.0000     3.0541 
   H  64   10.3325     8.6011    10.4076     8.6914     9.6285     3.1719 
   H  65   10.8554     9.1305    10.9846     9.2839    10.2390     2.9877 
   H  66   11.1992     9.5932    11.5838    10.0397    11.0396     2.0581 
   H  67   10.3433     8.7523    10.7471     9.2261    10.2260     1.2539 
   H  68    7.5799     6.1773     8.1525     6.8680     7.8307     2.4482 
   H  69    6.9057     5.5799     7.5263     6.3320     7.2697     3.1757 
   H  70    7.6739     5.9428     7.7686     6.0646     7.0211     2.9167 
   H  71    8.2174     6.4888     8.2217     6.4943     7.4109     3.4699 
   H  72    8.9001     7.1681     8.9638     7.2471     8.1856     2.9166 
   H  73    6.0444     4.3252     6.2273     4.5774     5.5667     3.5401 
   H  74    6.3287     5.0069     6.9493     5.7715     6.7023     3.5255 
   H  75    7.1749     5.7703     7.7450     6.4656     7.4262     2.6591 
   H  76    6.6026     5.3241     7.2495     6.1080     7.0294     3.5354 
   H  77    5.9355     4.5571     6.5190     5.2949     6.2370     3.6199 
   H  78    5.8684     4.4841     6.4477     5.2195     6.1624     3.6557 
   H  79    5.0199     3.6079     5.5763     4.3489     5.2869     4.3069 
   H  80    5.3261     3.7467     5.7466     4.3236     5.3090     3.8305 
   H  81    7.3868     6.0393     7.9956     6.7705     7.7180     2.8385 
   H  82    9.6179     7.8947     9.5785     7.8466     8.7338     3.9623 
   H  83    4.5106     3.0771     5.0489     3.8230     4.7568     4.7381 
   H  84    3.9494     2.3668     4.3665     3.0117     3.9752     5.2054 
   H  85    4.6942     3.0220     4.9996     3.4775     4.4748     4.5296 
   H  86    5.5147     3.7843     5.5682     3.8620     4.8226     4.4723 
   H  87   10.9792     9.3252    11.2938     9.6937    10.6894     1.9033 
   H  88   11.8554    10.2019    12.1695    10.5654    11.5601     2.7535 
   H  89   11.8586    10.2513    12.2410    10.6914    11.6911     2.7147 
   H  90    4.9340     4.0601     5.7415     5.0104     5.7745     5.5849 
   H  91   10.0024     8.7867    10.6946     9.5674    10.4937     3.8782 
   H  92   10.7682     9.2556    11.2549     9.8177    10.8116     2.1116 
   H  93    2.9435     2.7430     3.8787     3.7288     4.2028     7.4676 
   H  94   11.6080    10.4067    12.3108    11.1853    12.1135     4.9321 
   H  95   12.2740    10.8054    12.8005    11.4000    12.3898     3.7073 
   H  96    5.7415     5.0104     6.6018     5.9770     6.7055     5.8190 
   H  97   12.6510    11.3169    13.2775    12.0134    12.9781     4.8659 
   H  98    2.8292     1.7732     3.5191     2.7430     3.4848     6.5162 
   H  99    5.0104     4.8213     5.9770     5.8193     6.3328     7.4826 
   H 100    2.3800     2.9436     3.3800     3.7979     3.9754     8.6776 
   H 101    5.6200     5.8809     6.6200     6.8428     7.1724     9.0521 
   H 102    3.4849     4.4726     4.4186     5.2330     5.2100    10.0624 
   H 103    5.0104     5.7415     5.9769     6.6018     6.7055    10.2261 
   H 104    0.6200     2.2901     1.4157     2.6200     2.2900     9.5727 
   H 105    2.2901     0.6199     2.6200     1.4158     2.2900     6.9220 
   H 106    1.4158     2.6201     0.6200     2.2901     1.4158    10.1438 
   H 107    2.6200     1.4157     2.2901     0.6201     1.4158     7.6924 
   H 108    2.2901     2.2900     1.4158     1.4157     0.6200     9.3093 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.9735     0.0000 
   H  63    2.0381     3.1878     0.0000 
   H  64    1.5343     3.3175     0.6308     0.0000 
   H  65    0.7473     3.1404     1.3567     0.7983     0.0000 
   H  66    2.3688     2.1250     3.8506     3.6068     2.9875     0.0000 
   H  67    2.6241     1.2931     3.6478     3.5478     3.0832     0.8774 
   H  68    5.2673     2.3007     5.0929     5.3878     5.3633     4.0708 
   H  69    5.9718     3.0338     5.6183     5.9689     6.0141     4.8615 
   H  70    3.7088     2.9727     2.0534     2.6587     3.2193     4.6224 
   H  71    3.5692     3.5542     1.6223     2.2511     2.9530     4.9182 
   H  72    2.6933     3.0261     0.8218     1.4443     2.0941     4.1373 
   H  73    5.1988     3.5207     3.7431     4.3300     4.8135     5.5505 
   H  74    6.2648     3.3929     5.7288     6.1280     6.2442     5.3201 
   H  75    5.4507     2.5187     5.1246     5.4615     5.4949     4.3920 
   H  76    6.3195     3.3955     5.8984     6.2698     6.3418     5.2380 
   H  77    6.2705     3.4995     5.5703     6.0090     6.1892     5.5150 
   H  78    6.2917     3.5371     5.5671     6.0117     6.2015     5.5620 
   H  79    6.7905     4.2038     5.8263     6.3289     6.6153     6.2878 
   H  80    6.1212     3.7500     5.0200     5.5464     5.8862     5.8731 
   H  81    5.6579     2.6908     5.4555     5.7634     5.7503     4.4267 
   H  82    2.9142     4.0859     1.0010     1.3803     2.1768     4.8501 
   H  83    7.1298     4.6429     6.0419     6.5725     6.9098     6.7460 
   H  84    7.3766     5.1292     6.0734     6.6460     7.0729     7.2537 
   H  85    6.5575     4.4695     5.2026     5.7805     6.2267     6.5877 
   H  86    5.8895     4.4619     4.2213     4.8419     5.4219     6.4519 
   H  87    1.5162     2.0218     3.0110     2.7340     2.1084     0.8801 
   H  88    1.7017     2.8617     3.5773     3.1782     2.4323     1.0778 
   H  89    2.5135     2.7840     4.2351     3.9102     3.2117     0.6594 
   H  90    8.2861     5.4547     7.5526     8.0133     8.2109     7.3701 
   H  91    6.2527     3.7495     6.9308     6.9995     6.6611     4.1247 
   H  92    3.5983     2.0824     4.7494     4.6370     4.1300     1.3265 
   H  93    9.9846     7.3546     8.9065     9.4463     9.7851     9.3857 
   H  94    6.8324     4.8317     7.8876     7.8415     7.3676     4.4945 
   H  95    4.5314     3.6909     6.0609     5.8307     5.1931     2.2241 
   H  96    8.6076     5.6769     8.0893     8.5014     8.6149     7.4280 
   H  97    6.1155     4.8090     7.5208     7.3478     6.7513     3.7638 
   H  98    8.8509     6.4215     7.6166     8.1821     8.5835     8.5225 
   H  99   10.2347     7.3450     9.5525    10.0096    10.1896     9.1490 
   H 100   11.1471     8.5678     9.9815    10.5401    10.9164    10.6116 
   H 101   11.8256     8.9113    11.1724    11.6276    11.7976    10.6475 
   H 102   12.6236     9.9434    11.5413    12.0872    12.4307    11.9278 
   H 103   12.9286    10.0932    12.0747    12.5760    12.8270    11.9438 
   H 104   11.7269     9.4880    10.2593    10.8656    11.3699    11.6051 
   H 105    8.9432     6.8526     7.4541     8.0598     8.5692     8.9771 
   H 106   12.0128    10.0797    10.3555    10.9813    11.5692    12.2015 
   H 107    9.3147     7.6508     7.5859     8.2149     8.8319     9.7357 
   H 108   10.9054     9.2658     9.1314     9.7621    10.4024    11.3547 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    3.2096     0.0000 
   H  69    3.9978     0.7920     0.0000 
   H  70    4.0390     3.9706     4.2608     0.0000 
   H  71    4.4600     4.8064     5.1284     0.8768     0.0000 
   H  72    3.7630     4.6433     5.0880     1.2400     0.8767     0.0000 
   H  73    4.7927     3.4084     3.3765     1.7039     2.4469     2.9402 
   H  74    4.4470     1.3026     0.5779     4.1994     5.0760     5.1347 
   H  75    3.5214     0.4074     0.5215     3.8513     4.7078     4.6191 
   H  76    4.3739     1.1683     0.3765     4.4537     5.3279     5.3380 
   H  77    4.6376     1.6444     1.0384     3.9170     4.7914     4.9281 
   H  78    4.6846     1.7120     1.1143     3.8944     4.7676     4.9175 
   H  79    5.4145     2.5765     1.9838     3.9655     4.8050     5.1053 
   H  80    5.0197     2.6060     2.2447     3.1093     3.9378     4.2757 
   H  81    3.5729     0.3906     0.4888     4.2572     5.1068     4.9830 
   H  82    4.6380     5.8064     6.2503     2.2063     1.4344     1.1649 
   H  83    5.8772     3.1038     2.5130     4.1020     4.9062     5.2887 
   H  84    6.4032     3.8573     3.3339     4.0454     4.7659     5.2785 
   H  85    5.7600     3.5427     3.1784     3.1696     3.8917     4.4044 
   H  86    5.7197     4.3079     4.1840     2.2027     2.7060     3.3998 
   H  87    1.1937     4.2441     5.0118     4.0052     4.1932     3.3721 
   H  88    1.8242     5.0122     5.7933     4.8092     4.9148     4.0614 
   H  89    1.5287     4.6897     5.4816     5.1926     5.4257     4.6112 
   H  90    6.5012     3.3065     2.5149     5.7778     6.6312     6.8724 
   H  91    3.6299     2.8496     3.2409     6.4367     7.1676     6.7506 
   H  92    1.1016     3.2865     4.0615     5.0191     5.5074     4.8437 
   H  93    8.5083     5.4030     4.6320     6.9267     7.6865     8.1384 
   H  94    4.2986     4.4133     4.8552     7.7191     8.3751     7.8463 
   H  95    2.5524     4.7072     5.4372     6.5836     7.0070     6.2814 
   H  96    6.5854     3.3977     2.6433     6.4452     7.3159     7.4641 
   H  97    3.8919     5.1474     5.7534     7.7807     8.3068     7.6490 
   H  98    7.6521     4.7664     4.0781     5.5951     6.3143     6.8261 
   H  99    8.2998     5.0969     4.3219     7.7622     8.6071     8.8703 
   H 100    9.7342     6.6376     5.8663     7.9659     8.6835     9.1950 
   H 101    9.8140     6.6355     5.8780     9.3745    10.2145    10.4892 
   H 102   11.0536     7.8809     7.0912     9.5438    10.2790    10.7652 
   H 103   11.0889     7.8800     7.0960    10.1635    10.9601    11.3413 
   H 104   10.7417     7.8909     7.1880     8.2078     8.7755     9.4399 
   H 105    8.1345     5.5687     4.9852     5.4021     5.9857     6.6353 
   H 106   11.3659     8.7671     8.1350     8.3508     8.7820     9.5370 
   H 107    8.9424     6.7530     6.2740     5.6168     5.9951     6.7726 
   H 108   10.5582     8.2782     7.7476     7.1989     7.5225     8.3266 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    3.1080     0.0000 
   H  75    3.1330     0.9331     0.0000 
   H  76    3.4398     0.3686     0.8768     0.0000 
   H  77    2.6927     0.5090     1.2399     0.8768     0.0000 
   H  78    2.6455     0.5836     1.3065     0.9506     0.0762     0.0000 
   H  79    2.4469     1.4240     2.1691     1.7700     0.9506     0.8768 
   H  80    1.5723     1.8021     2.2239     2.1691     1.3065     1.2399 
   H  81    3.5613     1.0591     0.4300     0.8452     1.4826     1.5564 
   H  82    3.8685     6.2832     5.7836     6.4952     6.0566     6.0419 
   H  83    2.4762     1.9486     2.6964     2.2869     1.4817     1.4080 
   H  84    2.3420     2.7864     3.4542     3.1371     2.2957     2.2197 
   H  85    1.4658     2.7074     3.1647     3.0760     2.2002     2.1279 
   H  86    0.9658     3.8365     4.0026     4.1908     3.3698     3.3101 
   H  87    5.1338     5.4044     4.5085     5.3820     5.5210     5.5580 
   H  88    5.9998     6.2129     5.3016     6.1674     6.3552     6.3951 
   H  89    6.1873     5.9532     5.0222     5.8580     6.1611     6.2094 
   H  90    4.2941     2.0649     2.9801     2.1395     2.0222     2.0098 
   H  91    6.2123     3.7959     3.2058     3.4644     4.2791     4.3551 
   H  92    5.5584     4.5885     3.6653     4.4294     4.8835     4.9427 
   H  93    5.2421     4.1029     5.0332     4.2722     3.8712     3.8263 
   H  94    7.6959     5.4141     4.7880     5.0844     5.8936     5.9694 
   H  95    7.1783     5.9964     5.1070     5.7851     6.3459     6.4106 
   H  96    5.0808     2.3757     3.1613     2.2883     2.5381     2.5542 
   H  97    8.1051     6.3313     5.5522     6.0484     6.7612     6.8335 
   H  98    3.8925     3.5020     4.3644     3.7735     3.1253     3.0612 
   H  99    6.2275     3.9707     4.8286     3.9527     4.0054     3.9992 
   H 100    6.2639     5.3372     6.2670     5.5055     5.0968     5.0497 
   H 101    7.8181     5.5631     6.3931     5.5169     5.6206     5.6161 
   H 102    7.8472     6.6081     7.5387     6.7174     6.4440     6.4068 
   H 103    8.5159     6.7006     7.5914     6.7220     6.6582     6.6383 
   H 104    6.5566     6.6157     7.4901     6.8679     6.2518     6.1881 
   H 105    3.7563     4.4153     5.1622     4.7398     3.9568     3.8830 
   H 106    6.8284     7.5575     8.3597     7.8540     7.1315     7.0606 
   H 107    4.2126     5.7309     6.3584     6.0813     5.2373     5.1611 
   H 108    5.8313     7.1870     7.8770     7.5227     6.7104     6.6350 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81    2.4331     2.5933     0.0000 
   H  82    6.1687     5.3155     6.1477     0.0000 
   H  83    0.5312     1.0268     2.9643     6.3056     0.0000 
   H  84    1.3678     1.3848     3.7623     6.1974     0.8768     0.0000 
   H  85    1.4823     0.9425     3.5357     5.3221     1.2400     0.8768 
   H  86    2.8809     2.0935     4.4238     4.1225     2.7291     2.2718 
   H  87    6.2026     5.6807     4.6248     4.0047     6.6202     7.0349 
   H  88    7.0602     6.5533     5.3834     4.5323     7.4856     7.9103 
   H  89    6.9430     6.5325     5.0366     5.2208     7.4036     7.9130 
   H  90    1.8473     2.7235     2.9768     7.9681     1.9427     2.6486 
   H  91    5.2193     5.4242     2.8345     7.8343     5.7444     6.5748 
   H  92    5.7562     5.5148     3.5851     5.7390     6.2579     6.8889 
   H  93    3.1968     3.9040     5.1159     9.1106     2.8775     2.9419 
   H  94    6.8365     7.0119     4.4353     8.8493     7.3627     8.1884 
   H  95    7.2546     7.0821     4.9487     7.0618     7.7699     8.4426 
   H  96    2.6715     3.5188     3.0192     8.5947     2.8718     3.6285 
   H  97    7.7091     7.7157     5.2820     8.5180     8.2398     9.0041 
   H  98    2.2454     2.7371     4.5609     7.7469     1.7786     1.5510 
   H  99    3.8025     4.6746     4.7271     9.9592     3.7767     4.2781 
   H 100    4.3832     5.0331     6.3497    10.1169     4.0175     3.9226 
   H 101    5.4103     6.2776     6.2556    11.5743     5.3501     5.7714 
   H 102    5.8331     6.5489     7.5568    11.7102     5.5227     5.5131 
   H 103    6.2493     7.0658     7.5175    12.3667     6.0616     6.2734 
   H 104    5.3640     5.7438     7.6742    10.1843     4.8729     4.3870 
   H 105    3.0063     3.1268     5.4394     7.4048     2.4751     1.7471 
   H 106    6.1906     6.3666     8.6062    10.1239     5.6642     4.9864 
   H 107    4.3114     4.1615     6.6902     7.3214     3.8031     2.9446 
   H 108    5.7646     5.7181     8.1852     8.7996     5.2385     4.4246 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    1.4989     0.0000 
   H  87    6.3032     5.9816     0.0000 
   H  88    7.1799     6.8340     0.8768     0.0000 
   H  89    7.2437     7.0778     1.2399     0.8769     0.0000 
   H  90    3.1824     4.6637     7.4689     8.2768     7.9949     0.0000 
   H  91    6.3666     7.1380     4.7972     5.1941     4.4683     5.1810 
   H  92    6.3433     6.5139     2.0862     2.3887     1.6920     6.5585 
   H  93    3.8019     5.1958     9.3705    10.2160    10.0300     2.2400 
   H  94    7.9523     8.6416     5.3164     5.4610     4.6154     6.7496 
   H  95    7.9337     8.1337     3.0990     2.9240     2.0491     7.8566 
   H  96    4.0973     5.5476     7.6418     8.4011     8.0201     1.0000 
   H  97    8.6281     9.0708     4.6432     4.5396     3.6631     7.9371 
   H  98    2.4278     3.7541     8.3947     9.2618     9.1795     2.2901 
   H  99    4.9830     6.4812     9.3338    10.1089     9.7467     2.0000 
   H 100    4.7995     6.0863    10.5787    11.4294    11.2577     3.4458 
   H 101    6.5272     8.0174    10.8795    11.6335    11.2266     3.6200 
   H 102    6.3881     7.7016    11.9647    12.7977    12.5609     4.5801 
   H 103    7.1128     8.5400    12.0988    12.8892    12.5469     4.6468 
   H 104    5.1713     6.0696    11.4195    12.2940    12.2642     5.0728 
   H 105    2.4165     3.2823     8.7179     9.5947     9.6354     3.6056 
   H 106    5.6159     6.1483    11.9062    12.7816    12.8584     6.3006 
   H 107    3.2611     3.4256     9.3463    10.2119    10.3812     5.1927 
   H 108    4.8460     5.0248    10.9650    11.8296    12.0008     6.3492 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    2.8060     0.0000 
   H  93    7.4183     8.6892     0.0000 
   H  94    1.6200     3.2400     8.9758     0.0000 
   H  95    3.2400     1.6200    10.0515     2.8059     0.0000 
   H  96    4.7049     6.4740     2.8736     6.1941     7.6252     0.0000 
   H  97    2.8059     2.8059    10.1767     1.6200     1.6200     7.5080 
   H  98    7.1887     7.9953     1.4674     8.8010     9.4711     3.2380 
   H  99    6.3336     8.2060     2.1302     7.7430     9.3368     1.7320 
   H 100    8.6018     9.9238     1.2346    10.1382    11.2815     3.9665 
   H 101    7.5319     9.6388     3.1644     8.8022    10.6609     3.2379 
   H 102    9.5187    11.1378     2.6457    10.9685    12.3996     4.8184 
   H 103    9.0540    11.0119     3.3532    10.3758    12.1219     4.5379 
   H 104   10.2132    11.1195     2.9435    11.8050    12.5972     5.8080 
   H 105    8.2043     8.6359     2.6110     9.8242    10.1874     4.5826 
   H 106   11.2925    11.8748     4.3589    12.9070    13.4193     7.1371 
   H 107    9.5142     9.5888     4.1416    11.1241    11.1879     6.1809 
   H 108   10.9829    11.1875     4.8212    12.6009    12.7795     7.2919 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    9.8218     0.0000 
   H  99    9.1369     3.2380     0.0000 
   H 100   11.3764     2.3716     2.8059     0.0000 
   H 101   10.2927     4.5380     1.6200     3.2400     0.0000 
   H 102   12.3239     3.9665     3.2400     1.6200     2.8059     0.0000 
   H 103   11.8380     4.8185     2.8059     2.8059     1.6200     1.6200 
   H 104   12.9053     3.1269     4.9004     2.1385     5.3371     3.0074 
   H 105   10.7121     1.3799     4.5826     3.0713     5.7744     4.6666 
   H 106   13.8877     4.1077     6.4201     3.7289     6.9508     4.5826 
   H 107   11.8772     2.9999     6.1810     4.3318     7.2920     5.8080 
   H 108   13.4211     4.0600     6.9508     4.5826     7.7883     5.7744 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    4.5826     0.0000 
   H 105    5.8080     2.8059     0.0000 
   H 106    6.1810     1.6200     3.2400     0.0000 
   H 107    7.1370     3.2400     1.6200     2.8060     0.0000 
   H 108    7.2920     2.8059     2.8059     1.6201     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.3684022249
   O   2   -0.4528412116
   O   3   -0.4544819177
   O   4   -0.3839079266
   O   5   -0.3907243565
   O   6   -0.2936129225
   O   7   -0.3798967350
   O   8   -0.4549589098
   O   9   -0.2511442355
   O  10   -0.2449497269
   O  11   -0.2478126243
   O  12   -0.3786208089
   O  13   -0.2701840561
   N  14   -0.3014706164
   C  15    0.0579991382
   C  16    0.1695898481
   C  17    0.0650570487
   C  18    0.1034647736
   C  19    0.1403823541
   C  20    0.1156355570
   C  21    0.0703575864
   C  22    0.0043113814
   C  23    0.0216443451
   C  24    0.0908985107
   C  25    0.1744749859
   C  26    0.0215117360
   C  27   -0.0233729393
   C  28   -0.0498154448
   C  29    0.1355843328
   C  30    0.1270705365
   C  31   -0.0298935966
   C  32   -0.0532294676
   C  33   -0.0532294676
   C  34   -0.0399703356
   C  35    0.3046293361
   C  36    0.3395453895
   C  37    0.0332528770
   C  38    0.3387790140
   C  39    0.0590069750
   C  40    0.1739750112
   C  41   -0.0477684658
   C  42   -0.0477684658
   C  43    0.0849541055
   C  44   -0.0609836313
   C  45   -0.0609836313
   C  46   -0.0617175826
   C  47   -0.0242137972
   C  48   -0.0567093759
   C  49   -0.0567093759
   C  50    0.2446178380
   C  51   -0.0614415027
   C  52   -0.0614415027
   C  53    0.0367105240
   C  54   -0.0617402073
   C  55   -0.0496345773
   C  56   -0.0496345773
   C  57   -0.0610438632
   C  58   -0.0610438632
   C  59   -0.0617190926
   H  60    0.0388401829
   H  61    0.0637582031
   H  62    0.0767786915
   H  63    0.0603731623
   H  64    0.0316688455
   H  65    0.0316688455
   H  66    0.0600740235
   H  67    0.0600740235
   H  68    0.0333532213
   H  69    0.0333532213
   H  70    0.0240037153
   H  71    0.0240037153
   H  72    0.0240037153
   H  73    0.0720840343
   H  74    0.0782802064
   H  75    0.0238955426
   H  76    0.0238955426
   H  77    0.0238955426
   H  78    0.0238955426
   H  79    0.0238955426
   H  80    0.0238955426
   H  81    0.2103596756
   H  82    0.2098163703
   H  83    0.0275610141
   H  84    0.0275610141
   H  85    0.0275610141
   H  86    0.2107991432
   H  87    0.0341586974
   H  88    0.0341586974
   H  89    0.0341586974
   H  90    0.0732735015
   H  91    0.0625638968
   H  92    0.0625638968
   H  93    0.0579640101
   H  94    0.0617785559
   H  95    0.0617785559
   H  96    0.2106013707
   H  97    0.0617586050
   H  98    0.1497205235
   H  99    0.0620891425
   H 100    0.0620891425
   H 101    0.0617671875
   H 102    0.0617671875
   H 103    0.0617583613
   H 104    0.0625031451
   H 105    0.0625031451
   H 106    0.0617778092
   H 107    0.0617778092
   H 108    0.0617585991


BOND ANGLES
  18    1   24   C3   O3   C3     89.767
  16    2   35   C3   O3   C2    100.008
  19    3   36   C3   O3   C2    149.999
  20    4   81   C3   O3   HO    120.002
  21    5   82   C3   O3   HO    120.003
  29    7   86   C3   O3   HO    120.007
  30    8   38   C3   O3   C2    120.001
  40   12   96   C3   O3   HO    120.010
  43   14   50   C3  Nam   C2    119.997
  43   14   98   C3  Nam   HC    120.002
  50   14   98   C2  Nam   HC    120.001
  16   15   17   C3   C3   C3    120.888
  16   15   19   C3   C3   C3    104.115
  16   15   60   C3   C3   HC     59.114
  17   15   19   C3   C3   C3    134.997
  17   15   60   C3   C3   HC    179.974
  19   15   60   C3   C3   HC     45.002
   2   16   15   O3   C3   C3     90.447
   2   16   18   O3   C3   C3    149.996
   2   16   24   O3   C3   C3     59.759
  15   16   18   C3   C3   C3    119.557
  15   16   24   C3   C3   C3    150.206
  18   16   24   C3   C3   C3     90.237
  15   17   21   C3   C3   C3    120.882
  15   17   25   C3   C3   C2    135.003
  15   17   28   C3   C3   C3    179.974
  21   17   25   C3   C3   C2    104.115
  21   17   28   C3   C3   C3     59.116
  25   17   28   C2   C3   C3     44.999
   1   18   16   O3   C3   C3     90.234
   1   18   22   O3   C3   C3    150.209
   1   18   61   O3   C3   HC     75.107
  16   18   22   C3   C3   C3    119.557
  16   18   61   C3   C3   HC    165.341
  22   18   61   C3   C3   HC     75.102
   3   19   15   O3   C3   C3    132.495
   3   19   20   O3   C3   C3     92.504
   3   19   62   O3   C3   HC     66.243
  15   19   20   C3   C3   C3    135.001
  15   19   62   C3   C3   HC     66.252
  20   19   62   C3   C3   HC    158.747
   4   20   19   O3   C3   C3    112.500
   4   20   23   O3   C3   C3    112.503
   4   20   26   O3   C3   C3     47.772
  19   20   23   C3   C3   C3    134.997
  19   20   26   C3   C3   C3    160.273
  23   20   26   C3   C3   C3     64.731
   5   21   17   O3   C3   C3    120.224
   5   21   22   O3   C3   C3    120.218
   5   21   63   O3   C3   HC     60.110
  17   21   22   C3   C3   C3    119.558
  17   21   63   C3   C3   HC    179.666
  22   21   63   C3   C3   HC     60.109
  18   22   21   C3   C3   C3    119.558
  18   22   64   C3   C3   HC    160.301
  18   22   65   C3   C3   HC     80.153
  21   22   64   C3   C3   HC     80.141
  21   22   65   C3   C3   HC    160.289
  64   22   65   HC   C3   HC     80.148
  20   23   27   C3   C3   C2    135.003
  20   23   32   C3   C3   C3    142.494
  20   23   33   C3   C3   C3     82.500
  27   23   32   C2   C3   C3     82.503
  27   23   33   C2   C3   C3    142.497
  32   23   33   C3   C3   C3     59.994
   1   24   16   O3   C3   C3     89.763
   1   24   66   O3   C3   HC     90.075
   1   24   67   O3   C3   HC    179.847
  16   24   66   C3   C3   HC    179.838
  16   24   67   C3   C3   HC     90.084
  66   24   67   HC   C3   HC     90.078
   6   25   17   O2   C2   C3    112.500
   6   25   29   O2   C2   C3    112.503
  17   25   29   C3   C2   C3    134.997
  20   26   30   C3   C3   C3    121.849
  20   26   68   C3   C3   HC     79.388
  20   26   69   C3   C3   HC    158.772
  30   26   68   C3   C3   HC    158.763
  30   26   69   C3   C3   HC     79.379
  68   26   69   HC   C3   HC     79.384
  23   27   29   C3   C2   C3    134.997
  23   27   31   C3   C2   C2     64.724
  29   27   31   C3   C2   C2    160.279
  17   28   70   C3   C3   HC     90.006
  17   28   71   C3   C3   HC    179.974
  17   28   72   C3   C3   HC     90.003
  70   28   71   HC   C3   HC     90.000
  70   28   72   HC   C3   HC    179.974
  71   28   72   HC   C3   HC     89.991
   7   29   25   O3   C3   C2    112.497
   7   29   27   O3   C3   C2    112.497
   7   29   73   O3   C3   HC     56.245
  25   29   27   C2   C3   C2    135.005
  25   29   73   C2   C3   HC    168.742
  27   29   73   C2   C3   HC     56.253
   8   30   26   O3   C3   C3    119.077
   8   30   31   O3   C3   C2    119.077
   8   30   74   O3   C3   HC     59.534
  26   30   31   C3   C3   C2    121.847
  26   30   74   C3   C3   HC     59.543
  31   30   74   C2   C3   HC    178.610
  27   31   30   C2   C2   C3    121.853
  27   31   34   C2   C2   C3    119.074
  30   31   34   C3   C2   C3    119.073
  23   32   78   C3   C3   HC     90.007
  23   32   79   C3   C3   HC    179.974
  23   32   80   C3   C3   HC     89.999
  78   32   79   HC   C3   HC     90.002
  78   32   80   HC   C3   HC    179.974
  79   32   80   HC   C3   HC     89.991
  23   33   75   C3   C3   HC     89.999
  23   33   76   C3   C3   HC    179.974
  23   33   77   C3   C3   HC     90.007
  75   33   76   HC   C3   HC     89.991
  75   33   77   HC   C3   HC    179.974
  76   33   77   HC   C3   HC     90.002
  31   34   83   C2   C3   HC     90.004
  31   34   84   C2   C3   HC    179.974
  31   34   85   C2   C3   HC     90.003
  83   34   84   HC   C3   HC     89.991
  83   34   85   HC   C3   HC    179.974
  84   34   85   HC   C3   HC     90.002
   2   35    9   O3   C2   O2    120.004
   2   35   37   O3   C2   C3    119.997
   9   35   37   O2   C2   C3    119.999
   3   36   10   O3   C2   O2    119.994
   3   36   39   O3   C2  Car    120.006
  10   36   39   O2   C2  Car    120.000
  35   37   87   C2   C3   HC     90.000
  35   37   88   C2   C3   HC    179.974
  35   37   89   C2   C3   HC     90.000
  87   37   88   HC   C3   HC     89.993
  87   37   89   HC   C3   HC    179.974
  88   37   89   HC   C3   HC     90.007
   8   38   11   O3   C2   O2    120.004
   8   38   40   O3   C2   C3    120.005
  11   38   40   O2   C2   C3    119.991
  36   39   41   C2  Car  Car    119.995
  36   39   42   C2  Car  Car    120.003
  41   39   42  Car  Car  Car    120.002
  12   40   38   O3   C3   C2    119.991
  12   40   43   O3   C3   C3    120.004
  12   40   90   O3   C3   HC     59.993
  38   40   43   C2   C3   C3    120.005
  38   40   90   C2   C3   HC     59.998
  43   40   90   C3   C3   HC    179.974
  39   41   44  Car  Car  Car    119.995
  39   41   91  Car  Car   HC    120.007
  44   41   91  Car  Car   HC    119.999
  39   42   45  Car  Car  Car    120.003
  39   42   92  Car  Car   HC    119.999
  45   42   92  Car  Car   HC    119.997
  14   43   40  Nam   C3   C3    119.997
  14   43   47  Nam   C3  Car    120.002
  14   43   93  Nam   C3   HC     60.000
  40   43   47   C3   C3  Car    120.001
  40   43   93   C3   C3   HC    179.974
  47   43   93  Car   C3   HC     60.002
  41   44   46  Car  Car  Car    120.006
  41   44   94  Car  Car   HC    120.007
  46   44   94  Car  Car   HC    119.988
  42   45   46  Car  Car  Car    120.000
  42   45   95  Car  Car   HC    119.999
  46   45   95  Car  Car   HC    120.001
  44   46   45  Car  Car  Car    119.994
  44   46   97  Car  Car   HC    120.006
  45   46   97  Car  Car   HC    120.000
  43   47   48   C3  Car  Car    120.001
  43   47   49   C3  Car  Car    120.001
  48   47   49  Car  Car  Car    119.999
  47   48   51  Car  Car  Car    120.001
  47   48   99  Car  Car   HC    120.002
  51   48   99  Car  Car   HC    119.998
  47   49   52  Car  Car  Car    120.001
  47   49  100  Car  Car   HC    120.002
  52   49  100  Car  Car   HC    119.998
  13   50   14   O2   C2  Nam    120.001
  13   50   53   O2   C2  Car    120.001
  14   50   53  Nam   C2  Car    119.999
  48   51   54  Car  Car  Car    120.001
  48   51  101  Car  Car   HC    119.998
  54   51  101  Car  Car   HC    120.002
  49   52   54  Car  Car  Car    120.001
  49   52  102  Car  Car   HC    119.998
  54   52  102  Car  Car   HC    120.002
  50   53   55   C2  Car  Car    119.997
  50   53   56   C2  Car  Car    120.001
  55   53   56  Car  Car  Car    120.002
  51   54   52  Car  Car  Car    119.999
  51   54  103  Car  Car   HC    120.001
  52   54  103  Car  Car   HC    120.001
  53   55   57  Car  Car  Car    119.997
  53   55  104  Car  Car   HC    120.002
  57   55  104  Car  Car   HC    120.001
  53   56   58  Car  Car  Car    119.995
  53   56  105  Car  Car   HC    119.995
  58   56  105  Car  Car   HC    120.010
  55   57   59  Car  Car  Car    120.001
  55   57  106  Car  Car   HC    120.002
  59   57  106  Car  Car   HC    119.998
  56   58   59  Car  Car  Car    120.004
  56   58  107  Car  Car   HC    119.989
  59   58  107  Car  Car   HC    120.007
  57   59   58  Car  Car  Car    120.001
  57   59  108  Car  Car   HC    120.007
  58   59  108  Car  Car   HC    119.993


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


CHIRAL ATOMS
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026
 107   58   59  108      0.026