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Octadecanedioic acid
Octadecanedioic acid ID: API-42673
CAS:871-70-5
Supplier:APIchem

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SMILES:OC(=O)CCCCCCCCCCCCCCCCC(=O)O	ChemMol.com
FORMULA: C18H34O4
MASS: 314.4602
EXACT MASS: 314.2457096
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2   16.4621     0.0000 
   O   3    1.7320    15.6205     0.0000 
   O   4   15.6204     1.7321    14.9332     0.0000 
   C   5    8.6602     7.8103     7.9372     7.0000     0.0000 
   C   6    7.8102     8.6603     7.0000     7.9372     1.0000     0.0000 
   C   7    9.5394     6.9282     8.7178     6.2449     1.0001     1.7321 
   C   8    6.9282     9.5394     6.2450     8.7177     1.7320     1.0000 
   C   9   10.3923     6.0828     9.6437     5.2915     1.7321     2.6458 
   C  10    6.0828    10.3923     5.2915     9.6436     2.6457     1.7320 
   C  11   11.2694     5.1962    10.4403     4.5826     2.6458     3.4641 
   C  12    5.1961    11.2695     4.5826    10.4403     3.4641     2.6458 
   C  13   12.1243     4.3590    11.3578     3.6055     3.4641     4.3589 
   C  14    4.3589    12.1244     3.6055    11.3578     4.3589     3.4641 
   C  15    3.4641    13.0000     3.0000    12.1655     5.1961     4.3589 
   C  16   13.0000     3.4641    12.1656     2.9999     4.3590     5.1962 
   C  17   13.8564     2.6458    13.0767     2.0000     5.1962     6.0828 
   C  18    2.6458    13.8564     2.0000    13.0766     6.0827     5.1961 
   C  19   14.7309     1.7321    13.8924     1.7320     6.0828     6.9282 
   C  20    1.7320    14.7310     1.7320    13.8924     6.9282     6.0828 
   C  21   15.5884     1.0001    14.7986     1.0000     6.9282     7.8102 
   C  22    1.0000    15.5885     1.0000    14.7986     7.8102     6.9282 
   H  23    9.0712     7.4597     8.4275     6.5507     0.6200     1.5968 
   H  24    8.2753     8.2506     7.6548     7.3455     0.6199     1.0812 
   H  25    7.4597     9.0712     6.5508     8.4274     1.5967     0.6199 
   H  26    8.2505     8.2754     7.3455     7.6548     1.0812     0.6199 
   H  27    7.3421     9.1797     6.7558     8.2784     1.4155     1.0812 
   H  28    6.5469     9.9726     5.9981     9.0739     2.1828     1.5967 
   H  29    9.1796     7.3422     8.2784     6.7558     1.0812     1.4155 
   H  30    9.9726     6.5469     9.0740     5.9980     1.5968     2.1829 
   H  31   10.8012     5.7470    10.1194     4.8263     2.1829     3.1512 
   H  32   10.0051     6.5338     9.3390     5.6192     1.4156     2.4060 
   H  33    5.7469    10.8013     4.8263    10.1194     3.1512     2.1829 
   H  34    6.5338    10.0051     5.6193     9.3389     2.4059     1.4155 
   H  35   10.9035     5.6148    10.0076     5.1244     2.4060     3.1022 
   H  36   11.6975     4.8211    10.8036     4.3997     3.1512     3.8917 
   H  37    5.6148    10.9035     5.1245    10.0075     3.1021     2.4059 
   H  38    4.8210    11.6976     4.3997    10.8036     3.8917     3.1512 
   H  39    4.0507    12.5319     3.1102    11.8229     4.8281     3.8917 
   H  40    4.8281    11.7355     3.8981    11.0379     4.0507     3.1022 
   H  41   12.5319     4.0507    11.8230     3.1101     3.8918     4.8282 
   H  42   11.7354     4.8282    11.0379     3.8981     3.1022     4.0507 
   H  43   12.6295     3.8918    11.7376     3.5888     4.0507     4.8210 
   H  44   13.4243     3.1022    12.5339     2.9560     4.8282     5.6148 
   H  45    3.8917    12.6296     3.5888    11.7376     4.8210     4.0507 
   H  46    3.1022    13.4243     2.9561    12.5338     5.6147     4.8281 
   H  47   14.2628     2.4060    13.5338     1.4332     5.6148     6.5338 
   H  48   13.4663     3.1512    12.7458     2.1943     4.8211     5.7470 
   H  49    2.4059    14.2629     1.4332    13.5338     6.5338     5.6148 
   H  50    3.1512    13.4663     2.1944    12.7457     5.7469     4.8210 
   H  51   14.3570     2.1829    13.4681     2.3450     5.7470     6.5469 
   H  52   15.1523     1.4156    14.2646     2.0295     6.5338     7.3421 
   H  53    2.1829    14.3570     2.3451    13.4680     6.5468     5.7469 
   H  54    1.4155    15.1524     2.0295    14.2646     7.3421     6.5338 
   H  55    0.6201    16.9926     1.8397    16.1785     9.2024     8.3334 
   H  56   16.9925     0.6200    16.1785     1.8397     8.3334     9.2024 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    3.4641     1.0000     4.3589     0.0000 
   C  11    1.7320     4.3589     1.0000     5.1961     0.0000 
   C  12    4.3590     1.7321     5.1962     1.0001     6.0828     0.0000 
   C  13    2.6457     5.1961     1.7320     6.0827     1.0000     6.9282 
   C  14    5.1962     2.6458     6.0828     1.7321     6.9282     1.0000 
   C  15    6.0828     3.4641     6.9282     2.6458     7.8102     1.7320 
   C  16    3.4641     6.0828     2.6458     6.9282     1.7321     7.8103 
   C  17    4.3589     6.9282     3.4641     7.8102     2.6458     8.6603 
   C  18    6.9282     4.3589     7.8102     3.4641     8.6602     2.6457 
   C  19    5.1961     7.8102     4.3589     8.6602     3.4641     9.5394 
   C  20    7.8103     5.1962     8.6603     4.3590     9.5394     3.4641 
   C  21    6.0827     8.6602     5.1961     9.5393     4.3589    10.3923 
   C  22    8.6603     6.0828     9.5394     5.1962    10.3923     4.3589 
   H  23    1.0812     2.1829     1.4155     3.1512     2.4059     3.8918 
   H  24    1.5968     1.4155     2.1829     2.4059     3.1512     3.1022 
   H  25    2.1829     1.0812     3.1512     1.4155     3.8917     2.4060 
   H  26    1.4156     1.5967     2.4060     2.1828     3.1022     3.1512 
   H  27    2.4060     0.6199     3.1022     1.5967     4.0507     2.1829 
   H  28    3.1512     0.6199     3.8917     1.0812     4.8281     1.4156 
   H  29    0.6200     2.4059     1.5968     3.1021     2.1829     4.0507 
   H  30    0.6199     3.1512     1.0812     3.8917     1.4155     4.8282 
   H  31    1.5967     3.8917     0.6199     4.8281     1.0812     5.6148 
   H  32    1.0812     3.1022     0.6199     4.0507     1.5967     4.8211 
   H  33    3.8918     1.5968     4.8282     0.6200     5.6148     1.0812 
   H  34    3.1022     1.0812     4.0507     0.6199     4.8210     1.5968 
   H  35    1.4155     4.0507     1.0812     4.8210     0.6199     5.7470 
   H  36    2.1828     4.8281     1.5967     5.6147     0.6199     6.5338 
   H  37    4.0507     1.4155     4.8210     1.0812     5.7469     0.6200 
   H  38    4.8282     2.1829     5.6148     1.5968     6.5338     0.6199 
   H  39    5.6148     3.1512     6.5338     2.1829     7.3421     1.5967 
   H  40    4.8211     2.4060     5.7470     1.4156     6.5469     1.0812 
   H  41    3.1512     5.6148     2.1829     6.5338     1.5968     7.3422 
   H  42    2.4059     4.8210     1.4155     5.7469     1.0812     6.5469 
   H  43    3.1021     5.7469     2.4059     6.5468     1.4155     7.4597 
   H  44    3.8917     6.5338     3.1512     7.3421     2.1829     8.2506 
   H  45    5.7470     3.1022     6.5469     2.4060     7.4597     1.4155 
   H  46    6.5338     3.8917     7.3421     3.1512     8.2505     2.1828 
   H  47    4.8281     7.3421     3.8917     8.2505     3.1512     9.0712 
   H  48    4.0507     6.5469     3.1022     7.4597     2.4060     8.2754 
   H  49    7.3422     4.8282     8.2506     3.8918     9.0712     3.1512 
   H  50    6.5469     4.0507     7.4597     3.1022     8.2753     2.4059 
   H  51    4.8210     7.4597     4.0507     8.2753     3.1022     9.1797 
   H  52    5.6147     8.2505     4.8281     9.0711     3.8917     9.9726 
   H  53    7.4597     4.8210     8.2753     4.0507     9.1796     3.1021 
   H  54    8.2506     5.6148     9.0712     4.8282     9.9726     3.8917 
   H  55   10.0651     7.4716    10.9337     6.6019    11.7968     5.7415 
   H  56    7.4715    10.0650     6.6018    10.9336     5.7415    11.7968 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.8102     0.0000 
   C  15    8.6602     1.0000     0.0000 
   C  16    1.0001     8.6603     9.5394     0.0000 
   C  17    1.7321     9.5394    10.3923     1.0000     0.0000 
   C  18    9.5393     1.7320     1.0000    10.3923    11.2694     0.0000 
   C  19    2.6458    10.3923    11.2694     1.7320     1.0000    12.1243 
   C  20   10.3923     2.6458     1.7321    11.2695    12.1244     1.0001 
   C  21    3.4641    11.2694    12.1243     2.6457     1.7320    12.9999 
   C  22   11.2694     3.4641     2.6458    12.1244    13.0000     1.7321 
   H  23    3.1021     4.8282     5.6148     4.0507     4.8210     6.5338 
   H  24    3.8917     4.0507     4.8210     4.8282     5.6148     5.7469 
   H  25    4.8281     3.1022     4.0507     5.6148     6.5338     4.8210 
   H  26    4.0507     3.8917     4.8281     4.8211     5.7470     5.6147 
   H  27    4.8210     3.1512     3.8917     5.7470     6.5469     4.8281 
   H  28    5.6147     2.4060     3.1022     6.5338     7.3421     4.0507 
   H  29    3.1512     4.8210     5.7469     3.8918     4.8282     6.5468 
   H  30    2.4059     5.6148     6.5338     3.1022     4.0507     7.3421 
   H  31    1.4155     6.5338     7.3421     2.4060     3.1022     8.2505 
   H  32    2.1828     5.7470     6.5469     3.1512     3.8917     7.4597 
   H  33    6.5338     1.4155     2.4059     7.3422     8.2506     3.1021 
   H  34    5.7469     2.1829     3.1512     6.5469     7.4597     3.8917 
   H  35    1.5967     6.5469     7.4597     2.1829     3.1512     8.2753 
   H  36    1.0812     7.3421     8.2505     1.4156     2.4060     9.0711 
   H  37    6.5468     1.5968     2.1829     7.4597     8.2753     3.1512 
   H  38    7.3421     1.0812     1.4155     8.2506     9.0712     2.4059 
   H  39    8.2505     0.6199     1.0812     9.0712     9.9726     1.4155 
   H  40    7.4597     0.6199     1.5967     8.2754     9.1797     2.1828 
   H  41    0.6200     8.2506     9.0712     1.0812     1.4155     9.9726 
   H  42    0.6199     7.4597     8.2753     1.5968     2.1829     9.1796 
   H  43    1.0812     8.2753     9.1796     0.6200     1.5968    10.0050 
   H  44    1.5968     9.0712     9.9726     0.6199     1.0812    10.8012 
   H  45    8.2753     1.0812     0.6199     9.1797    10.0051     1.5967 
   H  46    9.0711     1.5967     0.6199     9.9726    10.8012     1.0812 
   H  47    2.1829     9.9726    10.8012     1.5967     0.6199    11.6975 
   H  48    1.4156     9.1797    10.0051     1.0812     0.6199    10.9035 
   H  49    9.9726     2.1829     1.5968    10.8013    11.6976     0.6200 
   H  50    9.1796     1.4155     1.0812    10.0051    10.9035     0.6199 
   H  51    2.4060    10.0051    10.9035     1.4155     1.0812    11.7354 
   H  52    3.1512    10.8012    11.6975     2.1828     1.5967    12.5318 
   H  53   10.0050     2.4059     1.4155    10.9035    11.7354     1.0812 
   H  54   10.8012     3.1512     2.1829    11.6976    12.5319     1.5968 
   H  55   12.6651     4.8708     4.0131    13.5287    14.3967     3.1409 
   H  56    4.8708    12.6651    13.5286     4.0130     3.1408    14.3966 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   13.0000     0.0000 
   C  21    1.0000    13.8564     0.0000 
   C  22   13.8564     1.0000    14.7309     0.0000 
   H  23    5.7469     7.3422     6.5468     8.2506     0.0000 
   H  24    6.5338     6.5469     7.3421     7.4597     0.7971     0.0000 
   H  25    7.3421     5.7470     8.2505     6.5469     2.2063     1.6887 
   H  26    6.5469     6.5338     7.4597     7.3421     1.6888     1.4514 
   H  27    7.4597     5.6148     8.2753     6.5338     1.7321     0.9350 
   H  28    8.2505     4.8211     9.0711     5.7470     2.5291     1.7320 
   H  29    5.6148     7.4597     6.5338     8.2753     1.4514     1.6887 
   H  30    4.8210     8.2506     5.7469     9.0712     1.6887     2.2063 
   H  31    4.0507     9.0712     4.8210     9.9726     1.7320     2.5291 
   H  32    4.8281     8.2754     5.6147     9.1797     0.9350     1.7321 
   H  33    9.0712     4.0507     9.9726     4.8210     3.6918     2.9752 
   H  34    8.2753     4.8282     9.1796     5.6148     2.9752     2.3120 
   H  35    3.8917     9.1797     4.8281    10.0051     2.3120     2.9752 
   H  36    3.1022     9.9726     4.0507    10.8012     2.9752     3.6917 
   H  37    9.1796     3.8918    10.0050     4.8282     3.4641     2.6670 
   H  38    9.9726     3.1022    10.8012     4.0507     4.2612     3.4641 
   H  39   10.8012     2.4060    11.6975     3.1022     5.3282     4.5664 
   H  40   10.0051     3.1512    10.9035     3.8917     4.5665     3.8190 
   H  41    2.4059    10.8013     3.1021    11.6976     3.4641     4.2612 
   H  42    3.1512    10.0051     3.8917    10.9035     2.6670     3.4641 
   H  43    2.1829    10.9035     3.1512    11.7354     3.8189     4.5664 
   H  44    1.4155    11.6976     2.4059    12.5319     4.5664     5.3282 
   H  45   10.9035     2.1829    11.7354     3.1512     5.1962     4.3991 
   H  46   11.6975     1.4156    12.5318     2.4060     5.9932     5.1961 
   H  47    1.0812    12.5319     1.4155    13.4243     5.1961     5.9932 
   H  48    1.5967    11.7355     2.1828    12.6296     4.3991     5.1962 
   H  49   12.5319     1.0812    13.4243     1.4155     7.0108     6.2332 
   H  50   11.7354     1.5968    12.6295     2.1829     6.2332     5.4611 
   H  51    0.6199    12.6296     1.5967    13.4663     5.4611     6.2332 
   H  52    0.6199    13.4243     1.0812    14.2628     6.2331     7.0107 
   H  53   12.6295     0.6200    13.4662     1.5968     6.9282     6.1311 
   H  54   13.4243     0.6199    14.2628     1.0812     7.7253     6.9282 
   H  55   15.2606     2.2901    16.1284     1.4158     9.6278     8.8336 
   H  56    2.2901    15.2606     1.4158    16.1284     7.9604     8.7550 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    1.4514     1.6887     0.0000 
   H  28    1.6887     2.2062     0.7970     0.0000 
   H  29    1.7320     0.9350     2.3120     2.9752     0.0000 
   H  30    2.5291     1.7321     2.9752     3.6917     0.7971     0.0000 
   H  31    3.6917     2.9752     3.4641     4.2611     2.2063     1.6887 
   H  32    2.9752     2.3121     2.6671     3.4641     1.6888     1.4514 
   H  33    1.7321     2.5291     2.2063     1.6888     3.4641     4.2612 
   H  34    0.9350     1.7320     1.6887     1.4514     2.6670     3.4641 
   H  35    3.4641     2.6671     3.8190     4.5664     1.7321     0.9350 
   H  36    4.2611     3.4641     4.5664     5.3281     2.5291     1.7320 
   H  37    2.3120     2.9752     1.7320     0.9350     3.8189     4.5664 
   H  38    2.9752     3.6917     2.5291     1.7321     4.5664     5.3282 
   H  39    3.4641     4.2611     3.6917     2.9752     5.1961     5.9932 
   H  40    2.6671     3.4641     2.9752     2.3121     4.3991     5.1962 
   H  41    5.3282     4.5665     5.1962     5.9932     3.6918     2.9752 
   H  42    4.5664     3.8190     4.3991     5.1961     2.9752     2.3120 
   H  43    5.1961     4.3991     5.4611     6.2331     3.4641     2.6670 
   H  44    5.9932     5.1962     6.2332     7.0107     4.2612     3.4641 
   H  45    3.8190     4.5664     3.4641     2.6671     5.4611     6.2332 
   H  46    4.5664     5.3281     4.2611     3.4641     6.2331     7.0107 
   H  47    7.0107     6.2332     6.9282     7.7252     5.3282     4.5664 
   H  48    6.2332     5.4612     6.1312     6.9282     4.5665     3.8190 
   H  49    5.1962     5.9932     5.3282     4.5665     6.9282     7.7253 
   H  50    4.3991     5.1961     4.5664     3.8190     6.1311     6.9282 
   H  51    6.9282     6.1312     7.1458     7.9279     5.1962     4.3991 
   H  52    7.7252     6.9282     7.9279     8.7127     5.9932     5.1961 
   H  53    5.4611     6.2331     5.1961     4.3991     7.1457     7.9279 
   H  54    6.2332     7.0107     5.9932     5.1962     7.9279     8.7128 
   H  55    7.9605     8.7550     7.9028     7.1102     9.6875    10.4829 
   H  56    9.6277     8.8336     9.6875    10.4828     7.9028     7.1101 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    5.3282     4.5665     0.0000 
   H  34    4.5664     3.8190     0.7971     0.0000 
   H  35    1.4514     1.6887     5.1962     4.3991     0.0000 
   H  36    1.6887     2.2062     5.9932     5.1961     0.7970     0.0000 
   H  37    5.1961     4.3991     1.4514     1.6887     5.4611     6.2331 
   H  38    5.9932     5.1962     1.6887     2.2063     6.2332     7.0107 
   H  39    7.0107     6.2332     1.7320     2.5291     6.9282     7.7252 
   H  40    6.2332     5.4612     0.9350     1.7321     6.1312     6.9282 
   H  41    1.7321     2.5291     7.0108     6.2332     2.2063     1.6888 
   H  42    0.9350     1.7320     6.2332     5.4611     1.6887     1.4514 
   H  43    2.3120     2.9752     6.9282     6.1311     1.7320     0.9350 
   H  44    2.9752     3.6917     7.7253     6.9282     2.5291     1.7321 
   H  45    6.9282     6.1312     2.3120     2.9752     7.1458     7.9279 
   H  46    7.7252     6.9282     2.9752     3.6917     7.9279     8.7127 
   H  47    3.4641     4.2611     8.7128     7.9279     3.6917     2.9752 
   H  48    2.6671     3.4641     7.9280     7.1458     2.9752     2.3121 
   H  49    8.7128     7.9280     3.4641     4.2612     8.6603     9.4573 
   H  50    7.9279     7.1458     2.6670     3.4641     7.8632     8.6602 
   H  51    3.8190     4.5664     8.6603     7.8632     3.4641     2.6671 
   H  52    4.5664     5.3281     9.4573     8.6602     4.2611     3.4641 
   H  53    8.6602     7.8632     3.8189     4.5664     8.8488     9.6359 
   H  54    9.4573     8.6603     4.5664     5.3282     9.6360    10.4246 
   H  55   11.3550    10.5600     6.2361     7.0292    11.4162    12.2119 
   H  56    6.2361     7.0291    11.3550    10.5599     6.1816     5.3920 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    2.2063     1.6887     0.0000 
   H  40    1.6888     1.4514     0.7970     0.0000 
   H  41    6.9282     7.7253     8.7128     7.9280     0.0000 
   H  42    6.1311     6.9282     7.9279     7.1458     0.7971     0.0000 
   H  43    7.1457     7.9279     8.6602     7.8632     1.4514     1.6887 
   H  44    7.9279     8.7128     9.4573     8.6603     1.6887     2.2063 
   H  45    1.7321     0.9350     1.4514     1.6887     8.6603     7.8632 
   H  46    2.5291     1.7320     1.6887     2.2062     9.4573     8.6602 
   H  47    8.6602     9.4573    10.4246     9.6360     1.7320     2.5291 
   H  48    7.8632     8.6603     9.6360     8.8489     0.9350     1.7321 
   H  49    3.6918     2.9752     1.7321     2.5291    10.4247     9.6360 
   H  50    2.9752     2.3120     0.9350     1.7320     9.6360     8.8488 
   H  51    8.8488     9.6360    10.3923     9.5953     2.3120     2.9752 
   H  52    9.6359    10.4246    11.1893    10.3923     2.9752     3.6917 
   H  53    3.4641     2.6670     2.3120     2.9752    10.3923     9.5952 
   H  54    4.2612     3.4641     2.9752     3.6917    11.1894    10.3923 
   H  55    6.1817     5.3920     4.5178     5.3074    13.0835    12.2879 
   H  56   11.4161    12.2119    13.0834    12.2879     4.5177     5.3074 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    8.8488     9.6360     0.0000 
   H  46    9.6359    10.4246     0.7970     0.0000 
   H  47    2.2063     1.6887    10.3923    11.1893     0.0000 
   H  48    1.6888     1.4514     9.5953    10.3923     0.7970     0.0000 
   H  49   10.3923    11.1894     2.2063     1.6888    12.1423    11.3514 
   H  50    9.5952    10.3923     1.6887     1.4514    11.3513    10.5613 
   H  51    1.7321     0.9350    10.5613    11.3513     1.4514     1.6887 
   H  52    2.5291     1.7320    11.3513    12.1422     1.6887     2.2062 
   H  53   10.5612    11.3513     1.7320     0.9350    12.1243    11.3273 
   H  54   11.3513    12.1423     2.5291     1.7321    12.9214    12.1244 
   H  55   13.1456    13.9418     4.4691     3.6871    14.8127    14.0169 
   H  56    4.4691     3.6870    13.1456    13.9417     2.8161     3.5955 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51   12.1244    11.3273     0.0000 
   H  52   12.9214    12.1243     0.7970     0.0000 
   H  53    1.4514     1.6887    12.2792    13.0710     0.0000 
   H  54    1.6887     2.2063    13.0711    13.8634     0.7971     0.0000 
   H  55    2.8161     3.5956    14.8758    15.6720     2.7807     2.0285 
   H  56   14.8127    14.0168     2.7806     2.0285    14.8757    15.6720 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56   17.5288     0.0000 



ATOMIC CHARGES
   O   1   -0.4806105319
   O   2   -0.4806105319
   O   3   -0.2510215989
   O   4   -0.2510215989
   C   5   -0.0530569051
   C   6   -0.0530569051
   C   7   -0.0530569051
   C   8   -0.0530569051
   C   9   -0.0530569046
   C  10   -0.0530569046
   C  11   -0.0530567752
   C  12   -0.0530567752
   C  13   -0.0530448905
   C  14   -0.0530448905
   C  15   -0.0525588801
   C  16   -0.0525588801
   C  17   -0.0429852347
   C  18   -0.0429852347
   C  19    0.0447772446
   C  20    0.0447772446
   C  21    0.3046920436
   C  22    0.3046920436
   H  23    0.0265284525
   H  24    0.0265284525
   H  25    0.0265284525
   H  26    0.0265284525
   H  27    0.0265284525
   H  28    0.0265284525
   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    0.0265284530
   H  36    0.0265284530
   H  37    0.0265284530
   H  38    0.0265284530
   H  39    0.0265285775
   H  40    0.0265285775
   H  41    0.0265285775
   H  42    0.0265285775
   H  43    0.0265402833
   H  44    0.0265402833
   H  45    0.0265402833
   H  46    0.0265402833
   H  47    0.0270402031
   H  48    0.0270402031
   H  49    0.0270402031
   H  50    0.0270402031
   H  51    0.0377412197
   H  52    0.0377412197
   H  53    0.0377412197
   H  54    0.0377412197
   H  55    0.2950511493
   H  56    0.2950511493


BOND ANGLES
  22    1   55   C2   O3   HO    120.002
  21    2   56   C2   O3   HO    120.000
   6    5    7   C3   C3   C3    120.001
   6    5   23   C3   C3   HC    160.009
   6    5   24   C3   C3   HC     80.000
   7    5   23   C3   C3   HC     79.990
   7    5   24   C3   C3   HC    159.999
  23    5   24   HC   C3   HC     80.009
   5    6    8   C3   C3   C3    119.999
   5    6   25   C3   C3   HC    160.002
   5    6   26   C3   C3   HC     80.000
   8    6   25   C3   C3   HC     80.000
   8    6   26   C3   C3   HC    160.002
  25    6   26   HC   C3   HC     80.002
   5    7    9   C3   C3   C3    120.001
   5    7   29   C3   C3   HC     79.990
   5    7   30   C3   C3   HC    159.999
   9    7   29   C3   C3   HC    160.009
   9    7   30   C3   C3   HC     80.000
  29    7   30   HC   C3   HC     80.009
   6    8   10   C3   C3   C3    119.999
   6    8   27   C3   C3   HC     80.000
   6    8   28   C3   C3   HC    160.002
  10    8   27   C3   C3   HC    160.002
  10    8   28   C3   C3   HC     80.000
  27    8   28   HC   C3   HC     80.002
   7    9   11   C3   C3   C3    119.999
   7    9   31   C3   C3   HC    160.002
   7    9   32   C3   C3   HC     80.000
  11    9   31   C3   C3   HC     80.000
  11    9   32   C3   C3   HC    160.002
  31    9   32   HC   C3   HC     80.002
   8   10   12   C3   C3   C3    120.001
   8   10   33   C3   C3   HC    160.009
   8   10   34   C3   C3   HC     80.000
  12   10   33   C3   C3   HC     79.990
  12   10   34   C3   C3   HC    159.999
  33   10   34   HC   C3   HC     80.009
   9   11   13   C3   C3   C3    119.999
   9   11   35   C3   C3   HC     80.000
   9   11   36   C3   C3   HC    160.002
  13   11   35   C3   C3   HC    160.002
  13   11   36   C3   C3   HC     80.000
  35   11   36   HC   C3   HC     80.002
  10   12   14   C3   C3   C3    120.001
  10   12   37   C3   C3   HC     79.990
  10   12   38   C3   C3   HC    159.999
  14   12   37   C3   C3   HC    160.009
  14   12   38   C3   C3   HC     80.000
  37   12   38   HC   C3   HC     80.009
  11   13   16   C3   C3   C3    120.001
  11   13   41   C3   C3   HC    160.009
  11   13   42   C3   C3   HC     80.000
  16   13   41   C3   C3   HC     79.990
  16   13   42   C3   C3   HC    159.999
  41   13   42   HC   C3   HC     80.009
  12   14   15   C3   C3   C3    119.999
  12   14   39   C3   C3   HC    160.002
  12   14   40   C3   C3   HC     80.000
  15   14   39   C3   C3   HC     80.000
  15   14   40   C3   C3   HC    160.002
  39   14   40   HC   C3   HC     80.002
  14   15   18   C3   C3   C3    119.999
  14   15   45   C3   C3   HC     80.000
  14   15   46   C3   C3   HC    160.002
  18   15   45   C3   C3   HC    160.002
  18   15   46   C3   C3   HC     80.000
  45   15   46   HC   C3   HC     80.002
  13   16   17   C3   C3   C3    120.001
  13   16   43   C3   C3   HC     79.990
  13   16   44   C3   C3   HC    159.999
  17   16   43   C3   C3   HC    160.009
  17   16   44   C3   C3   HC     80.000
  43   16   44   HC   C3   HC     80.009
  16   17   19   C3   C3   C3    119.999
  16   17   47   C3   C3   HC    160.002
  16   17   48   C3   C3   HC     80.000
  19   17   47   C3   C3   HC     80.000
  19   17   48   C3   C3   HC    160.002
  47   17   48   HC   C3   HC     80.002
  15   18   20   C3   C3   C3    120.001
  15   18   49   C3   C3   HC    160.009
  15   18   50   C3   C3   HC     80.000
  20   18   49   C3   C3   HC     79.990
  20   18   50   C3   C3   HC    159.999
  49   18   50   HC   C3   HC     80.009
  17   19   21   C3   C3   C2    119.999
  17   19   51   C3   C3   HC     80.000
  17   19   52   C3   C3   HC    160.002
  21   19   51   C2   C3   HC    160.002
  21   19   52   C2   C3   HC     80.000
  51   19   52   HC   C3   HC     80.002
  18   20   22   C3   C3   C2    120.001
  18   20   53   C3   C3   HC     79.990
  18   20   54   C3   C3   HC    159.999
  22   20   53   C2   C3   HC    160.009
  22   20   54   C2   C3   HC     80.000
  53   20   54   HC   C3   HC     80.009
   2   21    4   O3   C2   O2    119.998
   2   21   19   O3   C2   C3    120.001
   4   21   19   O2   C2   C3    120.001
   1   22    3   O3   C2   O2    120.001
   1   22   20   O3   C2   C3    119.999
   3   22   20   O2   C2   C3    120.001


TORSION ANGLES
  55    1   22    3      0.026
  55    1   22   20    179.974
  56    2   21    4      0.026
  56    2   21   19    179.974
   7    5    6    8    179.974
   7    5    6   25      0.026
   7    5    6   26      0.026
  23    5    6    8      0.026
  23    5    6   25    179.974
  23    5    6   26    179.974
  24    5    6    8      0.026
  24    5    6   25    179.974
  24    5    6   26    179.974
   6    5    7    9    179.974
   6    5    7   29      0.026
   6    5    7   30      0.026
  23    5    7    9      0.026
  23    5    7   29    179.974
  23    5    7   30    179.974
  24    5    7    9      0.026
  24    5    7   29    179.974
  24    5    7   30    179.974
   5    6    8   10    179.974
   5    6    8   27      0.026
   5    6    8   28      0.026
  25    6    8   10      0.026
  25    6    8   27    179.974
  25    6    8   28    179.974
  26    6    8   10      0.026
  26    6    8   27    179.974
  26    6    8   28    179.974
   5    7    9   11    179.974
   5    7    9   31      0.026
   5    7    9   32      0.026
  29    7    9   11      0.026
  29    7    9   31    179.974
  29    7    9   32    179.974
  30    7    9   11      0.026
  30    7    9   31    179.974
  30    7    9   32    179.974
   6    8   10   12    179.974
   6    8   10   33      0.026
   6    8   10   34      0.026
  27    8   10   12      0.026
  27    8   10   33    179.974
  27    8   10   34    179.974
  28    8   10   12      0.026
  28    8   10   33    179.974
  28    8   10   34    179.974
   7    9   11   13    179.974
   7    9   11   35      0.026
   7    9   11   36      0.026
  31    9   11   13      0.026
  31    9   11   35    179.974
  31    9   11   36    179.974
  32    9   11   13      0.026
  32    9   11   35    179.974
  32    9   11   36    179.974
   8   10   12   14    179.974
   8   10   12   37      0.026
   8   10   12   38      0.026
  33   10   12   14      0.026
  33   10   12   37    179.974
  33   10   12   38    179.974
  34   10   12   14      0.026
  34   10   12   37    179.974
  34   10   12   38    179.974
   9   11   13   16    179.974
   9   11   13   41      0.026
   9   11   13   42      0.026
  35   11   13   16      0.026
  35   11   13   41    179.974
  35   11   13   42    179.974
  36   11   13   16      0.026
  36   11   13   41    179.974
  36   11   13   42    179.974
  10   12   14   15    179.974
  10   12   14   39      0.026
  10   12   14   40      0.026
  37   12   14   15      0.026
  37   12   14   39    179.974
  37   12   14   40    179.974
  38   12   14   15      0.026
  38   12   14   39    179.974
  38   12   14   40    179.974
  11   13   16   17    179.974
  11   13   16   43      0.026
  11   13   16   44      0.026
  41   13   16   17      0.026
  41   13   16   43    179.974
  41   13   16   44    179.974
  42   13   16   17      0.026
  42   13   16   43    179.974
  42   13   16   44    179.974
  12   14   15   18    179.974
  12   14   15   45      0.026
  12   14   15   46      0.026
  39   14   15   18      0.026
  39   14   15   45    179.974
  39   14   15   46    179.974
  40   14   15   18      0.026
  40   14   15   45    179.974
  40   14   15   46    179.974
  14   15   18   20    179.974
  14   15   18   49      0.026
  14   15   18   50      0.026
  45   15   18   20      0.026
  45   15   18   49    179.974
  45   15   18   50    179.974
  46   15   18   20      0.026
  46   15   18   49    179.974
  46   15   18   50    179.974
  13   16   17   19    179.974
  13   16   17   47      0.026
  13   16   17   48      0.026
  43   16   17   19      0.026
  43   16   17   47    179.974
  43   16   17   48    179.974
  44   16   17   19      0.026
  44   16   17   47    179.974
  44   16   17   48    179.974
  16   17   19   21    179.974
  16   17   19   51      0.026
  16   17   19   52      0.026
  47   17   19   21      0.026
  47   17   19   51    179.974
  47   17   19   52    179.974
  48   17   19   21      0.026
  48   17   19   51    179.974
  48   17   19   52    179.974
  15   18   20   22    179.974
  15   18   20   53      0.026
  15   18   20   54      0.026
  49   18   20   22      0.026
  49   18   20   53    179.974
  49   18   20   54    179.974
  50   18   20   22      0.026
  50   18   20   53    179.974
  50   18   20   54    179.974
  17   19   21    2    179.974
  17   19   21    4      0.026
  51   19   21    2      0.026
  51   19   21    4    179.974
  52   19   21    2      0.026
  52   19   21    4    179.974
  18   20   22    1    179.974
  18   20   22    3      0.026
  53   20   22    1      0.026
  53   20   22    3    179.974
  54   20   22    1      0.026
  54   20   22    3    179.974