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2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione ID: AN-47799
CAS:863-61-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1C(=C(C(=O)c2c1cccc2)C)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	5282367
FORMULA: C31H40O2
MASS: 444.6481
EXACT MASS: 444.3028305
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   C   3    4.5826     5.0000     0.0000 
   C   4    5.2915     6.0000     1.0000     0.0000 
   C   5    1.7320     2.6457     3.4641     4.3589     0.0000 
   C   6    7.9372     8.1853     3.4641     2.6458     6.9282     0.0000 
   C   7    2.0000     3.4641     2.6458     3.4641     1.0000     6.0828 
   C   8    3.6055     4.5826     1.0000     1.7320     2.6458     4.3589 
   C   9    7.0000     7.5498     2.6458     1.7321     6.0828     1.0000 
   C  10    8.7177     9.1651     4.3589     3.4641     7.8102     1.0000 
   C  11    2.6457     1.7320     3.6055     4.5826     1.0000     7.0000 
   C  12    6.2449     6.5574     1.7320     1.0000     5.1961     1.7321 
   C  13    2.9999     3.6055     1.7321     2.6458     1.7320     5.1962 
   C  14    1.7321     2.6458     5.1962     6.0828     1.7321     8.6603 
   C  15    1.0000     3.0000     4.3589     5.1961     1.0000     7.8102 
   C  16    2.6458     1.7321     5.2915     6.2450     2.0000     8.7178 
   C  17   10.4403    10.8166     6.0828     5.1962     9.5394     2.6458 
   C  18    9.6436     9.8488     5.1961     4.3589     8.6602     1.7320 
   C  19   11.3578    11.5325     6.9282     6.0828    10.3923     3.4641 
   C  20    3.0000     1.0000     4.5826     5.5677     1.7320     7.9372 
   C  21    3.4641     5.2915     1.7320     2.0000     3.0000     4.5826 
   C  22   12.1655    12.4899     7.8102     6.9282    11.2694     4.3589 
   C  23    6.9282     8.0000     3.0000     2.0000     6.2450     1.7320 
   C  24    3.4641     2.0000     3.0000     4.0000     1.7320     6.2450 
   C  25    2.0073     3.5081     6.1135     6.9562     2.6799     9.5692 
   C  26    3.5081     2.0073     6.2805     7.2476     3.0416     9.6767 
   C  27   10.3923    11.1355     6.2450     5.2915     9.6437     3.0000 
   C  28   13.0767    13.2288     8.6603     7.8103    12.1244     5.1962 
   C  29    3.0490     3.6691     6.9962     7.8768     3.5322    10.4603 
   C  30    3.6691     3.0490     7.0703     8.0079     3.6767    10.5100 
   C  31   13.8924    14.1774     9.5394     8.6603    13.0000     6.0828 
   C  32   14.7986    14.9332    10.3923     9.5394    13.8564     6.9282 
   C  33   13.8564    14.4222     9.6437     8.7178    13.0767     6.2450 
   H  34    4.3997     4.4225     0.6199     1.5967     3.1022     3.8917 
   H  35    5.1244     5.1440     0.6199     1.0812     3.8917     3.1022 
   H  36    5.6192     6.5860     1.5967     0.6200     4.8281     2.4060 
   H  37    4.8262     5.9239     1.0813     0.6200     4.0507     3.1512 
   H  38    7.6548     7.6679     3.1022     2.4060     6.5469     0.6199 
   H  39    8.4274     8.4393     3.8917     3.1512     7.3421     0.6199 
   H  40    2.1942     4.0761     2.4060     3.1022     1.5967     5.7470 
   H  41    1.4331     3.7221     3.1512     3.8917     1.0813     6.5339 
   H  42    9.0740     9.7024     4.8282     3.8918     8.2506     1.5968 
   H  43    8.2784     8.9628     4.0507     3.1022     7.4597     1.0813 
   H  44    6.4221     6.3469     1.8396     1.4158     5.2330     1.8397 
   H  45    3.3532     3.2069     1.8397     2.8292     1.8396     5.2331 
   H  46    9.7592     9.7099     5.2330     4.4726     8.6824     1.8396 
   H  47   11.0379    11.0470     6.5469     5.7470    10.0051     3.1022 
   H  48   11.8229    11.8314     7.3421     6.5338    10.8012     3.8917 
   H  49    4.0841     5.7166     1.5200     1.4955     3.5505     4.0019 
   H  50    3.5191     5.7745     2.2901     2.3715     3.3533     4.8212 
   H  51    2.8441     4.9080     2.1114     2.5558     2.4825     5.1724 
   H  52   12.5338    12.9960     8.2505     7.3421    11.6975     4.8281 
   H  53   11.7375    12.2299     7.4597     6.5470    10.9035     4.0507 
   H  54    7.5482     8.5426     3.5505     2.5559     6.8485     1.5200 
   H  55    6.9559     8.3273     3.3533     2.3716     6.4222     2.2901 
   H  56    6.3082     7.4695     2.4825     1.4956     5.6451     2.1114 
   H  57    3.8121     1.4955     3.5505     4.5475     2.1114     6.6898 
   H  58    4.0130     2.3716     2.7430     3.7288     2.2901     5.8141 
   H  59    3.1995     2.5557     2.4825     3.4769     1.5200     5.8323 
   H  60    1.7865     4.0532     6.1915     6.9797     2.8620     9.6166 
   H  61    4.0532     1.7865     6.4532     7.4387     3.3912     9.7871 
   H  62   11.0123    11.7163     6.8485     5.9015    10.2566     3.5505 
   H  63   10.4108    11.3730     6.4222     5.4429     9.7593     3.3533 
   H  64    9.7723    10.5593     5.6451     4.6842     9.0317     2.4825 
   H  65   13.1623    13.1257     8.6825     7.8744    12.1402     5.2331 
   H  66    3.4079     4.2751     7.5393     8.3996     4.0814    11.0010 
   H  67    4.2751     3.4079     7.6489     8.5956     4.2806    11.0765 
   H  68   14.4764    15.0189    10.2566     9.3340    13.6928     6.8485 
   H  69   13.8703    14.6063     9.7593     8.8105    13.1623     6.4222 
   H  70   13.2364    13.8276     9.0317     8.1022    12.4610     5.6451 
   H  71   14.5556    14.5455    10.0966     9.2744    13.5570     6.6399 
   H  72   15.3663    15.4157    10.9336    10.0957    14.3966     7.4715 
   H  73   15.0632    15.3361    10.7158     9.8364    14.1766     7.2581 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    5.1962     3.4641     0.0000 
   C  10    6.9282     5.1961     1.7320     0.0000 
   C  11    1.7320     3.0000     6.2450     7.9372     0.0000 
   C  12    4.3589     2.6457     1.0001     2.6458     5.2915     0.0000 
   C  13    1.0000     1.0001     4.3590     6.0828     2.0000     3.4641 
   C  14    2.6458     4.3590     7.8103     9.5394     2.0000     6.9282 
   C  15    1.7320     3.4641     6.9282     8.6602     1.7320     6.0827 
   C  16    3.0000     4.5826     7.9373     9.6437     1.7321     7.0000 
   C  17    8.6603     6.9282     3.4641     1.7321     9.6437     4.3590 
   C  18    7.8102     6.0827     2.6457     1.0000     8.7177     3.4641 
   C  19    9.5394     7.8102     4.3589     2.6458    10.4403     5.1962 
   C  20    2.6457     4.0000     7.2111     8.8881     1.0000     6.2449 
   C  21    2.0000     1.0000     3.6055     5.2915     3.6056     2.9999 
   C  22   10.3923     8.6602     5.1961     3.4641    11.3578     6.0828 
   C  23    5.2915     3.6055     1.0000     2.0000     6.5575     1.7321 
   C  24    2.0000     2.6458     5.5678     7.2111     1.0000     4.5826 
   C  25    3.4922     5.2242     8.6883    10.4203     3.0416     7.8404 
   C  26    4.0415     5.6064     8.9233    10.6170     2.6799     7.9712 
   C  27    8.7178     7.0000     3.6055     2.0000     9.8489     4.5826 
   C  28   11.2695     9.5394     6.0828     4.3590    12.1656     6.9283 
   C  29    4.4241     6.1489     9.6063    11.3364     3.6767     8.7282 
   C  30    4.6536     6.3160     9.7141    11.4279     3.5322     8.7877 
   C  31   12.1244    10.3923     6.9282     5.1962    13.0767     7.8103 
   C  32   13.0000    11.2694     7.8102     6.0828    13.8924     8.6603 
   C  33   12.1656    10.4403     7.0000     5.2915    13.2288     7.9373 
   H  34    2.4060     1.0812     3.1512     4.8281     3.1102     2.1828 
   H  35    3.1512     1.5967     2.4060     4.0507     3.8981     1.4155 
   H  36    3.8917     2.1828     1.4157     3.1022     5.1245     1.0813 
   H  37    3.1022     1.4156     2.1829     3.8917     4.3998     1.5967 
   H  38    5.7470     4.0507     1.0812     1.5967     6.5508     1.4156 
   H  39    6.5338     4.8281     1.5967     1.0812     7.3455     2.1829 
   H  40    0.6200     1.4157     4.8212     6.5470     2.3451     4.0507 
   H  41    0.6200     2.1829     5.6148     7.3421     2.0296     4.8281 
   H  42    7.3422     5.6148     2.1829     0.6201     8.4275     3.1513 
   H  43    6.5470     4.8211     1.4156     0.6200     7.6549     2.4060 
   H  44    4.4726     2.8291     1.4158     2.8292     5.2100     0.6200 
   H  45    1.4158     1.4158     4.4727     6.1648     1.7732     3.5191 
   H  46    7.8743     6.1647     2.8291     1.4158     8.6685     3.5191 
   H  47    9.1797     7.4597     4.0507     2.4060    10.0076     4.8211 
   H  48    9.9726     8.2505     4.8281     3.1512    10.8036     5.6148 
   H  49    2.5559     1.1766     3.0148     4.6841     4.0751     2.4824 
   H  50    2.3716     1.6200     3.8242     5.4428     4.0601     3.3532 
   H  51    1.4956     1.1766     4.2047     5.9014     3.1879     3.5504 
   H  52   10.8012     9.0711     5.6147     3.8917    11.8229     6.5339 
   H  53   10.0051     8.2753     4.8211     3.1022    11.0379     5.7470 
   H  54    5.9015     4.2047     1.1766     1.4955     7.1345     2.1115 
   H  55    5.4429     3.8242     1.6200     2.3715     6.8180     2.2901 
   H  56    4.6842     3.0148     1.1766     2.5558     5.9890     1.5201 
   H  57    2.5558     3.2567     6.0625     7.6699     1.1766     5.0675 
   H  58    2.3716     2.6008     5.2004     6.7958     1.6200     4.2028 
   H  59    1.4956     2.0404     5.1006     6.7780     1.1766     4.1339 
   H  60    3.5457     5.2578     8.7056    10.4336     3.3912     7.8997 
   H  61    4.3807     5.8535     9.0778    10.7460     2.8620     8.1065 
   H  62    9.3340     7.6142     4.2047     2.5559    10.4498     5.1725 
   H  63    8.8105     7.1151     3.8242     2.3716    10.0242     4.8213 
   H  64    8.1022     6.3870     3.0148     1.4956     9.2505     4.0019 
   H  65   11.3140     9.5919     6.1648     4.4727    12.1304     6.9560 
   H  66    4.9366     6.6680    10.1314    11.8632     4.2806     9.2699 
   H  67    5.2633     6.9133    10.2945    12.0028     4.0814     9.3593 
   H  68   12.7836    11.0576     7.6142     5.9015    13.8381     8.5470 
   H  69   12.2321    10.5178     7.1151     5.4429    13.3598     8.0775 
   H  70   11.5478     9.8233     6.3870     4.6842    12.6205     7.3294 
   H  71   12.7227    10.9973     7.5557     5.8449    13.5543     8.3675 
   H  72   13.5515    11.8230     8.3704     6.6486    14.4098     9.2024 
   H  73   13.3005    11.5684     8.1043     6.3723    14.2495     8.9864 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    2.6457     1.0001     0.0000 
   C  16    3.6055     1.0000     1.7321     0.0000 
   C  17    7.8103    11.2695    10.3923    11.3579     0.0000 
   C  18    6.9282    10.3923     9.5393    10.4403     1.0001     0.0000 
   C  19    8.6603    12.1244    11.2694    12.1656     1.0000     1.7321 
   C  20    2.9999     1.7321     2.0000     1.0001    10.5830     9.6436 
   C  21    1.7321     4.5826     3.6055     5.0001     7.0000     6.2449 
   C  22    9.5394    13.0000    12.1243    13.0767     1.7320     2.6458 
   C  23    4.5826     7.9373     7.0000     8.1854     3.6055     2.9999 
   C  24    1.7320     3.0000     2.6457     2.6458     8.8882     7.9372 
   C  25    4.3907     1.0416     1.7603     1.7761    12.1523    11.2989 
   C  26    4.6203     1.7761     2.6903     1.0416    12.3215    11.3901 
   C  27    7.9373    11.3579    10.4403    11.5326     1.0000     1.7321 
   C  28   10.3924    13.8565    13.0000    13.8925     2.6458     3.4642 
   C  29    5.2641     1.8001     2.7088     2.0693    13.0672    12.1923 
   C  30    5.3622     2.0693     3.0694     1.8001    13.1467    12.2350 
   C  31   11.2695    14.7310    13.8564    14.7987     3.4641     4.3590 
   C  32   12.1244    15.5885    14.7309    15.6205     4.3589     5.1962 
   C  33   11.3579    14.7987    13.8924    14.9333     3.6055     4.5826 
   H  34    1.4156     4.8211     4.0507     4.8264     6.5338     5.6147 
   H  35    2.1829     5.6148     4.8281     5.6193     5.7470     4.8210 
   H  36    3.1512     6.5339     5.6147     6.7558     4.8212     4.0507 
   H  37    2.4060     5.7470     4.8211     5.9982     5.6148     4.8281 
   H  38    4.8211     8.2754     7.4597     8.2785     3.1512     2.1828 
   H  39    5.6148     9.0712     8.2505     9.0740     2.4060     1.4155 
   H  40    1.0813     3.1512     2.1828     3.5889     8.2754     7.4597 
   H  41    1.5967     2.4060     1.4156     2.9562     9.0712     8.2505 
   H  42    6.5340     9.9727     9.0712    10.1195     1.4156     1.0812 
   H  43    5.7470     9.1797     8.2753     9.3390     2.1829     1.5967 
   H  44    3.5191     6.9559     6.1647     6.9386     4.4727     3.5191 
   H  45    0.6200     3.5191     2.8291     3.4849     7.8744     6.9559 
   H  46    6.9559    10.4108     9.5918    10.3992     1.4158     0.6200 
   H  47    8.2754    11.7355    10.9035    11.7377     1.0812     1.4156 
   H  48    9.0712    12.5319    11.6975    12.5339     1.5967     2.1829 
   H  49    2.1115     5.1725     4.2047     5.5457     6.3870     5.6450 
   H  50    2.2901     4.8213     3.8242     5.3371     7.1151     6.4221 
   H  51    1.5201     4.0019     3.0148     4.4739     7.6142     6.8484 
   H  52    9.9726    13.4244    12.5318    13.5338     2.1828     3.1512 
   H  53    9.1797    12.6296    11.7354    12.7458     1.4156     2.4060 
   H  54    5.1725     8.5470     7.6142     8.7778     3.0148     2.4824 
   H  55    4.8213     8.0775     7.1151     8.3956     3.8242     3.3532 
   H  56    4.0019     7.3294     6.3870     7.5974     4.2047     3.5504 
   H  57    2.3520     3.0634     2.9083     2.5121     9.3221     8.3563 
   H  58    1.8397     3.6201     3.2380     3.2380     8.4454     7.4795 
   H  59    1.1121     3.0634     2.5121     2.9083     8.4775     7.5459 
   H  60    4.5014     1.4558     1.8710     2.3299    12.1627    11.3379 
   H  61    4.8551     2.3299     3.1811     1.4558    12.4318    11.4830 
   H  62    8.5470    11.9727    11.0576    12.1386     1.1766     2.1115 
   H  63    8.0775    11.4563    10.5178    11.6827     1.6200     2.2901 
   H  64    7.3294    10.7436     9.8233    10.9282     1.1766     1.5201 
   H  65   10.4109    13.8704    13.0386    13.8617     2.8292     3.5192 
   H  66    5.8093     2.3593     3.2062     2.6893    13.5951    12.7324 
   H  67    5.9510     2.6893     3.6893     2.3593    13.7171    12.7976 
   H  68   11.9727    15.4157    14.5109    15.5448     4.2047     5.1725 
   H  69   11.4563    14.8744    13.9508    15.0495     3.8242     4.8213 
   H  70   10.7436    14.1820    13.2741    14.3224     3.0148     4.0019 
   H  71   11.8266    15.2879    14.4497    15.2855     4.1517     4.9156 
   H  72   12.6651    16.1284    15.2808    16.1402     4.9339     5.7415 
   H  73   12.4460    15.9076    15.0324    15.9726     4.6402     5.5323 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   11.3578     0.0000 
   C  21    7.9372     4.5826     0.0000 
   C  22    1.0000    12.2882     8.7177     0.0000 
   C  23    4.5826     7.5498     3.4641     5.2915     0.0000 
   C  24    9.6437     1.7320     3.4641    10.5830     6.0000     0.0000 
   C  25   13.0293     2.6903     5.3125    13.8843     8.7417     4.0415 
   C  26   13.1084     1.7603     6.0416    14.0326     9.2029     3.4922 
   C  27    1.7320    10.8166     6.9282     2.0000     3.4641     9.1652 
   C  28    1.7321    13.0767     9.6437     1.0001     6.2450    11.3579 
   C  29   13.9244     3.0694     6.3061    14.7982     9.7077     4.6536 
   C  30   13.9618     2.7088     6.6283    14.8684     9.9199     4.4241 
   C  31    2.6458    14.0000    10.4403     1.7321     7.0000    12.2882 
   C  32    3.4641    14.7986    11.3578     2.6458     7.9372    13.0767 
   C  33    3.0000    14.1774    10.3923     2.0000     6.9282    12.4900 
   H  34    7.3421     4.0630     2.0295     8.2505     3.5888     2.4267 
   H  35    6.5469     4.8384     2.3450     7.4597     2.9561     3.1671 
   H  36    5.7470     6.1176     2.1942     6.5470     1.4332     4.5875 
   H  37    6.5339     5.3984     1.4331     7.3421     2.1943     3.9400 
   H  38    3.8917     7.4664     4.3997     4.8281     2.0295     5.7557 
   H  39    3.1022     8.2566     5.1244     4.0507     2.3450     6.5415 
   H  40    9.1797     3.2657     1.4332    10.0051     4.8263     2.5069 
   H  41    9.9726     2.8114     2.1943    10.8012     5.6193     2.5069 
   H  42    2.4059     9.3908     5.6193     3.1021     2.1943     7.7335 
   H  43    3.1512     8.6245     4.8262     3.8917     1.4331     6.9830 
   H  44    5.2331     6.1256     3.3532     6.1648     2.2901     4.4186 
   H  45    8.6825     2.7430     2.2901     9.5919     4.8213     1.2346 
   H  46    1.8397     9.5668     6.4221     2.8292     3.3532     7.8437 
   H  47    0.6199    10.9081     7.6548     1.5967     4.3997     9.1852 
   H  48    0.6199    11.7018     8.4274     1.0812     5.1244     9.9776 
   H  49    7.3293     5.0675     0.6200     8.1021     2.8441     3.8121 
   H  50    8.0774     5.0104     0.6200     8.8104     3.5191     4.0131 
   H  51    8.5469     4.1339     0.6200     9.3339     4.0841     3.1995 
   H  52    1.5967    12.7650     9.0739     0.6200     5.6192    11.0710 
   H  53    1.0813    11.9842     8.2784     0.6200     4.8262    10.2957 
   H  54    4.0019     8.1225     4.0841     4.6841     0.6200     6.5443 
   H  55    4.8212     7.8169     3.5191     5.4428     0.6200     6.3328 
   H  56    5.1724     6.9852     2.8441     5.9014     0.6200     5.4719 
   H  57   10.0450     1.5200     4.0841    10.9989     6.5443     0.6200 
   H  58    9.1697     2.2901     3.5191    10.1224     5.7153     0.6201 
   H  59    9.2665     2.1114     2.8442    10.1879     5.4719     0.6200 
   H  60   13.0622     3.1811     5.2283    13.8925     8.6879     4.3807 
   H  61   13.1883     1.8710     6.3696    14.1287     9.4189     3.5457 
   H  62    1.5200    11.4136     7.5482     1.4955     4.0841     9.7532 
   H  63    2.2901    11.0047     6.9559     2.3715     3.5191     9.3864 
   H  64    2.1114    10.2224     6.3082     2.5558     2.8441     8.5817 
   H  65    1.8397    13.0202     9.7593     1.4158     6.4222    11.2927 
   H  66   14.4639     3.6893     6.7673    15.3270    10.1970     5.2633 
   H  67   14.5214     3.2062     7.2429    15.4353    10.5187     4.9366 
   H  68    3.5505    14.7840    11.0123     2.5559     7.5482    13.0927 
   H  69    3.3533    14.3215    10.4108     2.3716     6.9559    12.6533 
   H  70    2.4825    13.5721     9.7723     1.4956     6.3082    11.8891 
   H  71    3.1995    14.4445    11.1362     2.5121     7.7564    12.7169 
   H  72    4.0130    15.3056    11.9333     3.2380     8.5255    13.5795 
   H  73    3.8121    15.1698    11.6083     2.9083     8.1612    13.4555 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0694     0.0000 
   C  27   12.1906    12.5255     0.0000 
   C  28   14.7601    14.8300     3.0000     0.0000 
   C  29    1.0417     1.8002    13.1419    15.6565     0.0000 
   C  30    1.8002     1.0417    13.2995    15.6897     1.0416     0.0000 
   C  31   15.6164    15.7484     3.6055     1.0000    16.5294    16.5923 
   C  32   16.4911    16.5537     4.5826     1.7320    17.3885    17.4184 
   C  33   15.6462    15.9085     3.4641     1.7320    16.5886    16.7137 
   H  34    5.7805     5.7894     6.7558     9.0712     6.6163     6.6202 
   H  35    6.5667     6.5746     5.9981     8.2754     7.4113     7.4148 
   H  36    7.3678     7.7710     4.8263     7.4598     8.3156     8.4984 
   H  37    6.5724     7.0214     5.6193     8.2506     7.5244     7.7259 
   H  38    9.2112     9.2168     3.5888     5.6148    10.0740    10.0766 
   H  39   10.0038    10.0090     2.9561     4.8211    10.8701    10.8725 
   H  40    3.9153     4.6297     8.2785    10.9036     4.8906     5.1952 
   H  41    3.1247     3.9835     9.0740    11.6976     4.1118     4.4699 
   H  42   10.8278    11.1061     1.4331     4.0507    11.7637    11.8935 
   H  43   10.0314    10.3312     2.1943     4.8282    10.9694    11.1086 
   H  44    7.9069     7.8754     4.8213     6.9560     8.7517     8.7374 
   H  45    4.5084     4.4530     8.0775    10.4109     5.3030     5.2793 
   H  46   11.3451    11.3232     2.2901     3.5192    12.2091    12.1989 
   H  47   12.6601    12.6642     2.0295     2.1829    13.5350    13.5369 
   H  48   13.4547    13.4586     2.3450     1.4156    14.3315    14.3333 
   H  49    5.9233     6.5851     6.3082     9.0317     6.9104     7.2055 
   H  50    5.4593     6.3756     6.9559     9.7593     6.4797     6.8880 
   H  51    4.7042     5.5143     7.5482    10.2566     5.7053     6.0594 
   H  52   14.2896    14.5016     2.1942     1.0813    15.2188    15.3195 
   H  53   13.4930    13.7173     1.4331     1.5968    14.4235    14.5296 
   H  54    9.3581     9.7904     2.8441     5.6451    10.3209    10.5208 
   H  55    8.8316     9.4256     3.5191     6.4222     9.8213    10.0953 
   H  56    8.1257     8.6200     4.0841     6.8485     9.0954     9.3216 
   H  57    4.0912     3.2214     9.6424    11.7464     4.5768     4.2125 
   H  58    4.6616     4.0384     8.7718    10.8731     5.2637     4.9978 
   H  59    4.0864     3.8447     8.7060    10.9907     4.8098     4.7085 
   H  60    0.6199     2.6893    12.1500    14.7883     1.4559     2.3593 
   H  61    2.6893     0.6199    12.6830    14.8998     2.3593     1.4559 
   H  62   12.8087    13.1279     0.6200     2.4825    13.7581    13.9087 
   H  63   12.2553    12.6900     0.6200     3.3533    13.2261    13.4308 
   H  64   11.5726    11.9249     0.6200     3.5505    12.5260    12.6913 
   H  65   14.7955    14.7787     3.3533     0.6200    15.6696    15.6616 
   H  66    1.4559     2.3594    13.6441    16.1956     0.6200     1.4558 
   H  67    2.3594     1.4559    13.8861    16.2470     1.4558     0.6200 
   H  68   16.2651    16.5176     4.0841     2.1114    17.2062    17.3269 
   H  69   15.6967    16.0384     3.5191     2.2901    16.6553    16.8184 
   H  70   15.0274    15.3004     2.8441     1.5200    15.9711    16.1011 
   H  71   16.2079    16.2032     4.5067     1.5200    17.0876    17.0854 
   H  72   17.0402    17.0633     5.1927     2.2900    17.9285    17.9395 
   H  73   16.7924    16.9197     4.7390     2.1114    17.7060    17.7669 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    1.0000     1.7320     0.0000 
   H  34    9.9726    10.8012    10.1194     0.0000 
   H  35    9.1797    10.0051     9.3390     0.7970     0.0000 
   H  36    8.2754     9.1797     8.2785     2.2063     1.6888     0.0000 
   H  37    9.0712     9.9726     9.0740     1.6888     1.4515     0.7970 
   H  38    6.5338     7.3421     6.7558     3.4641     2.6671     2.3122 
   H  39    5.7470     6.5469     5.9981     4.2611     3.4641     2.9753 
   H  40   11.7355    12.6296    11.7376     2.3122     2.9753     3.4641 
   H  41   12.5319    13.4244    12.5339     2.9753     3.6917     4.2611 
   H  42    4.8211     5.7469     4.8262     5.3283     4.5665     3.4642 
   H  43    5.6148     6.5339     5.6193     4.5664     3.8190     2.6671 
   H  44    7.8744     8.6825     8.0775     2.1354     1.3414     1.6621 
   H  45   11.3140    12.1402    11.4563     1.3415     2.1355     3.3946 
   H  46    4.4727     5.2331     4.8213     5.5965     4.7998     4.2428 
   H  47    3.1512     3.8917     3.5888     6.9282     6.1312     5.4612 
   H  48    2.4060     3.1022     2.9561     7.7252     6.9282     6.2332 
   H  49    9.8233    10.7435     9.7723     1.9808     2.0774     1.5991 
   H  50   10.5178    11.4562    10.4108     2.6367     2.8866     2.4187 
   H  51   11.0576    11.9726    11.0123     2.2545     2.7298     2.8002 
   H  52    1.4157     2.4060     1.4332     8.7127     7.9279     6.9282 
   H  53    2.1829     3.1512     2.1943     7.9279     7.1458     6.1312 
   H  54    6.3870     7.3293     6.3082     4.1207     3.4424     2.0229 
   H  55    7.1151     8.0774     6.9559     3.9640     3.4017     1.7577 
   H  56    7.6142     8.5469     7.5482     3.0901     2.5289     0.8859 
   H  57   12.6906    13.4555    12.9276     2.9560     3.6570     5.1461 
   H  58   11.8154    12.5842    12.0509     2.1323     2.7986     4.3377 
   H  59   11.9047    12.7169    12.0684     1.9516     2.7306     4.0469 
   H  60   15.6229    16.5156    15.6130     5.9133     6.6831     7.3496 
   H  61   15.8333    16.6155    16.0313     5.9274     6.6955     7.9862 
   H  62    3.0148     4.0019     2.8441     7.3510     6.5867     5.4431 
   H  63    3.8242     4.8212     3.5191     6.9623     6.2298     4.9324 
   H  64    4.2047     5.1724     4.0841     6.1655     5.4166     4.2106 
   H  65    1.4158     1.8396     2.2901     9.0600     8.2631     7.5658 
   H  66   17.0590    17.9273    17.0981     7.1790     7.9714     8.8198 
   H  67   17.1564    17.9737    17.2918     7.1848     7.9767     9.0941 
   H  68    1.1766     1.5200     0.6200    10.7281     9.9458     8.8973 
   H  69    1.6200     2.2901     0.6200    10.2584     9.4895     8.3408 
   H  70    1.1766     2.1114     0.6200     9.5121     8.7340     7.6598 
   H  71    1.1766     0.6200     2.1114    10.4810     9.6840     8.9465 
   H  72    1.6199     0.6200     2.2900    11.3289    10.5320     9.7498 
   H  73    1.1766     0.6200     1.5200    11.1468    10.3534     9.4480 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.9753     0.0000 
   H  39    3.6917     0.7970     0.0000 
   H  40    2.6671     5.4612     6.2332     0.0000 
   H  41    3.4641     6.2332     7.0108     0.7970     0.0000 
   H  42    4.2612     2.2064     1.6889     6.9283     7.7253     0.0000 
   H  43    3.4641     1.6888     1.4515     6.1312     6.9282     0.7971 
   H  44    2.0354     1.3415     2.1355     4.2428     4.9904     3.3947 
   H  45    2.7170     4.7999     5.5966     1.6621     2.0354     6.6548 
   H  46    4.9904     2.1354     1.3414     7.5657     8.3465     1.6621 
   H  47    6.2332     3.4641     2.6671     8.8489     9.6360     2.3121 
   H  48    7.0108     4.2611     3.4641     9.6360    10.4246     2.9752 
   H  49    0.8858     3.8558     4.5586     2.0229     2.8003     5.0023 
   H  50    1.7576     4.7107     5.3938     1.7577     2.4188     5.7107 
   H  51    2.0228     4.9616     5.7016     0.8859     1.5992     6.2368 
   H  52    7.7252     5.3282     4.5664    10.3923    11.1893     3.4640 
   H  53    6.9282     4.5664     3.8190     9.5953    10.3923     2.6670 
   H  54    2.8003     1.9808     2.0774     5.4431     6.2368     1.5992 
   H  55    2.4188     2.6367     2.8866     4.9324     5.7107     2.4188 
   H  56    1.5992     2.2545     2.7298     4.2106     5.0023     2.8003 
   H  57    4.5240     6.1745     6.9485     3.0941     3.0132     8.2093 
   H  58    3.7617     5.2977     6.0723     2.7884     2.9379     7.3388 
   H  59    3.3689     5.3759     6.1700     1.9401     2.0635     7.2795 
   H  60    6.5529     9.2925    10.0781     3.8875     3.0915    10.8131 
   H  61    7.2596     9.3014    10.0863     4.9874     4.3954    11.2554 
   H  62    6.2368     4.1207     3.4424     8.8973     9.6930     2.0228 
   H  63    5.7107     3.9640     3.4017     8.3408     9.1309     1.7576 
   H  64    5.0023     3.0901     2.5289     7.6598     8.4551     0.8858 
   H  65    8.3466     5.5966     4.7999    10.9764    11.7655     4.2428 
   H  66    8.0251    10.6282    11.4231     5.3708     4.5805    12.2774 
   H  67    8.3257    10.6322    11.4268     5.8103     5.0887    12.4759 
   H  68    9.6930     7.3510     6.5867    12.3571    13.1534     5.4430 
   H  69    9.1309     6.9623     6.2298    11.7817    12.5751     4.9323 
   H  70    8.4551     6.1655     5.4166    11.1183    11.9145     4.2105 
   H  71    9.7329     7.0170     6.2200    12.3746    13.1660     5.5630 
   H  72   10.5403     7.8653     7.0685    13.1915    13.9850     6.3323 
   H  73   10.2442     7.7034     6.9141    12.9093    13.7059     5.9896 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.7170     0.0000 
   H  45    5.8840     3.4641     0.0000 
   H  46    2.0354     3.4641     6.9282     0.0000 
   H  47    2.9753     4.7999     8.2631     1.3415     0.0000 
   H  48    3.6917     5.5966     9.0600     2.1355     0.7970     0.0000 
   H  49    4.2105     2.8995     2.5890     5.8404     7.0576     7.8260 
   H  50    4.9323     3.7759     2.8736     6.6526     7.8377     8.5938 
   H  51    5.4430     3.8536     2.1342     7.0103     8.2554     9.0313 
   H  52    4.2611     6.6547    10.0521     3.3946     2.2063     1.6888 
   H  53    3.4641     5.8840     9.2661     2.7170     1.6888     1.4515 
   H  54    0.8858     2.5890     5.3851     2.8995     3.8558     4.5586 
   H  55    1.7576     2.8736     5.1243     3.7759     4.7107     5.3938 
   H  56    2.0228     2.1342     4.2732     3.8536     4.9616     5.7016 
   H  57    7.4735     4.8516     1.8414     8.2271     9.5662    10.3533 
   H  58    6.6082     3.9754     1.2346     7.3541     8.6939     9.4823 
   H  59    6.5147     4.0347     0.6533     7.4921     8.8313     9.6272 
   H  60   10.0161     8.0139     4.6988    11.4178    12.7174    13.5082 
   H  61   10.4921     7.9641     4.6135    11.3829    12.7240    13.5144 
   H  62    2.8003     5.3851     8.6773     2.5890     1.9808     2.0774 
   H  63    2.4188     5.1243     8.2619     2.8736     2.6367     2.8866 
   H  64    1.5992     4.2732     7.4810     2.1342     2.2545     2.7298 
   H  65    4.9905     6.9283    10.3924     3.4642     2.1355     1.3415 
   H  66   11.4815     9.3128     5.8776    12.7636    14.0848    14.8805 
   H  67   11.6935     9.2913     5.8434    12.7479    14.0878    14.8834 
   H  68    6.2368     8.6773    12.0661     5.3851     4.1207     3.4424 
   H  69    5.7107     8.2619    11.5870     5.1243     3.9640     3.4017 
   H  70    5.0023     7.4810    10.8476     4.2732     3.0901     2.5289 
   H  71    6.3338     8.3507    11.8147     4.8869     3.5531     2.7563 
   H  72    7.1146     9.2024    12.6651     5.7415     4.4026     3.6063 
   H  73    6.7849     9.0446    12.4881     5.6264     4.2935     3.5240 

              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     0.8768     0.0000 
   H  52    8.4550     9.1308     9.6929     0.0000 
   H  53    7.6597     8.3407     8.8972     0.7970     0.0000 
   H  54    3.4641     4.1309     4.7041     5.0022     4.2105     0.0000 
   H  55    2.9109     3.4641     4.1309     5.7106     4.9323     0.8768 
   H  56    2.2241     2.9109     3.4641     6.2367     5.4430     1.2400 
   H  57    4.4268     4.6314     3.8121    11.5021    10.7350     7.0739 
   H  58    3.7750     4.1077     3.3596    10.6253     9.8584     6.2311 
   H  59    3.1995     3.3953     2.5904    10.6585     9.8758     6.0320 
   H  60    5.8471     5.3055     4.6099    14.2767    13.4798     9.3074 
   H  61    6.8866     6.7445     5.8726    14.6146    13.8372     9.9932 
   H  62    6.9282     7.5736     8.1682     1.5991     0.8858     3.4641 
   H  63    6.3386     6.9282     7.5736     2.4187     1.7576     2.9109 
   H  64    5.6882     6.3386     6.9282     2.8002     2.0228     2.2241 
   H  65    9.1551     9.9125    10.3654     1.6621     2.0355     5.8405 
   H  66    7.3788     6.9013     6.1575    15.7377    14.9414    10.8132 
   H  67    7.8173     7.5071     6.6767    15.8931    15.1050    11.1170 
   H  68   10.3923    11.0297    11.6323     2.0229     2.8003     6.9282 
   H  69    9.7919    10.3923    11.0297     1.7577     2.4188     6.3386 
   H  70    9.1523     9.7919    10.3923     0.8859     1.5992     5.6882 
   H  71   10.5272    11.2661    11.7463     2.4200     3.0828     7.1600 
   H  72   11.3208    12.0429    12.5464     3.0232     3.7599     7.9207 
   H  73   10.9906    11.6761    12.2263     2.5476     3.3355     7.5459 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    6.8991     6.0320     0.0000 
   H  58    6.0953     5.2222     0.8769     0.0000 
   H  59    5.7776     4.9262     1.2399     0.8768     0.0000 
   H  60    8.7345     8.0684     4.5017     4.9964     4.3457     0.0000 
   H  61    9.6764     8.8508     3.1770     4.0365     3.9775     3.3092 
   H  62    4.1309     4.7041    10.2217     9.3489     9.3023    12.7698 
   H  63    3.4641     4.1309     9.8867     9.0240     8.9013    12.1834 
   H  64    2.9109     3.4641     9.0685     8.2010     8.1132    11.5303 
   H  65    6.6527     7.0104    11.6548    10.7872    10.9538    14.8496 
   H  66   10.2864     9.5813     5.1957     5.8755     5.4016     1.6658 
   H  67   10.7023     9.9230     4.6771     5.4916     5.2568     2.8788 
   H  68    7.5736     8.1682    13.5251    12.6482    12.6760    16.2329 
   H  69    6.9282     7.5736    13.1108    12.2357    12.2101    15.6390 
   H  70    6.3386     6.9282    12.3325    11.4560    11.4622    14.9932 
   H  71    7.9418     8.3563    13.0767    12.2100    12.3777    16.2535 
   H  72    8.6783     9.1323    13.9446    13.0766    13.2334    17.0750 
   H  73    8.2574     8.7772    13.8516    12.9774    13.0767    16.7966 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   13.2779     0.0000 
   H  63   12.8754     0.8768     0.0000 
   H  64   12.0907     1.2400     0.8768     0.0000 
   H  65   14.8229     2.8995     3.7759     3.8536     0.0000 
   H  66    2.8788    14.2619    13.7111    13.0265    16.2202     0.0000 
   H  67    1.6658    14.4937    14.0258    13.2798    16.2079     1.6658 
   H  68   16.6356     3.4641     4.1309     4.7041     2.5889    17.7167 
   H  69   16.1839     2.9109     3.4641     4.1309     2.8736    17.1516 
   H  70   15.4283     2.2241     2.9109     3.4641     2.1342    16.4796 
   H  71   16.2459     3.9635     4.8187     5.0675     1.4244    17.6357 
   H  72   17.1118     4.6166     5.4399     5.7778     2.2900    18.4723 
   H  73   16.9996     4.1339     4.9027     5.3475     2.3470    18.2353 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68   17.9037     0.0000 
   H  69   17.4042     0.8768     0.0000 
   H  70   16.6805     1.2400     0.8768     0.0000 
   H  71   17.6322     2.0379     2.7145     2.3520     0.0000 
   H  72   18.4894     1.9721     2.8059     2.7144     0.8768     0.0000 
   H  73   18.3298     1.1121     1.9721     2.0379     1.2399     0.8768 

              H  73
              -----------
   H  73    0.0000 



ATOMIC CHARGES
   O   1   -0.2869491071
   O   2   -0.2869689679
   C   3   -0.0285529940
   C   4   -0.0308389931
   C   5    0.0101515462
   C   6   -0.0285625066
   C   7   -0.0052233461
   C   8   -0.0759298341
   C   9   -0.0762314221
   C  10   -0.0308391142
   C  11    0.0039178401
   C  12   -0.0847178510
   C  13   -0.0805792890
   C  14    0.0327441484
   C  15    0.1905429254
   C  16    0.0327249410
   C  17   -0.0762314226
   C  18   -0.0847178515
   C  19   -0.0285626200
   C  20    0.1899994180
   C  21   -0.0437684528
   C  22   -0.0308479221
   C  23   -0.0437779741
   C  24   -0.0356750413
   C  25   -0.0502418749
   C  26   -0.0502421287
   C  27   -0.0437779741
   C  28   -0.0849892541
   C  29   -0.0610480129
   C  30   -0.0610480140
   C  31   -0.0796077023
   C  32   -0.0440494189
   C  33   -0.0440494189
   H  34    0.0312854190
   H  35    0.0312854190
   H  36    0.0310437983
   H  37    0.0310437983
   H  38    0.0312853024
   H  39    0.0312853024
   H  40    0.0356866742
   H  41    0.0356866742
   H  42    0.0310437978
   H  43    0.0310437978
   H  44    0.0571633563
   H  45    0.0574812594
   H  46    0.0571633563
   H  47    0.0312853020
   H  48    0.0312853020
   H  49    0.0274358866
   H  50    0.0274358866
   H  51    0.0274358866
   H  52    0.0310436885
   H  53    0.0310436885
   H  54    0.0274357706
   H  55    0.0274357706
   H  56    0.0274357706
   H  57    0.0278794358
   H  58    0.0278794358
   H  59    0.0278794358
   H  60    0.0624797569
   H  61    0.0624797559
   H  62    0.0274357706
   H  63    0.0274357706
   H  64    0.0274357706
   H  65    0.0571546249
   H  66    0.0617777246
   H  67    0.0617777246
   H  68    0.0274269292
   H  69    0.0274269292
   H  70    0.0274269292
   H  71    0.0274269292
   H  72    0.0274269292
   H  73    0.0274269292


BOND ANGLES
   4    3    8   C3   C3   C2    119.999
   4    3   34   C3   C3   HC    160.002
   4    3   35   C3   C3   HC     80.000
   8    3   34   C2   C3   HC     80.000
   8    3   35   C2   C3   HC    160.002
  34    3   35   HC   C3   HC     80.002
   3    4   12   C3   C3   C2    119.999
   3    4   36   C3   C3   HC    159.996
   3    4   37   C3   C3   HC     80.006
  12    4   36   C2   C3   HC     80.006
  12    4   37   C2   C3   HC    159.996
  36    4   37   HC   C3   HC     79.990
   7    5   11   C3   C2   C2    120.001
   7    5   15   C3   C2   C2    119.999
  11    5   15   C2   C2   C2    120.001
   9    6   10   C2   C3   C3    119.999
   9    6   38   C2   C3   HC     80.000
   9    6   39   C2   C3   HC    160.002
  10    6   38   C3   C3   HC    160.002
  10    6   39   C3   C3   HC     80.000
  38    6   39   HC   C3   HC     80.002
   5    7   13   C2   C3   C2    119.999
   5    7   40   C2   C3   HC    159.996
   5    7   41   C2   C3   HC     80.006
  13    7   40   C2   C3   HC     80.006
  13    7   41   C2   C3   HC    159.996
  40    7   41   HC   C3   HC     79.990
   3    8   13   C3   C2   C2    120.001
   3    8   21   C3   C2   C3    120.001
  13    8   21   C2   C2   C3    119.998
   6    9   12   C3   C2   C2    120.001
   6    9   23   C3   C2   C3    120.001
  12    9   23   C2   C2   C3    119.998
   6   10   18   C3   C3   C2    119.999
   6   10   42   C3   C3   HC    160.003
   6   10   43   C3   C3   HC     80.006
  18   10   42   C2   C3   HC     79.999
  18   10   43   C2   C3   HC    159.996
  42   10   43   HC   C3   HC     79.997
   5   11   20   C2   C2   C2    120.001
   5   11   24   C2   C2   C3    120.001
  20   11   24   C2   C2   C3    119.999
   4   12    9   C3   C2   C2    120.001
   4   12   44   C3   C2   HC    120.001
   9   12   44   C2   C2   HC    119.998
   7   13    8   C3   C2   C2    120.001
   7   13   45   C3   C2   HC    120.001
   8   13   45   C2   C2   HC    119.998
  15   14   16   C2  Car  Car    119.998
  15   14   25   C2  Car  Car    119.116
  16   14   25  Car  Car  Car    120.886
   1   15    5   O2   C2   C2    120.001
   1   15   14   O2   C2  Car    119.998
   5   15   14   C2   C2  Car    120.001
  14   16   20  Car  Car   C2    119.998
  14   16   26  Car  Car  Car    120.886
  20   16   26   C2  Car  Car    119.116
  18   17   19   C2   C2   C3    120.001
  18   17   27   C2   C2   C3    119.998
  19   17   27   C3   C2   C3    120.001
  10   18   17   C3   C2   C2    120.001
  10   18   46   C3   C2   HC    120.001
  17   18   46   C2   C2   HC    119.998
  17   19   22   C2   C3   C3    119.999
  17   19   47   C2   C3   HC     80.000
  17   19   48   C2   C3   HC    160.002
  22   19   47   C3   C3   HC    160.002
  22   19   48   C3   C3   HC     80.000
  47   19   48   HC   C3   HC     80.002
   2   20   11   O2   C2   C2    120.001
   2   20   16   O2   C2  Car    119.998
  11   20   16   C2   C2  Car    120.001
   8   21   49   C2   C3   HC     90.000
   8   21   50   C2   C3   HC    179.974
   8   21   51   C2   C3   HC     90.000
  49   21   50   HC   C3   HC     90.000
  49   21   51   HC   C3   HC    179.974
  50   21   51   HC   C3   HC     90.000
  19   22   28   C3   C3   C2    120.001
  19   22   52   C3   C3   HC    159.996
  19   22   53   C3   C3   HC     80.006
  28   22   52   C2   C3   HC     80.003
  28   22   53   C2   C3   HC    159.993
  52   22   53   HC   C3   HC     79.990
   9   23   54   C2   C3   HC     90.000
   9   23   55   C2   C3   HC    179.974
   9   23   56   C2   C3   HC     90.000
  54   23   55   HC   C3   HC     90.000
  54   23   56   HC   C3   HC    179.974
  55   23   56   HC   C3   HC     90.000
  11   24   57   C2   C3   HC     89.999
  11   24   58   C2   C3   HC    179.974
  11   24   59   C2   C3   HC     90.001
  57   24   58   HC   C3   HC     90.005
  57   24   59   HC   C3   HC    179.974
  58   24   59   HC   C3   HC     89.995
  14   25   29  Car  Car  Car    119.554
  14   25   60  Car  Car   HC    120.221
  29   25   60  Car  Car   HC    120.225
  16   26   30  Car  Car  Car    119.554
  16   26   61  Car  Car   HC    120.221
  30   26   61  Car  Car   HC    120.225
  17   27   62   C2   C3   HC     90.000
  17   27   63   C2   C3   HC    179.974
  17   27   64   C2   C3   HC     90.000
  62   27   63   HC   C3   HC     90.000
  62   27   64   HC   C3   HC    179.974
  63   27   64   HC   C3   HC     90.000
  22   28   31   C3   C2   C2    120.001
  22   28   65   C3   C2   HC    119.998
  31   28   65   C2   C2   HC    120.001
  25   29   30  Car  Car  Car    119.560
  25   29   66  Car  Car   HC    120.215
  30   29   66  Car  Car   HC    120.225
  26   30   29  Car  Car  Car    119.560
  26   30   67  Car  Car   HC    120.215
  29   30   67  Car  Car   HC    120.225
  28   31   32   C2   C2   C3    119.999
  28   31   33   C2   C2   C3    120.001
  32   31   33   C3   C2   C3    120.001
  31   32   71   C2   C3   HC     89.999
  31   32   72   C2   C3   HC    179.974
  31   32   73   C2   C3   HC     90.001
  71   32   72   HC   C3   HC     90.000
  71   32   73   HC   C3   HC    179.974
  72   32   73   HC   C3   HC     90.000
  31   33   68   C2   C3   HC     90.000
  31   33   69   C2   C3   HC    179.974
  31   33   70   C2   C3   HC     90.000
  68   33   69   HC   C3   HC     90.000
  68   33   70   HC   C3   HC    179.974
  69   33   70   HC   C3   HC     90.000


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