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(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid ID: AN-45956
CAS:564-16-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4(C(=CC3)[C@@H]3[C@@](CC4)(CC[C@@](C3)(C)C(=O)O)C)C)(CC2)C)(CC1)C)(C)C	636467
FORMULA: C30H48O3
MASS: 456.7003
EXACT MASS: 456.3603454
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2   10.6184     0.0000 
   O   3    9.9952     1.7320     0.0000 
   C   4    4.7859     6.1694     6.0208     0.0000 
   C   5    4.1971     6.4576     6.0354     0.9999     0.0000 
   C   6    3.1555     7.4860     6.9912     1.7760     1.0416     0.0000 
   C   7    5.7704     5.2254     5.2211     0.9999     1.7320     2.6902 
   C   8    2.7889     8.1691     7.8304     2.0694     1.8001     1.0416 
   C   9    4.5718     6.9650     6.9654     1.0417     1.7760     2.0694 
   C  10    6.1969     4.4928     4.2946     1.7320     2.0000     3.0415 
   C  11    3.6451     7.9337     7.8187     1.8002     2.0693     1.8001 
   C  12    1.8082     9.2298     8.8249     3.1543     2.7996     1.8500 
   C  13    7.2384     3.4808     3.4880     2.6902     3.0416     4.0830 
   C  14    7.8221     3.3844     3.8875     3.0693     3.6766     4.6974 
   C  15    4.7666     5.8806     5.2544     1.7320     1.0000     1.7603 
   C  16    6.4677     5.1815     5.5145     1.7603     2.6799     3.5361 
   C  17    2.7889     7.9412     7.2210     2.7597     1.8378     1.0851 
   C  18    7.4745     4.3440     4.9291     2.7087     3.5321     4.4685 
   C  19    5.2294     6.3800     6.4911     1.0001     1.9696     2.5351 
   C  20    5.7544     4.8809     4.3148     1.9999     1.7320     2.6798 
   C  21    1.0001     9.6232     9.0297     3.8083     3.1971     2.1555 
   C  22    3.7537     6.9149     6.2433     2.0281     1.0283     1.0000 
   C  23    1.8081     9.0260     8.2815     3.6509     2.8243     1.8751 
   C  24    5.8421     5.8037     6.0221     1.2856     2.2770     3.0153 
   C  25    7.8126     2.8170     2.4636     3.5693     3.6913     4.7010 
   C  26    8.9011     2.5625     3.4880     4.1542     4.7386     5.7674 
   C  27    8.8926     1.7321     1.7321     4.5411     4.7501     5.7703 
   C  28    9.3935     1.5201     2.4636     4.7850     5.1969     6.2383 
   C  29    1.5980    10.1837     9.8168     4.0528     3.7843     2.8499 
   C  30    2.4836     9.4821     9.2513     3.3128     3.2554     2.4945 
   C  31    8.4657     3.5861     4.4702     3.6822     4.4334     5.4117 
   C  32    9.0409     2.0000     1.0001     5.0227     5.0424     6.0085 
   C  33    9.8104     1.0000     1.0000     5.5358     5.7065     6.7135 
   H  34    5.0470     5.6195     5.2731     0.9340     0.8500     1.8915 
   H  35    2.7680     8.7722     8.5431     2.6030     2.5669     1.8916 
   H  36    4.7617     7.3207     7.4324     1.6388     2.3901     2.5786 
   H  37    5.1902     6.5237     6.6488     1.1174     2.0633     2.5711 
   H  38    3.2850     8.5537     8.4239     2.4124     2.5785     2.0980 
   H  39    4.0756     8.0675     8.0800     2.0981     2.5711     2.4124 
   H  40    8.0882     2.6721     2.9415     3.5075     3.8915     4.9329 
   H  41    5.0109     5.7905     4.9928     2.3451     1.5968     2.2030 
   H  42    4.2399     6.4620     5.7553     2.0295     1.0813     1.4309 
   H  43    5.9751     5.7869     6.0519     1.4462     2.4379     3.1707 
   H  44    6.7610     5.4541     5.9423     2.2140     3.1852     3.9621 
   H  45    3.4089     7.3561     6.6056     2.5127     1.5217     1.1539 
   H  46    2.9620     8.0583     7.2126     3.2627     2.2912     1.6818 
   H  47    7.5425     4.8369     5.5176     2.8770     3.7896     4.6521 
   H  48    8.0915     4.0704     4.8641     3.3287     4.1438     5.0875 
   H  49    4.7109     6.9765     7.0245     1.1766     1.9594     2.2624 
   H  50    5.5771     6.5839     6.8401     1.6200     2.5823     3.0757 
   H  51    5.7678     5.7886     5.9746     1.1766     2.1651     2.9161 
   H  52    6.1566     4.5862     3.8439     2.6200     2.2901     3.1709 
   H  53    0.8755     9.9986     9.4843     4.0256     3.5414     2.5170 
   H  54    4.2275     6.3944     5.8251     1.5150     0.5641     1.1766 
   H  55    4.2021     6.6122     5.8178     2.3900     1.4299     1.6200 
   H  56    3.3284     7.4507     6.6929     2.5884     1.6017     1.1767 
   H  57    2.2686     8.9299     8.0775     3.9040     2.9915     2.1702 
   H  58    1.5038     9.6084     8.8181     4.2630     3.4442     2.4873 
   H  59    5.2308     6.2946     6.3879     0.9034     1.8845     2.4867 
   H  60    5.9709     6.2162     6.5463     1.7499     2.7466     3.3536 
   H  61    6.4552     5.3396     5.7003     1.8051     2.7545     3.5735 
   H  62    8.0026     2.7804     2.0518     3.9953     3.9856     4.9538 
   H  63    7.2581     3.4076     2.8482     3.2037     3.1963     4.1787 
   H  64    8.8772     3.1056     4.1069     4.0929     4.7848     5.7871 
   H  65    9.5038     2.3984     3.6079     4.7423     5.3514     6.3769 
   H  66    9.8776     1.5261     2.8482     5.1986     5.6834     6.7241 
   H  67    9.8744     0.9003     2.0518     5.3345     5.6875     6.7252 
   H  68    2.1551    10.0750     9.8027     3.9077     3.7786     2.9345 
   H  69    2.9950     9.6872     9.5586     3.5516     3.6487     2.9938 
   H  70    2.9088     8.8929     8.7090     2.7289     2.7724     2.1454 
   H  71    0.9819    10.3779     9.9103     4.3304     3.9253     2.9226 
   H  72    1.7647    10.7794    10.4327     4.6309     4.3983     3.4699 
   H  73    2.2162    10.0242     9.7619     3.8558     3.7420     2.9105 
   H  74    8.0210     4.1755     4.9546     3.2667     4.0960     5.0304 
   H  75    8.8978     3.8388     4.8997     4.1386     4.9462     5.8964 
   H  76    8.9312     3.0092     4.0232     4.1489     4.8271     5.8340 
   H  77    9.6489     1.4955     0.5573     5.5480     5.6202     6.5996 
   H  78    9.1865     2.3715     0.8743     5.3932     5.3108     6.2327 
   H  79    8.4346     2.5558     1.5680     4.5214     4.4760     5.4240 
   H  80    0.6200    10.8914    10.1798     5.2125     4.5433     3.5106 
   H  81   11.1811     0.6199     1.8397     6.7749     7.0373     8.0600 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0693     0.0000 
   C   9    1.7603     1.8002     0.0000 
   C  10    1.0000     3.6766     2.6798     0.0000 
   C  11    2.7087     1.0416     1.0417     3.5321     0.0000 
   C  12    4.1543     1.0850     2.7917     4.7386     1.8377     0.0000 
   C  13    1.7761     4.6975     3.5361     1.0417     4.4686     5.7674 
   C  14    2.0694     5.1385     3.6862     1.8001     4.7050     6.2235 
   C  15    2.0000     2.7087     2.6902     1.7320     3.0692     3.6102 
   C  16    1.0416     3.6862     2.0137     1.7760     3.0553     4.7445 
   C  17    3.5694     1.8500     3.1542     3.6913     2.7996     2.1555 
   C  18    1.8001     4.7050     3.0552     2.0693     4.0969     5.7722 
   C  19    1.2855     2.4433     0.6846     2.2770     1.7234     3.4637 
   C  20    1.7320     3.5321     3.0415     1.0000     3.6766     4.5102 
   C  21    4.7850     1.8750     3.6752     5.1969     2.8242     1.0850 
   C  22    2.6801     2.0417     2.7063     2.6826     2.7114     2.7604 
   C  23    4.5413     2.1555     3.8200     4.7502     3.1971     1.8750 
   C  24    0.9999     3.0535     1.3353     1.9695     2.3758     4.0949 
   C  25    2.7598     5.4547     4.5019     1.8378     5.3695     6.4882 
   C  26    3.1543     6.2235     4.7444     2.7996     5.7723     7.3084 
   C  27    3.6509     6.4905     5.4111     2.8242     6.3327     7.5381 
   C  28    3.8084     6.8298     5.5144     3.1971     6.5087     7.9070 
   C  29    5.0459     2.0151     3.5322     5.6915     2.5005     1.0000 
   C  30    4.2749     1.4784     2.6460     5.0199     1.6055     1.0000 
   C  31    2.7215     5.7107     4.0829     2.7114     5.1246     6.7841 
   C  32    4.2376     6.8349     5.9744     3.2992     6.8198     7.8361 
   C  33    4.6509     7.4649     6.4111     3.8125     7.3299     8.5028 
   H  34    1.0828     2.5750     1.9719     1.1500     2.6051     3.6155 
   H  35    3.5718     0.8500     1.9908     4.3075     0.9572     0.9856 
   H  36    2.2140     2.0981     0.6200     3.1852     1.1173     2.9537 
   H  37    1.4462     2.4124     0.6200     2.4379     1.6387     3.4116 
   H  38    3.3287     1.1173     1.6387     4.1438     0.6200     1.5080 
   H  39    2.8769     1.6388     1.1173     3.7896     0.6200     2.2821 
   H  40    2.5535     5.5362     4.2959     1.8916     5.2621     6.6099 
   H  41    2.5069     3.2097     3.3103     2.0295     3.6572     4.0302 
   H  42    2.5068     2.4601     2.8552     2.3451     3.0207     3.2385 
   H  43    1.1173     3.1863     1.4430     2.0633     2.4779     4.2191 
   H  44    1.6387     3.9739     2.2017     2.3901     3.2139     4.9923 
   H  45    3.2038     2.1343     3.0993     3.1964     2.9529     2.6562 
   H  46    3.9954     2.4640     3.7410     3.9855     3.4193     2.6637 
   H  47    2.0981     4.7539     3.0086     2.5712     4.0325     5.7905 
   H  48    2.4124     5.3181     3.6441     2.5786     4.6838     6.3815 
   H  49    1.8050     1.9553     0.1953     2.7545     1.1251     2.9197 
   H  50    1.7497     2.8320     1.0444     2.7465     1.9511     3.7777 
   H  51    0.9033     2.9806     1.2914     1.8844     2.3330     4.0297 
   H  52    2.2901     4.0793     3.6616     1.4158     4.2811     5.0189 
   H  53    5.0220     1.9783     3.7307     5.5292     2.7803     0.9440 
   H  54    2.0727     2.1337     2.3402     2.0783     2.5714     3.0263 
   H  55    2.8554     2.6617     3.1960     2.6319     3.3022     3.3506 
   H  56    3.2922     2.1337     3.1529     3.2928     2.9765     2.6171 
   H  57    4.7227     2.6562     4.2107     4.8036     3.6891     2.4872 
   H  58    5.1602     2.6637     4.3870     5.3639     3.6971     2.1701 
   H  59    1.1765     2.4421     0.7235     2.1651     1.7648     3.4764 
   H  60    1.6199     3.2044     1.4042     2.5824     2.3663     4.1796 
   H  61    1.1766     3.6678     1.9524     1.9594     2.9906     4.7139 
   H  62    3.2628     5.7789     4.9702     2.2912     5.7860     6.7793 
   H  63    2.5128     4.9855     4.1905     1.5217     4.9905     5.9940 
   H  64    3.1089     6.1439     4.5586     2.9530     5.5991     7.2235 
   H  65    3.7439     6.8092     5.2861     3.4194     6.3215     7.8934 
   H  66    4.2048     7.2617     5.8563     3.6892     6.8729     8.3446 
   H  67    4.3725     7.3605     6.0975     3.6972     7.0799     8.4311 
   H  68    4.8796     1.9787     3.2656     5.5999     2.2246     1.1766 
   H  69    4.4619     1.9532     2.7413     5.2825     1.7567     1.6200 
   H  70    3.6752     1.1066     2.0266     4.4505     0.9874     1.1766 
   H  71    5.3304     2.2612     3.9323     5.8931     2.9320     1.1766 
   H  72    5.6172     2.6178     4.0479     6.2897     3.0066     1.6200 
   H  73    4.8248     1.9434     3.2031     5.5522     2.1627     1.1766 
   H  74    2.3640     5.2443     3.5594     2.5714     4.5980     6.3047 
   H  75    3.2168     6.1208     4.4255     3.3022     5.4610     7.1798 
   H  76    3.1612     6.2040     4.6302     2.9765     5.6700     7.2847 
   H  77    4.7192     7.4051     6.4721     3.8165     7.3482     8.4184 
   H  78    4.6724     7.1110     6.3776     3.7003     7.1753     8.0777 
   H  79    3.7965     6.2742     5.5016     2.8236     6.3081     7.2601 
   H  80    6.1789     3.2843     5.0828     6.5314     4.1937     2.3705 
   H  81    5.8374     8.7629     7.5806     5.0868     8.5448     9.8187 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    2.6799     3.5321     0.0000 
   C  16    2.0693     1.8001     3.0415     0.0000 
   C  17    4.7011     5.4547     2.0647     4.5020     0.0000 
   C  18    1.8001     1.0417     3.6766     1.0416     5.3695     0.0000 
   C  19    3.0153     3.0534     2.7224     1.3353     3.5979     2.3757 
   C  20    1.7603     2.7087     1.0000     2.6902     3.0638     3.0693 
   C  21    6.2383     6.8297     3.7858     5.5144     1.8750     6.5086 
   C  22    3.6788     4.4656     1.0349     3.6750     1.0313     4.4640 
   C  23    5.7705     6.4905     3.1493     5.4112     1.0850     6.3328 
   C  24    2.5351     2.4432     2.8397     0.6846     4.0361     1.7233 
   C  25    1.0850     1.8499     3.0638     3.1541     5.1243     2.7996 
   C  26    1.8499     1.0850     4.5102     2.7916     6.4882     1.8378 
   C  27    1.8750     2.1554     4.1487     3.8199     6.2091     3.1971 
   C  28    2.1554     1.8750     4.7672     3.6752     6.8210     2.8243 
   C  29    6.7096     7.1060     4.6101     5.5384     3.0666     6.5783 
   C  30    6.0027     6.3009     4.1859     4.6587     3.0585     5.6998 
   C  31    2.0416     1.0000     4.4272     2.0693     6.2565     1.0283 
   C  32    2.5329     3.0584     4.2840     4.5882     6.2804     4.0892 
   C  33    2.8751     3.0666     5.0465     4.7906     7.0889     4.0983 
   H  34    2.1916     2.8587     0.9341     2.1196     2.5991     2.8312 
   H  35    5.2921     5.6094     3.5194     4.0014     2.6231     5.0425 
   H  36    3.9622     3.9738     3.3101     2.2018     3.6572     3.2138 
   H  37    3.1707     3.1862     2.8477     1.4430     3.6437     2.4778 
   H  38    5.0875     5.3181     3.5692     3.6442     2.9664     4.6838 
   H  39    4.6521     4.7538     3.5630     3.0087     3.4196     4.0324 
   H  40    0.8499     0.9664     3.4931     2.6096     5.5337     1.9996 
   H  41    2.8385     3.7860     0.6201     3.5409     2.2286     4.0730 
   H  42    3.2997     4.1446     0.6200     3.5372     1.4836     4.2421 
   H  43    2.5711     2.4124     2.9920     0.6200     4.1949     1.6386 
   H  44    2.5785     2.0980     3.6294     0.6200     4.9732     1.1172 
   H  45    4.1788     4.9855     1.5059     4.1906     0.6200     4.9905 
   H  46    4.9538     5.7789     2.2740     4.9702     0.6200     5.7860 
   H  47    2.4124     1.6388     4.0707     1.1173     5.6171     0.6200 
   H  48    2.0980     1.1174     4.2427     1.6387     5.9799     0.6200 
   H  49    3.5735     3.6677     2.8580     1.9524     3.3475     2.9904 
   H  50    3.3535     3.2042     3.3392     1.4042     4.1536     2.3661 
   H  51    2.4866     2.4420     2.7244     0.7234     3.9309     1.7647 
   H  52    1.8548     2.8837     1.4158     3.1851     3.4001     3.4192 
   H  53    6.5686     7.0880     4.2300     5.6633     2.4295     6.6832 
   H  54    3.0908     3.8513     0.5843     3.0830     1.6133     3.8481 
   H  55    3.5486     4.4305     0.9046     3.8898     1.4133     4.5724 
   H  56    4.2759     5.0813     1.6029     4.2749     0.5415     5.0809 
   H  57    5.7921     6.5840     3.1177     5.6527     1.1538     6.5227 
   H  58    6.3802     7.1092     3.7426     6.0225     1.6817     6.9503 
   H  59    2.9161     2.9805     2.6181     1.2914     3.5413     2.3328 
   H  60    3.0757     2.8319     3.4041     1.0444     4.4153     1.9510 
   H  61    2.2624     1.9553     3.1690     0.1953     4.5616     1.1250 
   H  62    1.6817     2.4639     3.2386     3.7409     5.2567     3.4194 
   H  63    1.1539     2.1343     2.4936     3.0992     4.5418     2.9530 
   H  64    2.1343     1.1539     4.6850     2.5515     6.5857     1.5217 
   H  65    2.4640     1.6818     5.1296     3.2986     7.1072     2.2912 
   H  66    2.6562     2.1702     5.3133     3.9341     7.3536     2.9915 
   H  67    2.6637     2.4872     5.1863     4.2863     7.2503     3.4443 
   H  68    6.5942     6.9139     4.6719     5.2786     3.3320     6.3197 
   H  69    6.2252     6.4269     4.6161     4.7124     3.6438     5.7425 
   H  70    5.4175     5.6892     3.7398     4.0388     2.8940     5.0798 
   H  71    6.9273     7.3997     4.6609     5.9090     2.9118     6.9409 
   H  72    7.3015     7.6677     5.2300     6.0614     3.6549     7.1029 
   H  73    6.5437     6.8560     4.6422     5.2154     3.3314     6.2563 
   H  74    2.1337     1.1767     4.2191     1.5602     5.9333     0.5641 
   H  75    2.6616     1.6201     5.0021     2.4356     6.7801     1.4299 
   H  76    2.1336     1.1766     4.7082     2.6265     6.6220     1.6017 
   H  77    2.9673     3.3319     4.8869     4.9749     6.8940     4.3736 
   H  78    3.0362     3.6438     4.4794     5.1050     6.4031     4.6643 
   H  79    2.1899     2.8940     3.6870     4.2571     5.6682     3.8839 
   H  80    7.5681     8.2072     5.0122     6.9285     2.9665     7.9177 
   H  81    4.0847     4.0035     6.4284     5.8012     8.4817     4.9568 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.8397     0.0000 
   C  21    4.3116     4.7671     0.0000 
   C  22    2.9847     2.0348     2.7880     0.0000 
   C  23    4.3666     4.1487     1.0849     2.1149     0.0000 
   C  24    0.6528     2.7223     4.9060     3.3033     4.8815     0.0000 
   C  25    4.0360     2.0647     6.8210     4.0979     6.2092     3.5978 
   C  26    4.0948     3.6102     7.9069     5.4821     7.5382     3.4636 
   C  27    4.8813     3.1492     7.8992     5.1829     7.2940     4.3665 
   C  28    4.9060     3.7859     8.3934     5.7912     7.8993     4.3116 
   C  29    4.2168     5.5036     1.4784     3.7501     2.5330     4.8662 
   C  30    3.3243     4.9822     2.0151     3.4843     2.8750     3.9770 
   C  31    3.4040     3.6672     7.4905     5.3043     7.2557     2.7516 
   C  32    5.5142     3.3290     8.0676     5.2873     7.3508     5.0656 
   C  33    5.8784     4.0562     8.8231     6.0734     8.1702     5.3546 
   H  34    1.8592     1.0828     4.0470     1.6398     3.6330     1.9111 
   H  35    2.6751     4.2859     2.0587     2.8916     2.6857     3.3259 
   H  36    0.9485     3.6295     3.9342     3.2937     4.2212     1.5318 
   H  37    0.1610     2.9920     4.2863     3.0679     4.3814     0.7592 
   H  38    2.3089     4.2427     2.5774     3.0775     3.1508     2.9606 
   H  39    1.7004     4.0706     3.3277     3.2970     3.7866     2.3283 
   H  40    3.7267     2.5336     7.0881     4.5069     6.6079     3.1801 
   H  41    3.3282     1.0813     4.0633     1.2897     3.2917     3.4042 
   H  42    3.0250     1.5967     3.2796     0.4944     2.5662     3.2502 
   H  43    0.7591     2.8477     5.0447     3.4641     5.0346     0.1609 
   H  44    1.5317     3.3100     5.8379     4.2014     5.8297     0.9484 
   H  45    3.4399     2.4937     2.4871     0.5273     1.6817     3.7962 
   H  46    4.1490     3.2386     2.1701     1.3253     1.1539     4.5481 
   H  47    2.3282     3.5630     6.6031     4.7714     6.5273     1.7003 
   H  48    2.9605     3.5692     7.1275     5.0617     6.9500     2.3088 
   H  49    0.6200     3.1689     3.8284     2.8990     4.0009     1.2680 
   H  50    0.6199     3.4041     4.7041     3.5896     4.8610     0.8185 
   H  51    0.6199     2.6181     4.8261     3.1907     4.7850     0.1156 
   H  52    3.4466     0.6201     5.1865     2.4029     4.4767     3.2896 
   H  53    4.3982     5.1873     0.6200     3.2714     1.7049     5.0228 
   H  54    2.5072     1.5303     3.2376     0.6200     2.6800     2.7553 
   H  55    3.3839     1.8054     3.2735     0.6200     2.4639     3.6117 
   H  56    3.5070     2.5900     2.4150     0.6200     1.5913     3.8731 
   H  57    4.7052     4.0967     1.6817     2.1211     0.6200     5.1720 
   H  58    4.9541     4.7393     1.1539     2.7120     0.6199     5.4828 
   H  59    0.1156     2.7245     4.3037     2.9046     4.3303     0.6199 
   H  60    0.8185     3.3393     5.0794     3.7721     5.1789     0.6200 
   H  61    1.2679     2.8580     5.5124     3.7625     5.4476     0.6200 
   H  62    4.5480     2.2740     7.0244     4.2520     6.3339     4.1489 
   H  63    3.7962     1.5059     6.2725     3.5220     5.6253     3.4398 
   H  64    3.8856     3.8552     7.8937     5.6077     7.6078     3.2361 
   H  65    4.6234     4.2238     8.5115     6.1020     8.1554     3.9806 
   H  66    5.2201     4.3457     8.8783     6.3275     8.4258     4.5988 
   H  67    5.5004     4.1903     8.8754     6.2192     8.3339     4.9151 
   H  68    3.9443     5.5106     1.9434     3.8938     2.9442     4.5970 
   H  69    3.3865     5.3483     2.6177     3.9934     3.4950     4.0287 
   H  70    2.7043     4.4774     2.2612     3.1445     2.9381     3.3570 
   H  71    4.6122     5.6022     1.1066     3.7249     2.1898     5.2515 
   H  72    4.7300     6.1206     1.9533     4.3660     3.0361     5.3825 
   H  73    3.8807     5.4738     1.9788     3.8755     2.9673     4.5333 
   H  74    2.8752     3.5663     7.0600     5.0237     6.8961     2.2246 
   H  75    3.7409     4.2710     7.9359     5.8498     7.7570     3.0934 
   H  76    3.9592     3.8660     7.9460     5.6393     7.6486     3.3109 
   H  77    5.9798     3.9206     8.6725     5.8963     7.9664     5.4957 
   H  78    5.9573     3.5790     8.2316     5.4441     7.4535     5.5455 
   H  79    5.0817     2.7501     7.4654     4.6811     6.7360     4.6783 
   H  80    5.7253     6.0109     1.4158     3.9802     1.8988     6.3218 
   H  81    6.9986     5.4313    10.1886     7.4602     9.5652     6.4235 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.1554     0.0000 
   C  27    1.0849     1.8750     0.0000 
   C  28    1.8750     1.0850     1.0850     0.0000 
   C  29    7.4639     8.1880     8.5046     8.8337     0.0000 
   C  30    6.8385     7.3727     7.8433     8.0833     0.9999     0.0000 
   C  31    2.7603     1.0312     2.7879     2.1148     7.6023     6.7280 
   C  32    1.4783     2.8751     1.0000     2.0151     8.8259     8.2521 
   C  33    2.0151     2.5330     1.0001     1.4784     9.4764     8.8320 
   H  34    2.8797     3.9070     3.9226     4.3470     4.5852     3.9782 
   H  35    6.1269     6.6856     7.1310     7.3794     1.5435     0.7124 
   H  36    4.9732     4.9923     5.8297     5.8379     3.5520     2.5904 
   H  37    4.1948     4.2191     5.0345     5.0447     4.1385     3.2301 
   H  38    5.9798     6.3815     6.9499     7.1275     1.9820     1.0255 
   H  39    5.6171     5.7905     6.5272     6.6030     2.7678     1.7853 
   H  40    0.9948     1.1948     1.2182     1.3055     7.5450     6.8176 
   H  41    2.9980     4.6880     4.0691     4.8059     5.0262     4.6852 
   H  42    3.6464     5.1295     4.7305     5.3786     4.2325     3.9249 
   H  43    3.6436     3.4115     4.3813     4.2863     4.9746     4.0730 
   H  44    3.6570     2.9536     4.2211     3.9341     5.7137     4.7846 
   H  45    4.5419     5.9940     5.6253     6.2726     3.6096     3.4870 
   H  46    5.2568     6.7793     6.3338     7.0244     3.5076     3.6096 
   H  47    3.4196     2.2821     3.7866     3.3277     6.5330     5.6107 
   H  48    2.9664     1.5080     3.1508     2.5774     7.1743     6.2818 
   H  49    4.5615     4.7138     5.4474     5.5123     3.6256     2.7143 
   H  50    4.4151     4.1794     5.1787     5.0793     4.4302     3.4789 
   H  51    3.5411     3.4763     4.3301     4.3036     4.8152     3.9373 
   H  52    1.8053     3.6536     2.8676     3.6472     6.0177     5.5445 
   H  53    7.2180     8.1719     8.2864     8.7209     0.9068     1.6444 
   H  54    3.5852     4.8764     4.6662     5.2224     4.0261     3.6121 
   H  55    3.8089     5.3915     4.8864     5.5863     4.3302     4.1005 
   H  56    4.6369     6.0907     5.7201     6.3695     3.5616     3.4645 
   H  57    6.1257     7.6030     7.2043     7.8810     3.1463     3.4862 
   H  58    6.7936     8.1548     7.8773     8.5027     2.6127     3.1464 
   H  59    3.9309     4.0296     4.7849     4.8261     4.2486     3.3695 
   H  60    4.1535     3.7776     4.8609     4.7040     4.8559     3.9111 
   H  61    3.3474     2.9196     4.0007     3.8284     5.4845     4.5879 
   H  62    0.6200     2.6637     1.1538     2.1701     7.7689     7.2008 
   H  63    0.6201     2.6563     1.6817     2.4873     6.9806     6.4032 
   H  64    2.6563     0.6200     2.4872     1.6817     8.0624     7.2044 
   H  65    2.6637     0.6200     2.1702     1.1539     8.7594     7.9258 
   H  66    2.4872     1.1539     1.6818     0.6200     9.2503     8.4648 
   H  67    2.1702     1.6817     1.1539     0.6200     9.3712     8.6430 
   H  68    7.4072     7.9877     8.4240     8.6870     0.5572     0.6200 
   H  69    7.1178     7.4797     8.0889     8.2517     1.4157     0.6200 
   H  70    6.2795     6.7586     7.2690     7.4822     1.5679     0.6201 
   H  71    7.6147     8.4847     8.6753     9.0726     0.6201     1.5679 
   H  72    8.0719     8.7464     9.1075     9.4158     0.6200     1.4158 
   H  73    7.3625     7.9288     8.3764     8.6328     0.6200     0.5572 
   H  74    3.0263     1.6132     3.2376     2.6799     7.0908     6.1940 
   H  75    3.3505     1.4132     3.2735     2.4638     7.9577     7.0512 
   H  76    2.6170     0.5414     2.4149     1.5912     8.1288     7.2754 
   H  77    1.9787     2.9442     1.1766     1.9434     9.4042     8.8075 
   H  78    1.9532     3.4950     1.6200     2.6177     9.0749     8.5547 
   H  79    1.1066     2.9381     1.1766     2.2612     8.2536     7.7067 
   H  80    8.0756     9.2779     9.1600     9.7165     2.2166     3.0978 
   H  81    3.3686     3.1604     2.2901     2.1354    10.7780    10.0874 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.7705     0.0000 
   C  33    3.5409     1.0001     0.0000 
   H  34    3.6672     4.2741     4.8912     0.0000 
   H  35    6.0687     7.5436     8.1197     3.2706     0.0000 
   H  36    4.2334     6.4513     6.8269     2.5728     2.0338     0.0000 
   H  37    3.5055     5.6729     6.0308     1.9991     2.5951     0.7983 
   H  38    5.7121     7.4243     7.9463     3.1848     0.5225     1.5715 
   H  39    5.0555     7.0874     7.5272     2.9878     1.3077     0.8294 
   H  40    1.7829     2.0922     2.1814     3.0415     6.1095     4.6731 
   H  41    4.7331     4.0596     4.8996     1.4964     4.0426     3.9301 
   H  42    5.0258     4.8043     5.6053     1.4255     3.3048     3.4659 
   H  43    2.6649     5.1041     5.3638     2.0614     3.4321     1.5831 
   H  44    2.0703     5.0501     5.1600     2.6989     4.1710     2.2165 
   H  45    5.8306     5.6698     6.4908     2.1671     2.9671     3.6599 
   H  46    6.6287     6.3072     7.1665     2.9651     3.2174     4.2603 
   H  47    1.3108     4.6964     4.6611     3.1765     4.9895     3.0459 
   H  48    0.5126     4.1071     3.9646     3.4237     5.6346     3.7590 
   H  49    4.0186     6.0377     6.4469     2.1106     2.0822     0.4622 
   H  50    3.3718     5.8840     6.1632     2.4623     2.8977     0.8926 
   H  51    2.7918     5.0127     5.3214     1.7964     3.2780     1.5344 
   H  52    3.8780     2.8846     3.6983     1.7001     4.8568     4.2485 
   H  53    7.6872     8.5100     9.2302     4.3848     1.8927     3.8948 
   H  54    4.6844     4.8484     5.5856     1.0204     2.9553     2.9538 
   H  55    5.3317     4.8896     5.7284     1.7726     3.5116     3.8021 
   H  56    5.9243     5.7595     6.5835     2.2596     2.9594     3.7069 
   H  57    7.4027     7.1775     8.0393     3.7383     3.2586     4.6610 
   H  58    7.8754     7.9015     8.7394     4.2511     3.0812     4.7561 
   H  59    3.3600     5.4092     5.7828     1.7484     2.7102     1.0462 
   H  60    2.9458     5.6072     5.8345     2.4889     3.3188     1.3291 
   H  61    2.1497     4.7780     4.9669     2.2399     3.9430     2.0898 
   H  62    3.3505     1.0569     1.8504     3.2229     6.4935     5.4714 
   H  63    3.1132     1.8501     2.5530     2.4251     5.6956     4.7065 
   H  64    0.5272     3.4863     3.1463     3.9866     6.5360     4.7356 
   H  65    1.3252     3.1465     2.6127     4.5231     7.2461     5.4966 
   H  66    2.1210     2.5529     1.8502     4.8353     7.7689     6.1302 
   H  67    2.7120     1.8504     1.0570     4.8407     7.9358     6.4372 
   H  68    7.3478     8.8054     9.4086     4.5343     1.3078     3.2007 
   H  69    6.7674     8.5587     9.0855     4.3055     1.1064     2.5427 
   H  70    6.1080     7.7090     8.2618     3.4439     0.2710     1.9860 
   H  71    7.9559     8.9302     9.6294     4.7583     1.9905     4.0243 
   H  72    8.1301     9.4406    10.0827     5.1922     2.0644     4.0044 
   H  73    7.2846     8.7642     9.3621     4.4917     1.2537     3.1317 
   H  74    0.6201     4.1883     4.0606     3.3882     5.5501     3.6644 
   H  75    0.6200     4.2704     3.9353     4.2100     6.4154     4.4996 
   H  76    0.6200     3.4147     3.0590     4.0231     6.6046     4.8149 
   H  77    3.9176     0.6201     0.5572     4.8348     8.0969     6.9245 
   H  78    4.3836     0.6199     1.4157     4.5891     7.8527     6.8817 
   H  79    3.7221     0.6200     1.5679     3.7324     7.0016     6.0050 
   H  80    8.8927     9.2456    10.0525     5.3872     3.3473     5.3106 
   H  81    4.1760     2.3716     1.4157     6.2045     9.3767     7.9398 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2090     0.0000 
   H  39    1.5714     0.7983     0.0000 
   H  40    3.8749     5.8821     5.4029     0.0000 
   H  41    3.4574     4.1328     4.1678     3.5886     0.0000 
   H  42    3.1293     3.4433     3.5759     4.1101     0.7971     0.0000 
   H  43    0.8432     3.0522     2.3952     3.1842     3.5518     3.4085 
   H  44    1.5831     3.7591     3.0459     3.0034     4.1454     4.1001 
   H  45    3.5111     3.2327     3.5623     4.9982     1.6128     0.8973 
   H  46    4.2055     3.5781     4.0394     5.7629     2.2689     1.6543 
   H  47    2.3952     4.5853     3.8753     2.6042     4.5179     4.6020 
   H  48    3.0521     5.2610     4.5853     2.0435     4.6052     4.8215 
   H  49    0.5158     1.6940     1.0914     4.3135     3.4780     3.0400 
   H  50    0.5218     2.4560     1.7203     3.9844     3.9418     3.6434 
   H  51    0.7446     2.9258     2.3152     3.1526     3.2901     3.1349 
   H  52    3.6008     4.8375     4.6869     2.4939     1.2046     1.9203 
   H  53    4.3506     2.4095     3.2004     7.4171     4.5599     3.7658 
   H  54    2.6096     3.0364     3.1031     3.9282     1.0965     0.5206 
   H  55    3.4862     3.6903     3.8738     4.3385     0.8308     0.3620 
   H  56    3.5753     3.2390     3.5889     5.0953     1.7009     0.9934 
   H  57    4.7380     3.7027     4.2946     6.6107     3.1414     2.5026 
   H  58    4.9616     3.5766     4.2638     7.2148     3.8448     3.1472 
   H  59    0.2743     2.3602     1.7770     3.6366     3.2217     2.9322 
   H  60    0.8008     2.8868     2.1575     3.6532     3.9852     3.7712 
   H  61    1.3588     3.5678     2.9075     2.7875     3.6833     3.6468 
   H  62    4.7084     6.3859     6.0765     1.5685     3.0529     3.7750 
   H  63    3.9571     5.5888     5.2914     1.4616     2.3876     3.0592 
   H  64    3.9940     6.1940     5.5535     1.6628     4.9349     5.2961 
   H  65    4.7397     6.9248     6.3073     1.7586     5.2994     5.7491 
   H  66    5.3495     7.4872     6.9197     1.8209     5.3837     5.9294 
   H  67    5.6418     7.6996     7.1935     1.8275     5.1650     5.7864 
   H  68    3.8498     1.6432     2.3860     7.4151     5.1373     4.3575 
   H  69    3.2696     1.1393     1.7143     7.0151     5.1473     4.4111 
   H  70    2.6104     0.4146     1.2043     6.2243     4.2754     3.5484 
   H  71    4.5495     2.4776     3.2754     7.7725     5.0146     4.2183 
   H  72    4.6406     2.4411     3.1916     8.1327     5.6444     4.8500 
   H  73    3.7850     1.5772     2.3157     7.3629     5.1134     4.3362 
   H  74    2.9639     5.1722     4.4915     2.1166     4.5937     4.7927 
   H  75    3.8233     6.0271     5.3289     2.3611     5.3300     5.5922 
   H  76    4.0694     6.2667     5.6312     1.6267     4.9468     5.3212 
   H  77    6.1363     7.9581     7.5888     2.3901     4.6762     5.4156 
   H  78    6.1176     7.7687     7.4810     2.6787     4.1758     4.9520 
   H  79    5.2421     6.9049     6.6063     1.9522     3.4444     4.1956 
   H  80    5.6967     3.8682     4.6514     8.4148     5.1884     4.4488 
   H  81    7.1426     9.1647     8.6846     3.2855     6.3065     6.9990 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7983     0.0000 
   H  45    3.9571     4.7065     0.0000 
   H  46    4.7084     5.4714     0.7982     0.0000 
   H  47    1.5714     0.8294     5.2915     6.0765     0.0000 
   H  48    2.2090     1.5714     5.5888     6.3859     0.7983     0.0000 
   H  49    1.3587     2.0898     3.2944     3.9355     2.9074     3.5677 
   H  50    0.8007     1.3290     4.0321     4.7212     2.1574     2.8867 
   H  51    0.2743     1.0462     3.6852     4.4393     1.7770     2.3601 
   H  52    3.4058     3.8024     2.7953     3.4734     3.9610     3.8573 
   H  53    5.1506     5.9289     3.0253     2.7736     6.7216     7.2963 
   H  54    2.9150     3.6275     1.1469     1.9452     4.1692     4.4435 
   H  55    3.7698     4.4572     0.7934     1.4479     4.9464     5.1441 
   H  56    4.0339     4.7868     0.0971     0.7057     5.3776     5.6802 
   H  57    5.3295     6.1139     1.6134     0.8728     6.7687     7.1323 
   H  58    5.6344     6.4312     2.2523     1.6134     7.1376     7.5679 
   H  59    0.7445     1.5342     3.3669     4.0848     2.3151     2.9257 
   H  60    0.5218     0.8925     4.2411     4.9615     1.7201     2.4559 
   H  61    0.5159     0.4621     4.2728     5.0451     1.0914     1.6939 
   H  62    4.2054     4.2602     4.6525     5.3176     4.0394     3.5781 
   H  63    3.5111     3.6598     3.9506     4.6524     3.5623     3.2328 
   H  64    3.1586     2.5918     6.1300     6.9253     1.8378     1.0396 
   H  65    3.9142     3.3812     6.6141     7.3992     2.6360     1.8378 
   H  66    4.5538     4.1068     6.8187     7.5809     3.4157     2.6252 
   H  67    4.8944     4.5538     6.6836     7.4151     3.9439     3.1859 
   H  68    4.6928     5.4014     3.8256     3.8288     6.2282     6.9017 
   H  69    4.1039     4.7578     4.0407     4.2086     5.5868     6.2994 
   H  70    3.4532     4.1687     3.2329     3.4881     4.9937     5.6619 
   H  71    5.3706     6.1325     3.5008     3.2651     6.9402     7.5475 
   H  72    5.4826     6.1999     4.2115     4.0664     7.0255     7.6901 
   H  73    4.6281     5.3342     3.8172     3.8358     6.1614     6.8371 
   H  74    2.1212     1.4705     5.5506     6.3468     0.6908     0.1078 
   H  75    2.9834     2.2844     6.3771     7.1750     1.4570     0.8099 
   H  76    3.2360     2.6792     6.1604     6.9545     1.9308     1.1325 
   H  77    5.5207     5.3930     6.2850     6.9265     4.9607     4.3077 
   H  78    5.5952     5.5922     5.7848     6.3700     5.2768     4.7091 
   H  79    4.7323     4.7636     5.0560     5.6881     4.5025     3.9937 
   H  80    6.4602     7.2529     3.5761     3.0128     8.0187     8.5372 
   H  81    6.4068     6.0689     7.8891     8.5750     5.4405     4.6672 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2400     0.8767     0.0000 
   H  52    3.7883     3.9990     3.1898     0.0000 
   H  53    3.8621     4.7217     4.9538     5.6437     0.0000 
   H  54    2.5233     3.1248     2.6407     1.9953     3.6616     0.0000 
   H  55    3.3831     4.0016     3.4964     2.0307     3.7966     0.8768 
   H  56    3.3481     4.0957     3.7625     2.8871     2.9608     1.2400 
   H  57    4.3989     5.2364     5.0690     4.3457     2.2985     2.7327 
   H  58    4.5629     5.4310     5.3882     5.0414     1.7129     3.2897 
   H  59    0.6874     0.7211     0.5683     3.3311     4.4065     2.4159 
   H  60    1.2605     0.4375     0.7212     3.9094     5.1223     3.2619 
   H  61    1.8740     1.2604     0.6874     3.3638     5.6401     3.1806 
   H  62    5.0451     4.9614     4.0847     1.8573     7.4588     3.7976 
   H  63    4.2727     4.2410     3.3667     1.1887     6.6909     3.0362 
   H  64    4.5038     3.8829     3.2683     3.9876     8.1147     4.9907 
   H  65    5.2434     4.6572     4.0035     4.2455     8.7658     5.4958 
   H  66    5.8362     5.3284     4.6050     4.2410     9.1815     5.7458 
   H  67    6.1021     5.6897     4.9034     3.9755     9.2251     5.6711 
   H  68    3.3341     4.0914     4.5570     6.0558     1.4256     4.0902 
   H  69    2.7666     3.4296     4.0063     5.9319     2.1983     4.0573 
   H  70    2.0946     2.8695     3.3177     5.0575     2.0360     3.1833 
   H  71    4.0460     4.8825     5.1906     6.0767     0.4916     4.0855 
   H  72    4.1249     4.8941     5.3384     6.6372     1.3356     4.6460 
   H  73    3.2694     4.0229     4.4943     6.0223     1.4736     4.0615 
   H  74    3.4797     2.7893     2.2790     3.8701     7.2221     4.4068 
   H  75    4.3388     3.6134     3.1517     4.4957     8.0985     5.2303 
   H  76    4.5780     3.9656     3.3410     3.9835     8.1727     5.0234 
   H  77    6.5242     6.3125     5.4517     3.4953     9.1070     5.4462 
   H  78    6.4546     6.3610     5.4851     3.0637     8.7036     5.0584 
   H  79    5.5779     5.4921     4.6155     2.2790     7.9165     4.2572 
   H  80    5.2311     6.1041     6.2418     6.3666     1.4685     4.5044 
   H  81    7.5938     7.2037     6.4081     5.1029    10.5757     6.9538 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    2.3179     1.5163     0.0000 
   H  58    3.0140     2.1580     0.7982     0.0000 
   H  59    3.2920     3.4359     4.6564     4.9223     0.0000 
   H  60    4.1330     4.3111     5.5236     5.7615     0.8767     0.0000 
   H  61    4.0026     4.3550     5.7085     6.0551     1.2399     0.8768 
   H  62    3.8831     4.7440     6.1903     6.8965     4.4393     4.7212 
   H  63    3.2053     4.0447     5.5232     6.2027     3.6851     4.0321 
   H  64    5.5842     6.2253     7.7220     8.2276     3.8352     3.4608 
   H  65    6.0093     6.7108     8.2229     8.7724     4.5654     4.2407 
   H  66    6.1508     6.9158     8.4309     9.0342     5.1494     4.9299 
   H  67    5.9684     6.7797     8.2805     8.9288     5.4176     5.3186 
   H  68    4.4975     3.7898     3.5640     3.0958     3.9891     4.5251 
   H  69    4.6132     4.0251     4.1058     3.7580     3.4502     3.8671 
   H  70    3.7642     3.2267     3.5176     3.3144     2.7501     3.2994 
   H  71    4.2645     3.4390     2.7745     2.1471     4.6317     5.2977 
   H  72    4.9417     4.1602     3.6339     3.0237     4.7701     5.3268 
   H  73    4.4815     3.7831     3.5873     3.1323     3.9266     4.4569 
   H  74    5.1187     5.6414     7.0864     7.5133     2.8429     2.3573 
   H  75    5.9064     6.4694     7.9312     8.3753     3.7129     3.1765 
   H  76    5.6054     6.2559     7.7557     8.2682     3.9071     3.5450 
   H  77    5.5066     6.3751     7.7971     8.5194     5.8786     6.0104 
   H  78    4.9933     5.8700     7.2308     7.9797     5.8489     6.1064 
   H  79    4.2736     5.1450     6.5582     7.2841     4.9730     5.2464 
   H  80    4.3620     3.4875     2.2132     1.4161     5.7188     6.4867 
   H  81    7.1335     7.9826     9.4477    10.1403     6.9126     6.8353 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    3.9355     0.0000 
   H  63    3.2943     0.7983     0.0000 
   H  64    2.6464     3.2053     3.0951     0.0000 
   H  65    3.4082     3.1135     3.2053     0.7983     0.0000 
   H  66    4.0680     2.7883     3.0943     1.6134     0.8728     0.0000 
   H  67    4.4423     2.3067     2.7884     2.2524     1.6134     0.7983 
   H  68    5.2078     7.7509     6.9553     7.8237     8.5432     9.0755 
   H  69    4.6181     7.5172     6.7194     7.2620     8.0087     8.5970 
   H  70    3.9680     6.6630     5.8647     6.5852     7.3088     7.8555 
   H  71    5.8715     7.8761     7.1008     8.3984     9.0700     9.5168 
   H  72    5.9964     8.3837     7.5941     8.6000     9.3099     9.8211 
   H  73    5.1433     7.7102     6.9141     7.7615     8.4828     9.0187 
   H  74    1.6074     3.6406     3.2756     1.1469     1.9452     2.7327 
   H  75    2.4738     3.9277     3.7258     0.7932     1.4478     2.3179 
   H  76    2.7252     3.1572     3.0697     0.0972     0.7057     1.5162 
   H  77    5.1591     1.6488     2.4244     3.5640     3.0958     2.3767 
   H  78    5.2975     1.4103     2.1900     4.1058     3.7580     3.1319 
   H  79    4.4510     0.5337     1.3180     3.5177     3.3144     2.8556 
   H  80    6.9279     8.2231     7.5021     9.2867     9.8874    10.2206 
   H  81    5.9588     3.2638     3.9400     3.6839     2.9476     2.0789 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    9.2420     0.0000 
   H  69    8.8288     0.8768     0.0000 
   H  70    8.0472     1.2401     0.8768     0.0000 
   H  71    9.5897     1.1767     2.0319     2.0739     0.0000 
   H  72    9.9599     0.8057     1.6200     2.0319     0.8769     0.0000 
   H  73    9.1893     0.0739     0.8056     1.1766     1.2401     0.8769 
   H  74    3.2897     6.8137     6.2058     5.5743     7.4688     7.6036 
   H  75    3.0140     7.6702     7.0418     6.4323     8.3423     8.4636 
   H  76    2.1580     7.8944     7.3384     6.6566     8.4602     8.6689 
   H  77    1.5962     9.3690     9.0957     8.2544     9.5222    10.0169 
   H  78    2.3928     9.0893     8.8941     8.0324     9.1399     9.6934 
   H  79    2.2514     8.2499     8.0337     7.1758     8.3424     8.8703 
   H  80   10.1753     2.7738     3.6148     3.5026     1.5983     2.3408 
   H  81    1.5173    10.6777    10.2993     9.5009    10.9614    11.3763 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    6.7488     0.0000 
   H  75    7.6043     0.8769     0.0000 
   H  76    7.8326     1.2401     0.8769     0.0000 
   H  77    9.3261     4.3979     4.3572     3.4820     0.0000 
   H  78    9.0519     4.7878     4.8890     4.0345     0.8768     0.0000 
   H  79    8.2107     4.0635     4.2726     3.4590     1.2401     0.8768 
   H  80    2.8355     8.4710     9.3462     9.3365     9.8600     9.3522 
   H  81   10.6277     4.7730     4.3953     3.5868     1.7875     2.6200 

              H  79      H  80      H  81
              ---------------------------------
   H  79    0.0000 
   H  80    8.6321     0.0000 
   H  81    2.9703    11.4402     0.0000 



ATOMIC CHARGES
   O   1   -0.3912476338
   O   2   -0.4802330042
   O   3   -0.2504016361
   C   4   -0.0193727342
   C   5   -0.0257356977
   C   6   -0.0249593159
   C   7   -0.0051194996
   C   8   -0.0278357656
   C   9   -0.0462676435
   C  10   -0.0633874813
   C  11   -0.0486088153
   C  12   -0.0055891273
   C  13   -0.0129698182
   C  14   -0.0254522082
   C  15   -0.0306142365
   C  16   -0.0428905363
   C  17   -0.0447203547
   C  18   -0.0462773380
   C  19   -0.0584914922
   C  20   -0.0836471399
   C  21    0.0606372757
   C  22   -0.0590092685
   C  23   -0.0258310793
   C  24   -0.0553236002
   C  25   -0.0304520322
   C  26   -0.0460804946
   C  27    0.0653830697
   C  28   -0.0369759902
   C  29   -0.0571903648
   C  30   -0.0571903648
   C  31   -0.0590165341
   C  32   -0.0493962449
   C  33    0.3106833998
   H  34    0.0314601152
   H  35    0.0312102057
   H  36    0.0270959807
   H  37    0.0270959807
   H  38    0.0268460441
   H  39    0.0268460441
   H  40    0.0351352748
   H  41    0.0310423391
   H  42    0.0310423391
   H  43    0.0273916675
   H  44    0.0273916675
   H  45    0.0271490440
   H  46    0.0271490440
   H  47    0.0270960468
   H  48    0.0270960468
   H  49    0.0235424108
   H  50    0.0235424108
   H  51    0.0235424108
   H  52    0.0571980468
   H  53    0.0598516400
   H  54    0.0235247319
   H  55    0.0235247319
   H  56    0.0235247319
   H  57    0.0290374812
   H  58    0.0290374812
   H  59    0.0238287951
   H  60    0.0238287951
   H  61    0.0238287951
   H  62    0.0281578677
   H  63    0.0281578677
   H  64    0.0270985044
   H  65    0.0270985044
   H  66    0.0275868415
   H  67    0.0275868415
   H  68    0.0235872609
   H  69    0.0235872609
   H  70    0.0235872609
   H  71    0.0235872609
   H  72    0.0235872609
   H  73    0.0235872609
   H  74    0.0235249681
   H  75    0.0235249681
   H  76    0.0235249681
   H  77    0.0240230742
   H  78    0.0240230742
   H  79    0.0240230742
   H  80    0.2097998976
   H  81    0.2950693870


BOND ANGLES
  21    1   80   C3   O3   HO    119.995
  33    2   81   C2   O3   HO    120.008
   5    4    7   C3   C3   C3    120.008
   5    4    9   C3   C3   C3    120.881
   5    4   19   C3   C3   C3    159.994
   7    4    9   C3   C3   C3    119.110
   7    4   19   C3   C3   C3     79.997
   9    4   19   C3   C3   C3     39.113
   4    5    6   C3   C3   C3    120.890
   4    5   15   C3   C3   C3    119.996
   4    5   34   C3   C3   HC     59.996
   6    5   15   C3   C3   C3    119.114
   6    5   34   C3   C3   HC    179.114
  15    5   34   C3   C3   HC     59.999
   5    6    8   C3   C3   C3    119.560
   5    6   17   C3   C3   C3    119.561
   5    6   22   C3   C3   C3     60.444
   8    6   17   C3   C3   C3    120.879
   8    6   22   C3   C3   C3    179.974
  17    6   22   C3   C3   C3     59.117
   4    7   10   C3   C3   C2    119.996
   4    7   16   C3   C3   C3    119.125
   4    7   24   C3   C3   C3     80.010
  10    7   16   C2   C3   C3    120.879
  10    7   24   C2   C3   C3    159.994
  16    7   24   C3   C3   C3     39.115
   6    8   11   C3   C3   C3    119.553
   6    8   12   C3   C3   C3    120.887
   6    8   35   C3   C3   HC    179.332
  11    8   12   C3   C3   C3    119.560
  11    8   35   C3   C3   HC     59.779
  12    8   35   C3   C3   HC     59.781
   4    9   11   C3   C3   C3    119.552
   4    9   36   C3   C3   HC    160.299
   4    9   37   C3   C3   HC     80.148
  11    9   36   C3   C3   HC     80.149
  11    9   37   C3   C3   HC    160.300
  36    9   37   HC   C3   HC     80.151
   7   10   13   C3   C2   C3    120.884
   7   10   20   C3   C2   C2    120.001
  13   10   20   C3   C2   C2    119.116
   8   11    9   C3   C3   C3    119.564
   8   11   38   C3   C3   HC     80.148
   8   11   39   C3   C3   HC    160.295
   9   11   38   C3   C3   HC    160.288
   9   11   39   C3   C3   HC     80.141
  38   11   39   HC   C3   HC     80.147
   8   12   21   C3   C3   C3    119.558
   8   12   29   C3   C3   C3    150.216
   8   12   30   C3   C3   C3     90.222
  21   12   29   C3   C3   C3     90.226
  21   12   30   C3   C3   C3    150.220
  29   12   30   C3   C3   C3     59.994
  10   13   14   C2   C3   C3    119.558
  10   13   25   C2   C3   C3    119.558
  10   13   40   C2   C3   HC    179.974
  14   13   25   C3   C3   C3    120.884
  14   13   40   C3   C3   HC     60.444
  25   13   40   C3   C3   HC     60.439
  13   14   18   C3   C3   C3    119.558
  13   14   26   C3   C3   C3    120.886
  13   14   31   C3   C3   C3    179.974
  18   14   26   C3   C3   C3    119.556
  18   14   31   C3   C3   C3     60.443
  26   14   31   C3   C3   C3     59.113
   5   15   20   C3   C3   C2    120.001
   5   15   41   C3   C3   HC    159.999
   5   15   42   C3   C3   HC     80.006
  20   15   41   C2   C3   HC     80.001
  20   15   42   C2   C3   HC    159.993
  41   15   42   HC   C3   HC     79.993
   7   16   18   C3   C3   C3    119.563
   7   16   43   C3   C3   HC     80.143
   7   16   44   C3   C3   HC    160.289
  18   16   43   C3   C3   HC    160.294
  18   16   44   C3   C3   HC     80.148
  43   16   44   HC   C3   HC     80.146
   6   17   23   C3   C3   C3    119.557
   6   17   45   C3   C3   HC     80.143
   6   17   46   C3   C3   HC    160.294
  23   17   45   C3   C3   HC    160.299
  23   17   46   C3   C3   HC     80.149
  45   17   46   HC   C3   HC     80.151
  14   18   16   C3   C3   C3    119.558
  14   18   47   C3   C3   HC    160.291
  14   18   48   C3   C3   HC     80.147
  16   18   47   C3   C3   HC     80.151
  16   18   48   C3   C3   HC    160.295
  47   18   48   HC   C3   HC     80.144
   4   19   49   C3   C3   HC     89.996
   4   19   50   C3   C3   HC    179.974
   4   19   51   C3   C3   HC     89.998
  49   19   50   HC   C3   HC     90.006
  49   19   51   HC   C3   HC    179.974
  50   19   51   HC   C3   HC     90.000
  10   20   15   C2   C2   C3    119.999
  10   20   52   C2   C2   HC    120.001
  15   20   52   C3   C2   HC    120.001
   1   21   12   O3   C3   C3    120.219
   1   21   23   O3   C3   C3    120.218
   1   21   53   O3   C3   HC     60.109
  12   21   23   C3   C3   C3    119.563
  12   21   53   C3   C3   HC     60.110
  23   21   53   C3   C3   HC    179.673
   6   22   54   C3   C3   HC     89.998
   6   22   55   C3   C3   HC    179.974
   6   22   56   C3   C3   HC     90.002
  54   22   55   HC   C3   HC     90.000
  54   22   56   HC   C3   HC    179.974
  55   22   56   HC   C3   HC     90.000
  17   23   21   C3   C3   C3    119.557
  17   23   57   C3   C3   HC     80.140
  17   23   58   C3   C3   HC    160.286
  21   23   57   C3   C3   HC    160.303
  21   23   58   C3   C3   HC     80.157
  57   23   58   HC   C3   HC     80.146
   7   24   59   C3   C3   HC     90.001
   7   24   60   C3   C3   HC    179.974
   7   24   61   C3   C3   HC     90.002
  59   24   60   HC   C3   HC     89.997
  59   24   61   HC   C3   HC    179.974
  60   24   61   HC   C3   HC     90.000
  13   25   27   C3   C3   C3    119.558
  13   25   62   C3   C3   HC    160.295
  13   25   63   C3   C3   HC     80.148
  27   25   62   C3   C3   HC     80.147
  27   25   63   C3   C3   HC    160.294
  62   25   63   HC   C3   HC     80.147
  14   26   28   C3   C3   C3    119.556
  14   26   64   C3   C3   HC     80.153
  14   26   65   C3   C3   HC    160.297
  28   26   64   C3   C3   HC    160.291
  28   26   65   C3   C3   HC     80.147
  64   26   65   HC   C3   HC     80.144
  25   27   28   C3   C3   C3    119.560
  25   27   32   C3   C3   C3     90.221
  25   27   33   C3   C3   C2    150.222
  28   27   32   C3   C3   C3    150.219
  28   27   33   C3   C3   C2     90.218
  32   27   33   C3   C3   C2     60.001
  26   28   27   C3   C3   C3    119.556
  26   28   66   C3   C3   HC     80.147
  26   28   67   C3   C3   HC    160.291
  27   28   66   C3   C3   HC    160.297
  27   28   67   C3   C3   HC     80.153
  66   28   67   HC   C3   HC     80.144
  12   29   71   C3   C3   HC     89.993
  12   29   72   C3   C3   HC    179.974
  12   29   73   C3   C3   HC     90.003
  71   29   72   HC   C3   HC     89.995
  71   29   73   HC   C3   HC    179.974
  72   29   73   HC   C3   HC     90.008
  12   30   68   C3   C3   HC     90.006
  12   30   69   C3   C3   HC    179.974
  12   30   70   C3   C3   HC     89.998
  68   30   69   HC   C3   HC     90.000
  68   30   70   HC   C3   HC    179.974
  69   30   70   HC   C3   HC     89.995
  14   31   74   C3   C3   HC     89.998
  14   31   75   C3   C3   HC    179.974
  14   31   76   C3   C3   HC     89.998
  74   31   75   HC   C3   HC     89.995
  74   31   76   HC   C3   HC    179.974
  75   31   76   HC   C3   HC     90.008
  27   32   77   C3   C3   HC     89.996
  27   32   78   C3   C3   HC    179.974
  27   32   79   C3   C3   HC     89.999
  77   32   78   HC   C3   HC     89.997
  77   32   79   HC   C3   HC    179.974
  78   32   79   HC   C3   HC     90.008
   2   33    3   O3   C2   O2    119.998
   2   33   27   O3   C2   C3    120.003
   3   33   27   O2   C2   C3    119.999


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


CHIRAL ATOMS
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026
  32   27   33    3      0.026