Sign In Join Free

Products Information

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] octadecanoate ID: AN-23938
CAS:78-23-9
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(CC(CO)(CO)CO)C(=O)CCCCCCCCCCCCCCCCC	60973
FORMULA: C23H46O5
MASS: 402.6083
EXACT MASS: 402.3345246
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    2.4494     2.4495     0.0000 
   O   4    2.4494     2.4495     3.4640     0.0000 
   O   5    1.7321     4.5826     2.6084     4.1468     0.0000 
   C   6    7.8103    11.2695     9.6056     9.7843     7.0000     0.0000 
   C   7    8.6603    12.1244    10.5356    10.5356     7.9372     1.0000 
   C   8    6.9282    10.3923     8.8317     8.8317     6.2449     1.0001 
   C   9    9.5394    13.0000    11.3255    11.4774     8.7177     1.7320 
   C  10    6.0828     9.5394     7.8910     8.1075     5.2915     1.7321 
   C  11   10.3923    13.8564    12.2474    12.2474     9.6436     2.6457 
   C  12    5.1962     8.6603     7.1414     7.1414     4.5826     2.6458 
   C  13    1.7320     1.7321     1.7320     1.7320     3.0000     9.5394 
   C  14   11.2695    14.7310    13.0487    13.1808    10.4403     3.4641 
   C  15    4.3590     7.8103     6.1861     6.4600     3.6055     3.4641 
   C  16   12.1244    15.5885    13.9642    13.9642    11.3578     4.3589 
   C  17    3.4641     6.9282     5.4772     5.4772     2.9999     4.3590 
   C  18   13.0000    16.4621    14.7739    14.8906    12.1655     5.1961 
   C  19    1.0000     2.6458     1.5059     2.3941     2.0000     8.6603 
   C  20    2.6458     6.0828     4.5020     4.8715     2.0000     5.1962 
   C  21    2.6457     1.0001     2.3941     1.5059     4.0000    10.4403 
   C  22    2.3941     1.5060     1.0000     2.6457     3.1623    10.0330 
   C  23    1.5059     2.3942     2.6457     1.0000     3.1623     9.1291 
   C  24   13.8564    17.3205    15.6843    15.6843    13.0766     6.0827 
   C  25    1.7321     5.1962     3.8730     3.8730     1.7320     6.0828 
   C  26   14.7310    18.1935    16.5006    16.6052    13.8924     6.9282 
   C  27    1.0001     4.3590     2.8754     3.4252     1.0000     6.9282 
   C  28   15.5885    19.0526    17.4069    17.4069    14.7986     7.8102 
   H  29    8.2506    11.6976     9.9536    10.2873     7.3455     0.6199 
   H  30    7.4597    10.9035     9.1590     9.5206     6.5507     0.6200 
   H  31    8.2754    11.7355    10.2346    10.0726     7.6548     1.0812 
   H  32    9.0712    12.5319    11.0142    10.8638     8.4274     1.5967 
   H  33    6.5469    10.0051     8.5514     8.3568     5.9980     1.5968 
   H  34    7.3422    10.8013     9.3237     9.1456     6.7558     1.0812 
   H  35    9.9726    13.4243    11.6814    11.9670     9.0739     2.1828 
   H  36    9.1797    12.6296    10.8862    11.1921     8.2784     1.4155 
   H  37    6.5338     9.9726     8.2276     8.6283     5.6192     1.4156 
   H  38    5.7470     9.1797     7.4344     7.8755     4.8263     2.1829 
   H  39   10.0051    13.4663    11.9317    11.7930     9.3389     2.4059 
   H  40   10.8013    14.2629    12.7159    12.5858    10.1194     3.1512 
   H  41    4.8211     8.2754     6.8926     6.6496     4.3997     3.1512 
   H  42    5.6148     9.0712     7.6519     7.4338     5.1244     2.4060 
   H  43   11.6976    15.1524    13.4103    13.6598    10.8036     3.8917 
   H  44   10.9035    14.3570    12.6145    12.8795    10.0075     3.1021 
   H  45    4.8282     8.2506     6.5049     7.0049     3.8981     3.1022 
   H  46    4.0507     7.4597     5.7140     6.2772     3.1101     3.8918 
   H  47   11.7355    15.1974    13.6376    13.5165    11.0379     4.0507 
   H  48   12.5319    15.9941    14.4247    14.3102    11.8229     4.8281 
   H  49    3.1022     6.5469     5.2808     4.9596     2.9560     4.8282 
   H  50    3.8918     7.3422     6.0142     5.7342     3.5888     4.0507 
   H  51   13.4243    16.8812    15.1398    15.3613    12.5338     5.6147 
   H  52   12.6296    16.0856    14.3439    14.5774    11.7376     4.8210 
   H  53    1.0812     3.1512     1.4738     2.9877     1.4333     8.2754 
   H  54    1.5967     2.4060     0.8898     2.7470     2.1944     9.0712 
   H  55    3.1512     6.5338     4.7888     5.4486     2.1943     4.8211 
   H  56    2.4060     5.7470     4.0038     4.7733     1.4332     5.6148 
   H  57    3.1512     1.0812     2.9877     1.4739     4.5875    10.8912 
   H  58    2.4059     1.5968     2.7470     0.8898     3.9399    10.1020 
   H  59    2.9878     1.4739     1.0812     3.1512     3.5808    10.5291 
   H  60    2.7471     0.8898     1.5967     2.4059     3.7193    10.5014 
   H  61    1.4739     2.9878     3.1512     1.0812     3.2059     8.7316 
   H  62    0.8898     2.7471     2.4059     1.5967     2.5507     8.6060 
   H  63   13.4663    16.9287    15.3494    15.2418    12.7457     5.7469 
   H  64   14.2629    17.7255    16.1386    16.0363    13.5338     6.5338 
   H  65    1.4156     4.8211     3.7773     3.3133     2.0295     6.5338 
   H  66    2.1829     5.6148     4.4486     4.0620     2.3450     5.7470 
   H  67   15.1524    18.6107    16.8700    17.0690    14.2646     7.3421 
   H  68   14.3570    17.8147    16.0737    16.2825    13.4680     6.5468 
   H  69    4.0130     0.6200     3.0526     2.6778     5.1928    11.8231 
   H  70    3.0526     2.6778     0.6201     4.0130     3.0081     9.9941 
   H  71    2.6778     3.0526     4.0130     0.6201     4.4092     9.6233 
   H  72   15.2879    18.7503    17.1611    17.0524    14.5556     7.5557 
   H  73   16.1284    19.5920    17.9738    17.9139    15.3663     8.3704 
   H  74   15.9076    19.3700    17.6710    17.7759    15.0632     8.1043 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.6458     0.0000 
   C  10    2.6458     1.0000     3.4641     0.0000 
   C  11    1.7320     3.4641     1.0000     4.3589     0.0000 
   C  12    3.4641     1.7320     4.3589     1.0000     5.1961     0.0000 
   C  13   10.3923     8.6602    11.2694     7.8102    12.1243     6.9282 
   C  14    2.6458     4.3590     1.7321     5.1962     1.0001     6.0828 
   C  15    4.3589     2.6457     5.1961     1.7320     6.0827     1.0000 
   C  16    3.4641     5.1962     2.6458     6.0828     1.7321     6.9282 
   C  17    5.1962     3.4641     6.0828     2.6458     6.9282     1.7321 
   C  18    4.3589     6.0828     3.4641     6.9282     2.6458     7.8102 
   C  19    9.5394     7.8102    10.3923     6.9282    11.2694     6.0828 
   C  20    6.0828     4.3589     6.9282     3.4641     7.8102     2.6458 
   C  21   11.2694     9.5393    12.1655     8.7177    12.9999     7.8102 
   C  22   10.9267     9.2010    11.7640     8.3023    12.6540     7.4785 
   C  23    9.9301     8.2060    10.8447     7.4210    11.6565     6.4863 
   C  24    5.1961     6.9282     4.3589     7.8102     3.4641     8.6602 
   C  25    6.9282     5.1961     7.8102     4.3589     8.6602     3.4641 
   C  26    6.0828     7.8103     5.1962     8.6603     4.3590     9.5394 
   C  27    7.8102     6.0827     8.6602     5.1961     9.5393     4.3589 
   C  28    6.9282     8.6603     6.0828     9.5394     5.1962    10.3923 
   H  29    1.0812     1.5968     1.4155     2.1829     2.4059     3.1512 
   H  30    1.5968     1.0812     2.1829     1.4155     3.1512     2.4059 
   H  31    0.6199     1.4156     1.5967     2.4060     2.1828     3.1022 
   H  32    0.6199     2.1829     1.0812     3.1512     1.4155     3.8917 
   H  33    2.1829     0.6199     3.1512     1.0812     3.8917     1.4155 
   H  34    1.4155     0.6200     2.4059     1.5968     3.1021     2.1829 
   H  35    1.5967     3.1512     0.6199     3.8917     1.0812     4.8281 
   H  36    1.0812     2.4060     0.6199     3.1022     1.5967     4.0507 
   H  37    2.4060     1.0812     3.1022     0.6199     4.0507     1.5967 
   H  38    3.1512     1.5967     3.8917     0.6199     4.8281     1.0812 
   H  39    1.4155     3.1022     1.0812     4.0507     0.6199     4.8210 
   H  40    2.1829     3.8918     1.5968     4.8282     0.6200     5.6148 
   H  41    3.8917     2.1828     4.8281     1.5967     5.6147     0.6199 
   H  42    3.1022     1.4155     4.0507     1.0812     4.8210     0.6199 
   H  43    3.1512     4.8282     2.1829     5.6148     1.5968     6.5338 
   H  44    2.4059     4.0507     1.4155     4.8210     1.0812     5.7469 
   H  45    4.0507     2.4059     4.8210     1.4155     5.7469     1.0812 
   H  46    4.8282     3.1512     5.6148     2.1829     6.5338     1.5968 
   H  47    3.1022     4.8211     2.4060     5.7470     1.4156     6.5469 
   H  48    3.8917     5.6148     3.1512     6.5338     2.1829     7.3421 
   H  49    5.6148     3.8917     6.5338     3.1512     7.3421     2.1829 
   H  50    4.8210     3.1021     5.7469     2.4059     6.5468     1.4155 
   H  51    4.8281     6.5338     3.8917     7.3421     3.1512     8.2505 
   H  52    4.0507     5.7470     3.1022     6.5469     2.4060     7.4597 
   H  53    9.1797     7.4597    10.0051     6.5469    10.9035     5.7470 
   H  54    9.9726     8.2505    10.8012     7.3421    11.6975     6.5338 
   H  55    5.7470     4.0507     6.5469     3.1022     7.4597     2.4060 
   H  56    6.5338     4.8281     7.3421     3.8917     8.2505     3.1512 
   H  57   11.6976     9.9726    12.6095     9.1781    13.4243     8.2506 
   H  58   10.9035     9.1796    11.8182     8.3923    12.6295     7.4597 
   H  59   11.4374     9.7178    12.2572     8.8025    13.1602     8.0037 
   H  60   11.3769     9.6465    12.2333     8.7693    13.1076     7.9170 
   H  61    9.5019     7.7886    10.4337     7.0439    11.2209     6.0861 
   H  62    9.4290     7.6995    10.3288     6.8876    11.1592     5.9716 
   H  63    4.8210     6.5469     4.0507     7.4597     3.1022     8.2753 
   H  64    5.6148     7.3422     4.8282     8.2506     3.8918     9.0712 
   H  65    7.3421     5.6147     8.2505     4.8281     9.0711     3.8917 
   H  66    6.5469     4.8210     7.4597     4.0507     8.2753     3.1022 
   H  67    6.5338     8.2506     5.6148     9.0712     4.8282     9.9726 
   H  68    5.7469     7.4597     4.8210     8.2753     4.0507     9.1796 
   H  69   12.6651    10.9336    13.5515    10.0957    14.3966     9.2024 
   H  70   10.9402     9.2527    11.7028     8.2950    12.6396     7.5855 
   H  71   10.3345     8.6530    11.2930     7.9800    12.0302     6.9964 
   H  72    6.6399     8.3675     5.8449     9.2744     4.9156    10.0966 
   H  73    7.4715     9.2024     6.6486    10.0957     5.7415    10.9336 
   H  74    7.2581     8.9864     6.3723     9.8364     5.5323    10.7158 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14   13.0000     0.0000 
   C  15    6.0828     6.9282     0.0000 
   C  16   13.8564     1.0000     7.8102     0.0000 
   C  17    5.1961     7.8103     1.0001     8.6603     0.0000 
   C  18   14.7309     1.7320     8.6602     1.0000     9.5394     0.0000 
   C  19    1.0000    12.1244     5.1962    13.0000     4.3589    13.8564 
   C  20    4.3589     8.6603     1.7321     9.5394     1.0000    10.3923 
   C  21    1.0000    13.8924     7.0000    14.7309     6.0827    15.6204 
   C  22    1.0000    13.4954     6.5724    14.3825     5.7616    15.2268 
   C  23    1.0000    12.5649     5.7275    13.3844     4.7753    14.2878 
   C  24   15.5884     2.6457     9.5393     1.7320    10.3923     1.0000 
   C  25    3.4641     9.5394     2.6458    10.3923     1.7320    11.2694 
   C  26   16.4621     3.4641    10.3923     2.6458    11.2695     1.7321 
   C  27    2.6458    10.3923     3.4641    11.2694     2.6457    12.1243 
   C  28   17.3205     4.3589    11.2694     3.4641    12.1244     2.6458 
   H  29    9.9726     3.1022     3.8917     4.0507     4.8282     4.8210 
   H  30    9.1796     3.8918     3.1021     4.8282     4.0507     5.6148 
   H  31   10.0051     3.1512     4.0507     3.8917     4.8211     4.8281 
   H  32   10.8012     2.4060     4.8281     3.1022     5.6148     4.0507 
   H  33    8.2753     4.8282     2.4059     5.6148     3.1022     6.5338 
   H  34    9.0712     4.0507     3.1512     4.8210     3.8918     5.7469 
   H  35   11.6975     1.4156     5.6147     2.4060     6.5338     3.1022 
   H  36   10.9035     2.1829     4.8210     3.1512     5.7470     3.8917 
   H  37    8.2505     4.8211     2.1828     5.7470     3.1512     6.5469 
   H  38    7.4597     5.6148     1.4155     6.5338     2.4060     7.3421 
   H  39   11.7354     1.5968     5.7469     2.1829     6.5469     3.1512 
   H  40   12.5319     1.0812     6.5338     1.4155     7.3422     2.4059 
   H  41    6.5469     6.5338     1.0812     7.3421     1.4156     8.2505 
   H  42    7.3421     5.7470     1.5967     6.5469     2.1829     7.4597 
   H  43   13.4243     0.6199     7.3421     1.0812     8.2506     1.4155 
   H  44   12.6295     0.6200     6.5468     1.5968     7.4597     2.1829 
   H  45    6.5338     6.5469     0.6199     7.4597     1.5968     8.2753 
   H  46    5.7469     7.3422     0.6200     8.2506     1.0812     9.0712 
   H  47   13.4663     1.0812     7.4597     0.6199     8.2754     1.5967 
   H  48   14.2628     1.5967     8.2505     0.6199     9.0712     1.0812 
   H  49    4.8210     8.2506     1.5968     9.0712     0.6199     9.9726 
   H  50    5.6148     7.4597     1.0812     8.2753     0.6200     9.1796 
   H  51   15.1523     2.1828     9.0711     1.5967     9.9726     0.6199 
   H  52   14.3570     1.4155     8.2753     1.0812     9.1797     0.6199 
   H  53    1.5967    11.7355     4.8211    12.6296     4.0507    13.4663 
   H  54    1.0812    12.5319     5.6148    13.4243     4.8281    14.2628 
   H  55    4.8281     8.2754     1.4156     9.1797     1.0812    10.0051 
   H  56    4.0507     9.0712     2.1829     9.9726     1.5967    10.8012 
   H  57    1.5968    14.3311     7.4738    15.1524     6.5338    16.0549 
   H  58    1.0812    13.5385     6.6942    14.3570     5.7469    15.2613 
   H  59    1.5968    13.9863     7.0786    14.8852     6.2993    15.7160 
   H  60    1.0813    13.9654     7.0373    14.8388     6.1888    15.6974 
   H  61    1.5968    12.1444     5.3846    12.9434     4.4066    13.8603 
   H  62    1.0812    12.0544     5.1785    12.8900     4.2470    13.7815 
   H  63   15.1973     2.4059     9.1796     1.4155    10.0051     1.0812 
   H  64   15.9941     3.1512     9.9726     2.1829    10.8013     1.5968 
   H  65    3.1022     9.9726     3.1512    10.8012     2.1828    11.6975 
   H  66    3.8917     9.1797     2.4060    10.0051     1.4155    10.9035 
   H  67   16.8812     3.8917    10.8012     3.1512    11.6976     2.1829 
   H  68   16.0855     3.1021    10.0050     2.4059    10.9035     1.4155 
   H  69    2.2901    15.2809     8.3705    16.1284     7.4715    17.0107 
   H  70    2.2901    13.4175     6.6132    14.3470     5.9553    15.1361 
   H  71    2.2901    12.9792     6.3840    13.7351     5.3872    14.6760 
   H  72   17.0190     4.1517    10.9973     3.1995    11.8266     2.5121 
   H  73   17.8601     4.9339    11.8230     4.0130    12.6651     3.2380 
   H  74   17.6387     4.6402    11.5684     3.8121    12.4460     2.9083 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.4641     0.0000 
   C  21    2.0000     5.2915     0.0000 
   C  22    1.4142     4.8439     1.4142     0.0000 
   C  23    1.4142     4.0664     1.4142     2.0000     0.0000 
   C  24   14.7309    11.2694    16.4620    16.1117    15.1132     0.0000 
   C  25    2.6458     1.0000     4.3589     4.0576     3.0880    12.1243 
   C  26   15.5885    12.1244    17.3493    16.9584    16.0129     1.0001 
   C  27    1.7321     1.7320     3.6055     3.1196     2.5036    12.9999 
   C  28   16.4621    13.0000    18.1934    17.8415    16.8428     1.7321 
   H  29    9.0712     5.6148    10.8911    10.4254     9.6029     5.7469 
   H  30    8.2753     4.8210    10.1019     9.6283     8.8219     6.5338 
   H  31    9.1797     5.7470    10.8598    10.5791     9.5019     5.6147 
   H  32    9.9726     6.5338    11.6568    11.3701    10.2982     4.8210 
   H  33    7.4597     4.0507     9.1277     8.8637     7.7715     7.3421 
   H  34    8.2506     4.8282     9.9248     9.6524     8.5677     6.5468 
   H  35   10.8012     7.3421    12.6094    12.1573    11.3077     4.0507 
   H  36   10.0051     6.5469    11.8182    11.3603    10.5221     4.8281 
   H  37    7.3421     3.8917     9.1780     8.6934     7.9099     7.4597 
   H  38    6.5469     3.1022     8.3923     7.8965     7.1372     8.2505 
   H  39   10.9035     7.4597    12.5918    12.2991    11.2326     3.8917 
   H  40   11.6976     8.2506    13.3889    13.0918    12.0293     3.1021 
   H  41    5.7470     2.4060     7.3957     7.1564     6.0424     9.0711 
   H  42    6.5338     3.1512     8.1927     7.9407     6.8379     8.2753 
   H  43   12.5319     9.0712    14.3310    13.8893    13.0197     2.4059 
   H  44   11.7354     8.2753    13.5384    13.0923    12.2311     3.1512 
   H  45    5.6148     2.1829     7.4737     6.9616     6.2385     9.1796 
   H  46    4.8210     1.4155     6.6941     6.1646     5.4819     9.9726 
   H  47   12.6296     9.1797    14.3239    14.0222    12.9638     2.1828 
   H  48   13.4243     9.9726    15.1209    14.8157    13.7605     1.4155 
   H  49    4.0507     1.0812     5.6637     5.4647     4.3154    10.8012 
   H  50    4.8282     1.5968     6.4607     6.2405     5.1097    10.0050 
   H  51   14.2628    10.8012    16.0548    15.6213    14.7363     1.0812 
   H  52   13.4663    10.0051    15.2613    14.8243    13.9459     1.5967 
   H  53    0.6199     3.1022     2.5912     1.7679     1.9933    14.3570 
   H  54    0.6199     3.8917     1.9884     0.9736     1.8412    15.1523 
   H  55    3.8917     0.6199     5.7857     5.2297     4.6119    10.9035 
   H  56    3.1022     0.6199     5.0192     4.4329     3.8942    11.6975 
   H  57    2.5913     5.7858     0.6200     1.9934     1.7680    16.8812 
   H  58    1.9884     5.0192     0.6199     1.8412     0.9736    16.0855 
   H  59    1.9935     5.3599     1.7680     0.6201     2.5913    16.6116 
   H  60    1.8413     5.3052     0.9736     0.6200     1.9884    16.5700 
   H  61    1.7680     3.7909     1.9934     2.5913     0.6200    14.6681 
   H  62    0.9736     3.4919     1.8412     1.9884     0.6199    14.6210 
   H  63   14.3570    10.9035    16.0559    15.7471    14.6951     0.6199 
   H  64   15.1524    11.6976    16.8530    16.5414    15.4919     0.6200 
   H  65    2.4060     1.5967     3.9317     3.8094     2.5952    12.5318 
   H  66    3.1512     1.0812     4.7287     4.5640     3.3853    11.7354 
   H  67   15.9941    12.5319    17.7803    17.3533    16.4563     1.5968 
   H  68   15.1973    11.7354    16.9861    16.5563    15.6644     1.0812 
   H  69    3.2380     6.6486     1.4158     2.1242     2.8243    17.8601 
   H  70    2.1242     4.9659     2.8243     1.4158     3.2380    16.0595 
   H  71    2.8243     4.8815     2.1242     3.2380     1.4158    15.4460 
   H  72   16.1778    12.7227    17.8765    17.5666    16.5138     1.5201 
   H  73   17.0107    13.5515    18.7244    18.3950    17.3663     2.2901 
   H  74   16.7645    13.3005    18.5255    18.1335    17.1878     2.1115 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26   13.0000     0.0000 
   C  27    1.0000    13.8564     0.0000 
   C  28   13.8564     1.0000    14.7309     0.0000 
   H  29    6.5338     6.5469     7.3421     7.4597     0.0000 
   H  30    5.7469     7.3422     6.5468     8.2506     0.7971     0.0000 
   H  31    6.5469     6.5338     7.4597     7.3421     1.4514     1.6888 
   H  32    7.3421     5.7470     8.2505     6.5469     1.6887     2.2063 
   H  33    4.8210     8.2506     5.7469     9.0712     2.2063     1.6887 
   H  34    5.6148     7.4597     6.5338     8.2753     1.6887     1.4514 
   H  35    8.2505     4.8211     9.0711     5.7470     1.7320     2.5291 
   H  36    7.4597     5.6148     8.2753     6.5338     0.9350     1.7321 
   H  37    4.8281     8.2754     5.6147     9.1797     1.7321     0.9350 
   H  38    4.0507     9.0712     4.8210     9.9726     2.5291     1.7320 
   H  39    8.2753     4.8282     9.1796     5.6148     2.3120     2.9752 
   H  40    9.0712     4.0507     9.9726     4.8210     2.9752     3.6918 
   H  41    3.1022     9.9726     4.0507    10.8012     3.6917     2.9752 
   H  42    3.8917     9.1797     4.8281    10.0051     2.9752     2.3120 
   H  43    9.9726     3.1022    10.8012     4.0507     3.4641     4.2612 
   H  44    9.1796     3.8918    10.0050     4.8282     2.6670     3.4641 
   H  45    3.1512    10.0051     3.8917    10.9035     3.4641     2.6670 
   H  46    2.4059    10.8013     3.1021    11.6976     4.2612     3.4641 
   H  47   10.0051     3.1512    10.9035     3.8917     3.8190     4.5665 
   H  48   10.8012     2.4060    11.6975     3.1022     4.5664     5.3282 
   H  49    1.4155    11.6976     2.4059    12.5319     5.3282     4.5664 
   H  50    2.1829    10.9035     3.1512    11.7354     4.5664     3.8189 
   H  51   11.6975     1.4156    12.5318     2.4060     5.1961     5.9932 
   H  52   10.9035     2.1829    11.7354     3.1512     4.3991     5.1962 
   H  53    2.4060    15.1974     1.4156    16.0856     8.6603     7.8632 
   H  54    3.1512    15.9941     2.1829    16.8812     9.4573     8.6602 
   H  55    1.5967    11.7355     2.1828    12.6296     5.1962     4.3991 
   H  56    1.0812    12.5319     1.4155    13.4243     5.9932     5.1961 
   H  57    4.8282    17.7804     4.1347    18.6107    11.3580    10.5736 
   H  58    4.0507    16.9862     3.4019    17.8147    10.5736     9.7913 
   H  59    4.6157    17.4463     3.6540    18.3392    10.9036    10.1069 
   H  60    4.4636    17.4295     3.5732    18.3015    10.9116    10.1154 
   H  61    2.7920    15.5799     2.3976    16.3944     9.2258     8.4548 
   H  62    2.5327    15.5098     1.8897    16.3523     9.0654     8.2794 
   H  63   11.7354     1.5968    12.6295     2.1829     5.4611     6.2332 
   H  64   12.5319     1.0812    13.4243     1.4155     6.2332     7.0108 
   H  65    0.6199    13.4243     1.0812    14.2628     7.0107     6.2331 
   H  66    0.6199    12.6296     1.5967    13.4663     6.2332     5.4611 
   H  67   13.4243     0.6199    14.2628     1.0812     6.9282     7.7253 
   H  68   12.6295     0.6200    13.4662     1.5968     6.1311     6.9282 
   H  69    5.7415    18.7410     4.9340    19.5920    12.2613    11.4689 
   H  70    4.4037    16.8576     3.4039    17.7759    10.3163     9.5260 
   H  71    3.8854    16.3802     3.5920    17.1612    10.1473     9.3955 
   H  72   13.5570     1.1766    14.4497     0.6200     7.2452     8.0265 
   H  73   14.3966     1.6199    15.2808     0.6200     8.0360     8.8238 
   H  74   14.1766     1.1766    15.0324     0.6200     7.7181     8.5141 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    1.7321     2.5291     0.0000 
   H  34    0.9350     1.7320     0.7971     0.0000 
   H  35    2.2062     1.6887     3.6917     2.9752     0.0000 
   H  36    1.6887     1.4514     2.9752     2.3120     0.7970     0.0000 
   H  37    2.3121     2.9752     1.4514     1.6888     3.4641     2.6671 
   H  38    2.9752     3.6917     1.6887     2.2063     4.2611     3.4641 
   H  39    1.7320     0.9350     3.4641     2.6670     1.4514     1.6887 
   H  40    2.5291     1.7321     4.2612     3.4641     1.6888     2.2063 
   H  41    3.4641     4.2611     1.7320     2.5291     5.3281     4.5664 
   H  42    2.6671     3.4641     0.9350     1.7321     4.5664     3.8190 
   H  43    3.6917     2.9752     5.3282     4.5664     1.7321     2.5291 
   H  44    2.9752     2.3120     4.5664     3.8189     0.9350     1.7320 
   H  45    3.8190     4.5664     2.3120     2.9752     5.1961     4.3991 
   H  46    4.5665     5.3282     2.9752     3.6918     5.9932     5.1962 
   H  47    3.4641     2.6671     5.1962     4.3991     2.3121     2.9752 
   H  48    4.2611     3.4641     5.9932     5.1961     2.9752     3.6917 
   H  49    5.1962     5.9932     3.4641     4.2612     7.0107     6.2332 
   H  50    4.3991     5.1961     2.6670     3.4641     6.2331     5.4611 
   H  51    5.3281     4.5664     7.0107     6.2331     3.4641     4.2611 
   H  52    4.5664     3.8190     6.2332     5.4611     2.6671     3.4641 
   H  53    8.8489     9.6360     7.1458     7.9280    10.3923     9.5953 
   H  54    9.6360    10.4246     7.9279     8.7128    11.1893    10.3923 
   H  55    5.4612     6.2332     3.8190     4.5665     6.9282     6.1312 
   H  56    6.2332     7.0107     4.5664     5.3282     7.7252     6.9282 
   H  57   11.2695    12.0658     9.5394    10.3355    13.0677    12.2802 
   H  58   10.4732    11.2694     8.7435     9.5394    12.2801    11.4939 
   H  59   11.1059    11.8937     9.3991    10.1835    12.6351    11.8383 
   H  60   11.0092    11.8035     9.2847    10.0780    12.6420    11.8457 
   H  61    9.0534     9.8476     7.3295     8.1224    10.9141    10.1354 
   H  62    9.0189     9.8159     7.2868     8.0839    10.7788     9.9896 
   H  63    5.1961     4.3991     6.9282     6.1311     3.8190     4.5664 
   H  64    5.9932     5.1962     7.7253     6.9282     4.5665     5.3282 
   H  65    6.9282     7.7252     5.1961     5.9932     8.7127     7.9279 
   H  66    6.1312     6.9282     4.3991     5.1962     7.9279     7.1458 
   H  67    7.0107     6.2332     8.7128     7.9279     5.1962     5.9932 
   H  68    6.2331     5.4611     7.9279     7.1457     4.3991     5.1961 
   H  69   12.2639    13.0608    10.5320    11.3290    13.9850    13.1915 
   H  70   10.6629    11.4349     9.0002     9.7623    12.0366    11.2445 
   H  71    9.8486    10.6332     8.1516     8.9309    11.8014    11.0373 
   H  72    7.0170     6.2200     8.7490     7.9519     5.5631     6.3338 
   H  73    7.8653     7.0685     9.5971     8.8001     6.3323     7.1146 
   H  74    7.7034     6.9141     9.4233     8.6312     5.9897     6.7849 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    3.8190     4.5664     0.0000 
   H  40    4.5665     5.3282     0.7971     0.0000 
   H  41    2.2062     1.6887     5.1961     5.9932     0.0000 
   H  42    1.6887     1.4514     4.3991     5.1962     0.7970     0.0000 
   H  43    5.1962     5.9932     2.2063     1.6887     7.0107     6.2332 
   H  44    4.3991     5.1961     1.6887     1.4514     6.2331     5.4611 
   H  45    1.7320     0.9350     5.4611     6.2332     1.4514     1.6887 
   H  46    2.5291     1.7321     6.2332     7.0108     1.6888     2.2063 
   H  47    5.4612     6.2332     1.7321     0.9350     6.9282     6.1312 
   H  48    6.2332     7.0107     2.5291     1.7320     7.7252     6.9282 
   H  49    3.6917     2.9752     6.9282     7.7253     1.7321     2.5291 
   H  50    2.9752     2.3120     6.1311     6.9282     0.9350     1.7320 
   H  51    6.9282     7.7252     3.6917     2.9752     8.7127     7.9279 
   H  52    6.1312     6.9282     2.9752     2.3120     7.9279     7.1458 
   H  53    6.9282     6.1312    10.5613    11.3514     5.4612     6.2332 
   H  54    7.7252     6.9282    11.3513    12.1423     6.2332     7.0107 
   H  55    3.4641     2.6671     7.1458     7.9280     2.3121     2.9752 
   H  56    4.2611     3.4641     7.9279     8.7128     2.9752     3.6917 
   H  57    9.6562     8.8771    13.0000    13.7966     7.8103     8.6058 
   H  58    8.8770     8.1013    12.2035    13.0000     7.0150     7.8102 
   H  59    9.1723     8.3757    12.8194    13.6095     7.7037     8.4820 
   H  60    9.1817     8.3861    12.7357    13.5308     7.5636     8.3550 
   H  61    7.5572     6.8001    10.7799    11.5750     5.6107     6.4007 
   H  62    7.3605     6.5808    10.7509    11.5480     5.5548     6.3518 
   H  63    7.1458     7.9279     3.4641     2.6670     8.6602     7.8632 
   H  64    7.9280     8.7128     4.2612     3.4641     9.4573     8.6603 
   H  65    5.3281     4.5664     8.6602     9.4573     3.4641     4.2611 
   H  66    4.5664     3.8190     7.8632     8.6603     2.6671     3.4641 
   H  67    8.6603     9.4573     5.3282     4.5664    10.4246     9.6360 
   H  68    7.8632     8.6602     4.5664     3.8189     9.6359     8.8488 
   H  69   10.5403     9.7497    13.9958    14.7928     8.8002     9.5971 
   H  70    8.6006     7.8136    12.3446    13.1230     7.3696     8.1147 
   H  71    8.5241     7.7929    11.5559    12.3440     6.4733     7.2424 
   H  72    8.9465     9.7329     5.2851     4.4880    10.4810     9.6840 
   H  73    9.7497    10.5403     6.1338     5.3370    11.3289    10.5320 
   H  74    9.4480    10.2442     5.9908     5.2069    11.1468    10.3534 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    6.9282     6.1311     0.0000 
   H  46    7.7253     6.9282     0.7971     0.0000 
   H  47    1.4514     1.6888     7.1458     7.9280     0.0000 
   H  48    1.6887     2.2063     7.9279     8.7128     0.7970     0.0000 
   H  49    8.7128     7.9279     2.2063     1.6887     8.6603     9.4573 
   H  50    7.9279     7.1457     1.6887     1.4514     7.8632     8.6602 
   H  51    1.7320     2.5291     8.6602     9.4573     2.2062     1.6887 
   H  52    0.9350     1.7321     7.8632     8.6603     1.6887     1.4514 
   H  53   12.1244    11.3273     5.1962     4.3991    12.2793    13.0711 
   H  54   12.9214    12.1243     5.9932     5.1961    13.0711    13.8634 
   H  55    8.6603     7.8632     1.7321     0.9350     8.8489     9.6360 
   H  56    9.4573     8.6602     2.5291     1.7320     9.6360    10.4246 
   H  57   14.7827    13.9929     7.9676     7.1973    14.7310    15.5276 
   H  58   13.9929    13.2041     7.1973     6.4337    13.9344    14.7309 
   H  59   14.3668    13.5699     7.4413     6.6449    14.5373    15.3289 
   H  60   14.3729    13.5763     7.4530     6.6580    14.4636    15.2590 
   H  61   12.6144    11.8308     5.9253     5.1961    12.5080    13.3035 
   H  62   12.4975    11.7061     5.6723     4.9056    12.4830    13.2800 
   H  63    2.3120     2.9752     8.8488     9.6360     1.7320     0.9350 
   H  64    2.9752     3.6918     9.6360    10.4247     2.5291     1.7321 
   H  65   10.4246     9.6359     3.6917     2.9752    10.3923    11.1893 
   H  66    9.6360     8.8488     2.9752     2.3120     9.5953    10.3923 
   H  67    3.4641     4.2612    10.3923    11.1894     3.6917     2.9752 
   H  68    2.6670     3.4641     9.5952    10.3923     2.9752     2.3120 
   H  69   15.7105    14.9162     8.8238     8.0360    15.7278    16.5247 
   H  70   13.7599    12.9665     6.8933     6.1122    14.0387    14.8211 
   H  71   13.4752    12.7030     6.9537     6.2597    13.2697    14.0598 
   H  72    3.9245     4.6702    10.6576    11.4472     3.5531     2.7563 
   H  73    4.6496     5.4201    11.4689    12.2613     4.4026     3.6063 
   H  74    4.2642     5.0577    11.1784    11.9749     4.2935     3.5240 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51   10.4246     9.6359     0.0000 
   H  52    9.6360     8.8488     0.7970     0.0000 
   H  53    3.8190     4.5665    13.8564    13.0594     0.0000 
   H  54    4.5664     5.3282    14.6534    13.8564     0.7970     0.0000 
   H  55    1.4514     1.6888    10.3923     9.5953     3.4641     4.2611 
   H  56    1.6887     2.2063    11.1893    10.3923     2.6671     3.4641 
   H  57    6.0828     6.8775    16.5011    15.7100     3.1934     2.6080 
   H  58    5.2888     6.0828    15.7099    14.9194     2.6080     2.1624 
   H  59    6.0290     6.7961    16.0985    15.3016     2.2582     1.4713 
   H  60    5.8490     6.6369    16.1039    15.3073     2.2963     1.5291 
   H  61    3.9034     4.6868    14.3222    13.5356     2.2581     2.2963 
   H  62    3.8227     4.6198    14.2193    13.4267     1.4712     1.5290 
   H  63   10.3923     9.5952     1.4514     1.6887    14.0007    14.7936 
   H  64   11.1894    10.3923     1.6888     2.2063    14.7937    15.5871 
   H  65    1.7320     2.5291    12.1422    11.3513     2.3121     2.9752 
   H  66    0.9350     1.7321    11.3513    10.5613     2.9752     3.6917 
   H  67   12.1423    11.3513     1.7321     2.5291    15.5885    16.3855 
   H  68   11.3513    10.5612     0.9350     1.7320    14.7914    15.5884 
   H  69    7.0685     7.8654    17.4373    16.6426     3.7599     3.0231 
   H  70    5.7980     6.5111    15.4851    14.6910     2.0381     1.5097 
   H  71    4.8329     5.5809    15.1620    14.3844     3.3814     3.2477 
   H  72   12.2131    11.4160     2.4199     3.0828    15.8184    16.6119 
   H  73   13.0608    12.2638     3.0231     3.7599    16.6426    17.4373 
   H  74   12.8727    12.0783     2.5475     3.3355    16.3719    17.1686 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    6.3024     5.5500     0.0000 
   H  58    5.5499     4.8118     0.7971     0.0000 
   H  59    5.7110     4.9151     2.2581     2.2963     0.0000 
   H  60    5.7261     4.9328     1.4712     1.5291     0.7971     0.0000 
   H  61    4.3710     3.7091     2.2582     1.4712     3.1936     2.6081 
   H  62    4.0213     3.2898     2.2963     1.5290     2.6081     2.1625 
   H  63   10.5613    11.3513    16.4621    15.6654    16.2582    16.1923 
   H  64   11.3514    12.1423    17.2588    16.4621    17.0510    16.9882 
   H  65    2.2062     1.6887     4.3590     3.5683     4.3991     4.1490 
   H  66    1.6887     1.4514     5.1515     4.3589     5.1408     4.9285 
   H  67   12.1244    12.9214    18.2222    17.4299    17.8304    17.8352 
   H  68   11.3273    12.1243    17.4299    16.6380    17.0334    17.0385 
   H  69    7.1146     6.3323     1.2045     1.9203     2.0381     1.5096 
   H  70    5.2021     4.4346     3.3814     3.2477     1.2046     1.9203 
   H  71    5.4815     4.8620     2.0382     1.5097     3.7600     3.0232 
   H  72   12.3746    13.1660    18.2803    17.4835    18.0755    18.0135 
   H  73   13.1915    13.9850    19.1336    18.3370    18.8981    18.8484 
   H  74   12.9093    13.7059    18.9555    18.1610    18.6197    18.6056 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63   14.2369    14.2150     0.0000 
   H  64   15.0329    15.0121     0.7971     0.0000 
   H  65    2.2349     2.0907    12.1243    12.9214     0.0000 
   H  66    2.9937     2.8877    11.3273    12.1244     0.7970     0.0000 
   H  67   16.0353    15.9435     2.2063     1.6887    13.8634    13.0711 
   H  68   15.2464    15.1498     1.6887     1.4514    13.0710    12.2792 
   H  69    3.3814     3.2477    17.4597    18.2567     5.3371     6.1338 
   H  70    3.7600     3.0231    15.7409    16.5264     4.3501     4.9940 
   H  71    1.2045     1.9203    14.9877    15.7793     3.2882     3.9799 
   H  72   16.0521    16.0358     1.8217     1.0254    13.9450    13.1480 
   H  73   16.9095    16.8832     2.6726     1.8777    14.7927    13.9958 
   H  74   16.7527    16.6859     2.6420     1.9300    14.6000    13.8050 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.7971     0.0000 
   H  69   19.1651    18.3699     0.0000 
   H  70   17.2117    16.4170     3.2387     0.0000 
   H  71   16.8580    16.0766     3.2387     4.5802     0.0000 
   H  72    1.5200     1.7880    19.2808    17.5463    16.7901     0.0000 
   H  73    1.6309     2.2128    20.1264    18.3495    17.6564     0.8768 
   H  74    0.8924     1.6344    19.9175    18.0239    17.5463     1.2399 

              H  73      H  74
              ----------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4638339557
   O   2   -0.3941910810
   O   3   -0.3941910810
   O   4   -0.3941910810
   O   5   -0.2508531554
   C   6   -0.0530569051
   C   7   -0.0530569051
   C   8   -0.0530569051
   C   9   -0.0530569051
   C  10   -0.0530569046
   C  11   -0.0530569051
   C  12   -0.0530567752
   C  13    0.0738468605
   C  14   -0.0530569055
   C  15   -0.0530448903
   C  16   -0.0530570158
   C  17   -0.0525588264
   C  18   -0.0530653781
   C  19    0.1043654325
   C  20   -0.0429806395
   C  21    0.0571685686
   C  22    0.0571685686
   C  23    0.0571685686
   C  24   -0.0533058792
   C  25    0.0449391575
   C  26   -0.0559109602
   C  27    0.3070941530
   C  28   -0.0652762791
   H  29    0.0265284525
   H  30    0.0265284525
   H  31    0.0265284525
   H  32    0.0265284525
   H  33    0.0265284525
   H  34    0.0265284525
   H  35    0.0265284525
   H  36    0.0265284525
   H  37    0.0265284525
   H  38    0.0265284525
   H  39    0.0265284525
   H  40    0.0265284525
   H  41    0.0265284530
   H  42    0.0265284530
   H  43    0.0265284525
   H  44    0.0265284525
   H  45    0.0265285775
   H  46    0.0265285775
   H  47    0.0265284521
   H  48    0.0265284521
   H  49    0.0265402835
   H  50    0.0265402835
   H  51    0.0265283458
   H  52    0.0265283458
   H  53    0.0705195015
   H  54    0.0705195015
   H  55    0.0270402548
   H  56    0.0270402548
   H  57    0.0565123314
   H  58    0.0565123314
   H  59    0.0565123314
   H  60    0.0565123314
   H  61    0.0565123314
   H  62    0.0565123314
   H  63    0.0265200490
   H  64    0.0265200490
   H  65    0.0377457573
   H  66    0.0377457573
   H  67    0.0262646413
   H  68    0.0262646413
   H  69    0.2094235106
   H  70    0.2094235106
   H  71    0.2094235106
   H  72    0.0229775121
   H  73    0.0229775121
   H  74    0.0229775121


BOND ANGLES
  19    1   27   C3   O3   C2    120.001
  21    2   69   C3   O3   HO    120.000
  22    3   70   C3   O3   HO    120.002
  23    4   71   C3   O3   HO    120.002
   7    6    8   C3   C3   C3    120.001
   7    6   29   C3   C3   HC     80.000
   7    6   30   C3   C3   HC    160.009
   8    6   29   C3   C3   HC    159.999
   8    6   30   C3   C3   HC     79.990
  29    6   30   HC   C3   HC     80.009
   6    7    9   C3   C3   C3    119.999
   6    7   31   C3   C3   HC     80.000
   6    7   32   C3   C3   HC    160.002
   9    7   31   C3   C3   HC    160.002
   9    7   32   C3   C3   HC     80.000
  31    7   32   HC   C3   HC     80.002
   6    8   10   C3   C3   C3    120.001
   6    8   33   C3   C3   HC    159.999
   6    8   34   C3   C3   HC     79.990
  10    8   33   C3   C3   HC     80.000
  10    8   34   C3   C3   HC    160.009
  33    8   34   HC   C3   HC     80.009
   7    9   11   C3   C3   C3    119.999
   7    9   35   C3   C3   HC    160.002
   7    9   36   C3   C3   HC     80.000
  11    9   35   C3   C3   HC     80.000
  11    9   36   C3   C3   HC    160.002
  35    9   36   HC   C3   HC     80.002
   8   10   12   C3   C3   C3    119.999
   8   10   37   C3   C3   HC     80.000
   8   10   38   C3   C3   HC    160.002
  12   10   37   C3   C3   HC    160.002
  12   10   38   C3   C3   HC     80.000
  37   10   38   HC   C3   HC     80.002
   9   11   14   C3   C3   C3    120.001
   9   11   39   C3   C3   HC     80.000
   9   11   40   C3   C3   HC    160.009
  14   11   39   C3   C3   HC    159.999
  14   11   40   C3   C3   HC     79.990
  39   11   40   HC   C3   HC     80.009
  10   12   15   C3   C3   C3    119.999
  10   12   41   C3   C3   HC    160.002
  10   12   42   C3   C3   HC     80.000
  15   12   41   C3   C3   HC     80.000
  15   12   42   C3   C3   HC    160.002
  41   12   42   HC   C3   HC     80.002
  19   13   21   C3   C3   C3    179.974
  19   13   22   C3   C3   C3     90.000
  19   13   23   C3   C3   C3     90.000
  21   13   22   C3   C3   C3     90.000
  21   13   23   C3   C3   C3     90.000
  22   13   23   C3   C3   C3    179.974
  11   14   16   C3   C3   C3    120.001
  11   14   43   C3   C3   HC    159.999
  11   14   44   C3   C3   HC     79.990
  16   14   43   C3   C3   HC     80.000
  16   14   44   C3   C3   HC    160.009
  43   14   44   HC   C3   HC     80.009
  12   15   17   C3   C3   C3    120.001
  12   15   45   C3   C3   HC     80.000
  12   15   46   C3   C3   HC    160.009
  17   15   45   C3   C3   HC    159.999
  17   15   46   C3   C3   HC     79.990
  45   15   46   HC   C3   HC     80.009
  14   16   18   C3   C3   C3    119.999
  14   16   47   C3   C3   HC     80.000
  14   16   48   C3   C3   HC    160.002
  18   16   47   C3   C3   HC    160.002
  18   16   48   C3   C3   HC     80.000
  47   16   48   HC   C3   HC     80.002
  15   17   20   C3   C3   C3    120.001
  15   17   49   C3   C3   HC    159.999
  15   17   50   C3   C3   HC     79.990
  20   17   49   C3   C3   HC     80.000
  20   17   50   C3   C3   HC    160.009
  49   17   50   HC   C3   HC     80.009
  16   18   24   C3   C3   C3    119.999
  16   18   51   C3   C3   HC    160.002
  16   18   52   C3   C3   HC     80.000
  24   18   51   C3   C3   HC     80.000
  24   18   52   C3   C3   HC    160.002
  51   18   52   HC   C3   HC     80.002
   1   19   13   O3   C3   C3    119.999
   1   19   53   O3   C3   HC     80.000
   1   19   54   O3   C3   HC    160.002
  13   19   53   C3   C3   HC    160.002
  13   19   54   C3   C3   HC     80.000
  53   19   54   HC   C3   HC     80.002
  17   20   25   C3   C3   C3    119.999
  17   20   55   C3   C3   HC     80.000
  17   20   56   C3   C3   HC    160.002
  25   20   55   C3   C3   HC    160.002
  25   20   56   C3   C3   HC     80.000
  55   20   56   HC   C3   HC     80.002
   2   21   13   O3   C3   C3    120.001
   2   21   57   O3   C3   HC     79.990
   2   21   58   O3   C3   HC    159.999
  13   21   57   C3   C3   HC    160.009
  13   21   58   C3   C3   HC     80.000
  57   21   58   HC   C3   HC     80.009
   3   22   13   O3   C3   C3    119.999
   3   22   59   O3   C3   HC     79.999
   3   22   60   O3   C3   HC    159.996
  13   22   59   C3   C3   HC    160.003
  13   22   60   C3   C3   HC     80.006
  59   22   60   HC   C3   HC     79.997
   4   23   13   O3   C3   C3    119.999
   4   23   61   O3   C3   HC     79.993
   4   23   62   O3   C3   HC    160.002
  13   23   61   C3   C3   HC    160.009
  13   23   62   C3   C3   HC     80.000
  61   23   62   HC   C3   HC     80.009
  18   24   26   C3   C3   C3    120.001
  18   24   63   C3   C3   HC     80.000
  18   24   64   C3   C3   HC    160.009
  26   24   63   C3   C3   HC    159.999
  26   24   64   C3   C3   HC     79.990
  63   24   64   HC   C3   HC     80.009
  20   25   27   C3   C3   C2    119.999
  20   25   65   C3   C3   HC    160.002
  20   25   66   C3   C3   HC     80.000
  27   25   65   C2   C3   HC     80.000
  27   25   66   C2   C3   HC    160.002
  65   25   66   HC   C3   HC     80.002
  24   26   28   C3   C3   C3    120.001
  24   26   67   C3   C3   HC    159.999
  24   26   68   C3   C3   HC     79.990
  28   26   67   C3   C3   HC     80.000
  28   26   68   C3   C3   HC    160.009
  67   26   68   HC   C3   HC     80.009
   1   27    5   O3   C2   O2    119.998
   1   27   25   O3   C2   C3    120.001
   5   27   25   O2   C2   C3    120.001
  26   28   72   C3   C3   HC     89.999
  26   28   73   C3   C3   HC    179.974
  26   28   74   C3   C3   HC     90.001
  72   28   73   HC   C3   HC     90.000
  72   28   74   HC   C3   HC    179.974
  73   28   74   HC   C3   HC     90.000


TORSION ANGLES
  27    1   19   13    179.974
  27    1   19   53      0.026
  27    1   19   54      0.026
  19    1   27    5      0.026
  19    1   27   25    179.974
  69    2   21   13    179.974
  69    2   21   57      0.026
  69    2   21   58      0.026
  70    3   22   13    179.974
  70    3   22   59      0.026
  70    3   22   60      0.026
  71    4   23   13    179.974
  71    4   23   61      0.026
  71    4   23   62      0.026
   8    6    7    9    179.974
   8    6    7   31      0.026
   8    6    7   32      0.026
  29    6    7    9      0.026
  29    6    7   31    179.974
  29    6    7   32    179.974
  30    6    7    9      0.026
  30    6    7   31    179.974
  30    6    7   32    179.974
   7    6    8   10    179.974
   7    6    8   33      0.026
   7    6    8   34      0.026
  29    6    8   10      0.026
  29    6    8   33    179.974
  29    6    8   34    179.974
  30    6    8   10      0.026
  30    6    8   33    179.974
  30    6    8   34    179.974
   6    7    9   11    179.974
   6    7    9   35      0.026
   6    7    9   36      0.026
  31    7    9   11      0.026
  31    7    9   35    179.974
  31    7    9   36    179.974
  32    7    9   11      0.026
  32    7    9   35    179.974
  32    7    9   36    179.974
   6    8   10   12    179.974
   6    8   10   37      0.026
   6    8   10   38      0.026
  33    8   10   12      0.026
  33    8   10   37    179.974
  33    8   10   38    179.974
  34    8   10   12      0.026
  34    8   10   37    179.974
  34    8   10   38    179.974
   7    9   11   14    179.974
   7    9   11   39      0.026
   7    9   11   40      0.026
  35    9   11   14      0.026
  35    9   11   39    179.974
  35    9   11   40    179.974
  36    9   11   14      0.026
  36    9   11   39    179.974
  36    9   11   40    179.974
   8   10   12   15    179.974
   8   10   12   41      0.026
   8   10   12   42      0.026
  37   10   12   15      0.026
  37   10   12   41    179.974
  37   10   12   42    179.974
  38   10   12   15      0.026
  38   10   12   41    179.974
  38   10   12   42    179.974
   9   11   14   16    179.974
   9   11   14   43      0.026
   9   11   14   44      0.026
  39   11   14   16      0.026
  39   11   14   43    179.974
  39   11   14   44    179.974
  40   11   14   16      0.026
  40   11   14   43    179.974
  40   11   14   44    179.974
  10   12   15   17    179.974
  10   12   15   45      0.026
  10   12   15   46      0.026
  41   12   15   17      0.026
  41   12   15   45    179.974
  41   12   15   46    179.974
  42   12   15   17      0.026
  42   12   15   45    179.974
  42   12   15   46    179.974
  21   13   19    1    179.974
  21   13   19   53      0.026
  21   13   19   54      0.026
  22   13   19    1    179.974
  22   13   19   53      0.026
  22   13   19   54      0.026
  23   13   19    1      0.026
  23   13   19   53    179.974
  23   13   19   54    179.974
  19   13   21    2      0.026
  19   13   21   57    179.974
  19   13   21   58    179.974
  22   13   21    2      0.026
  22   13   21   57    179.974
  22   13   21   58    179.974
  23   13   21    2    179.974
  23   13   21   57      0.026
  23   13   21   58      0.026
  19   13   22    3      0.026
  19   13   22   59    179.974
  19   13   22   60    179.974
  21   13   22    3    179.974
  21   13   22   59      0.026
  21   13   22   60      0.026
  23   13   22    3    180.000
  23   13   22   59    180.000
  23   13   22   60    180.000
  19   13   23    4    179.974
  19   13   23   61      0.026
  19   13   23   62      0.026
  21   13   23    4      0.026
  21   13   23   61    179.974
  21   13   23   62    179.974
  22   13   23    4    180.000
  22   13   23   61    180.000
  22   13   23   62    180.000
  11   14   16   18    179.974
  11   14   16   47      0.026
  11   14   16   48      0.026
  43   14   16   18      0.026
  43   14   16   47    179.974
  43   14   16   48    179.974
  44   14   16   18      0.026
  44   14   16   47    179.974
  44   14   16   48    179.974
  12   15   17   20    179.974
  12   15   17   49      0.026
  12   15   17   50      0.026
  45   15   17   20      0.026
  45   15   17   49    179.974
  45   15   17   50    179.974
  46   15   17   20      0.026
  46   15   17   49    179.974
  46   15   17   50    179.974
  14   16   18   24    179.974
  14   16   18   51      0.026
  14   16   18   52      0.026
  47   16   18   24      0.026
  47   16   18   51    179.974
  47   16   18   52    179.974
  48   16   18   24      0.026
  48   16   18   51    179.974
  48   16   18   52    179.974
  15   17   20   25    179.974
  15   17   20   55      0.026
  15   17   20   56      0.026
  49   17   20   25      0.026
  49   17   20   55    179.974
  49   17   20   56    179.974
  50   17   20   25      0.026
  50   17   20   55    179.974
  50   17   20   56    179.974
  16   18   24   26    179.974
  16   18   24   63      0.026
  16   18   24   64      0.026
  51   18   24   26      0.026
  51   18   24   63    179.974
  51   18   24   64    179.974
  52   18   24   26      0.026
  52   18   24   63    179.974
  52   18   24   64    179.974
  17   20   25   27    179.974
  17   20   25   65      0.026
  17   20   25   66      0.026
  55   20   25   27      0.026
  55   20   25   65    179.974
  55   20   25   66    179.974
  56   20   25   27      0.026
  56   20   25   65    179.974
  56   20   25   66    179.974
  18   24   26   28    179.974
  18   24   26   67      0.026
  18   24   26   68      0.026
  63   24   26   28      0.026
  63   24   26   67    179.974
  63   24   26   68    179.974
  64   24   26   28      0.026
  64   24   26   67    179.974
  64   24   26   68    179.974
  20   25   27    1    179.974
  20   25   27    5      0.026
  65   25   27    1      0.026
  65   25   27    5    179.974
  66   25   27    1      0.026
  66   25   27    5    179.974
  24   26   28   72      0.026
  24   26   28   73      0.026
  24   26   28   74    179.974
  67   26   28   72    179.974
  67   26   28   73    179.974
  67   26   28   74      0.026
  68   26   28   72    179.974
  68   26   28   73    179.974
  68   26   28   74      0.026