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1,4-dioctoxy-1,4-dioxo-butane-2-sulfonic acid
1,4-dioctoxy-1,4-dioxo-butane-2-sulfonic acid ID: AN-20666
CAS:1639-66-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(=O)(O)C(CC(=O)OCCCCCCCC)C(=O)OCCCCCCCC	15426
FORMULA: C20H38O7S
MASS: 422.5765
EXACT MASS: 422.2338246
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    3.4641     2.6457     0.0000 
   O   4    1.0000     3.6055     4.3589     0.0000 
   O   5    2.0000     1.7320     4.0000     2.6458     0.0000 
   O   6    1.0000     3.1196     3.0881     1.4142     2.9093     0.0000 
   O   7    1.0000     2.5036     4.0576     1.4142     1.2394     2.0000 
   O   8    3.0000     1.0000     1.7320     4.0000     2.6457     3.1623 
   C   9    6.0828     3.4641     5.0000     7.0000     4.5826     6.5724 
   C  10    6.9282     5.5678     3.4641     7.8102     7.2111     6.4863 
   C  11    5.1962     2.6458     4.5826     6.0828     3.6055     5.7617 
   C  12    6.9282     4.3589     6.0000     7.8102     5.2915     7.4785 
   C  13    7.8102     6.2450     4.3589     8.7178     7.9372     7.4210 
   C  14    6.0828     4.5826     2.6457     7.0000     6.2450     5.7275 
   C  15    4.3589     1.7320     3.6055     5.2915     2.9999     4.8439 
   C  16    7.8103     5.1962     6.5575     8.7178     6.2450     8.3024 
   C  17    8.6602     7.2111     5.1961     9.5394     8.8882     8.2061 
   C  18    5.1962     4.0000     1.7320     6.0828     5.5678     4.7754 
   C  19    3.4641     1.0000     3.4641     4.3589     2.0000     4.0576 
   C  20    8.6603     6.0828     7.5498     9.5394     7.0000     9.2011 
   C  21    1.0000     1.7321     2.6458     2.0000     1.7321     1.4142 
   C  22    9.5394     7.9373     6.0828    10.4403     9.6437     9.1291 
   C  23    4.3589     3.0000     1.0000     5.2915     4.5826     4.0665 
   C  24    1.7320     2.0000     1.7321     2.6457     2.6458     1.5060 
   C  25    1.7321     1.0000     3.0000     2.6458     1.0000     2.3942 
   C  26    9.5394     6.9282     8.1853    10.4403     7.9372    10.0330 
   C  27    2.6458     1.7320     1.0000     3.6056     3.0000     2.5036 
   C  28   10.3923     8.8882     6.9282    11.2694    10.5830     9.9302 
   H  29    6.5339     3.8917     5.1440     7.4737     5.1245     6.9616 
   H  30    5.7470     3.1022     4.4225     6.6942     4.3998     6.1647 
   H  31    7.3421     6.1177     3.8917     8.1928     7.7334     6.8380 
   H  32    6.5469     5.3983     3.1021     7.3957     6.9829     6.0423 
   H  33    4.8211     2.4059     4.6339     5.6637     3.1101     5.4647 
   H  34    5.6148     3.1512     5.1957     6.4607     3.8981     6.2405 
   H  35    6.5470     4.0507     5.9239     7.3957     4.8262     7.1565 
   H  36    7.3421     4.8281     6.5860     8.1927     5.6192     7.9408 
   H  37    7.4597     5.7557     4.0507     8.3924     7.4664     7.1373 
   H  38    8.2506     6.5415     4.8281     9.1781     8.2566     7.9100 
   H  39    5.7470     4.0630     2.4059     6.6942     5.7557     5.4821 
   H  40    6.5339     4.8385     3.1512     7.4737     6.5415     6.2386 
   H  41    4.8282     2.1829     3.6167     5.7859     3.5889     5.2298 
   H  42    4.0507     1.4156     2.9897     5.0192     2.9561     4.4329 
   H  43    8.2506     5.6148     6.7706     9.1781     6.7558     8.6935 
   H  44    7.4597     4.8211     6.0147     8.3923     5.9981     7.8965 
   H  45    9.0712     7.7334     5.6148     9.9248     9.3908     8.5677 
   H  46    8.2754     6.9829     4.8210     9.1278     8.6244     7.7716 
   H  47    5.6148     4.5875     2.1828     6.4607     6.1176     5.1097 
   H  48    4.8210     3.9399     1.4155     5.6637     5.3983     4.3154 
   H  49    3.1022     1.0813     3.7221     3.9317     1.4331     3.8094 
   H  50    3.8918     1.5968     4.0762     4.7288     2.1943     4.5641 
   H  51    8.2753     5.7469     7.3967     9.1277     6.5507     8.8637 
   H  52    9.0712     6.5339     8.1090     9.9248     7.3455     9.6524 
   H  53    0.8743     2.2901     2.6009     1.7732     2.2901     0.8310 
   H  54    9.1797     7.4664     5.7469    10.1020     9.1851     8.8220 
   H  55    9.9726     8.2566     6.5338    10.8912     9.9776     9.6030 
   H  56    4.0507     2.4267     1.0812     5.0192     4.0630     3.8942 
   H  57    4.8282     3.1671     1.5968     5.7859     4.8385     4.6121 
   H  58    2.1829     2.5068     1.4156     2.9967     3.2657     1.6769 
   H  59    1.4155     2.5068     2.1829     2.1997     2.8113     0.9207 
   H  60    9.8364     7.2581     8.6545    10.7123     8.1612    10.3757 
   H  61   10.0957     7.4715     8.6141    11.0074     8.5255    10.5633 
   H  62    9.2744     6.6399     7.7374    10.1988     7.7564     9.7178 
   H  63   10.7158     9.0888     7.2581    11.6147    10.8018    10.2984 
   H  64   10.9337     9.4829     7.4716    11.7968    11.1707    10.4441 
   H  65   10.0966     8.7271     6.6399    10.9484    10.3966     9.5880 
   H  66    1.4157     4.0601     4.4726     0.6200     3.2380     1.3894 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.1623     0.0000 
   C   9    5.7275     3.6055     0.0000 
   C  10    7.4785     4.5826     6.0828     0.0000 
   C  11    4.7754     3.0000     1.0000     6.2450     0.0000 
   C  12    6.4863     4.5826     1.0000     6.9282     1.7320     0.0000 
   C  13    8.3023     5.2915     6.2450     1.0000     6.5574     7.0000 
   C  14    6.5724     3.6055     5.1962     1.0000     5.2915     6.0828 
   C  15    4.0664     2.0000     1.7321     5.5678     1.0001     2.6458 
   C  16    7.4211     5.2915     1.7321     7.0000     2.6458     1.0001 
   C  17    9.2011     6.2450     7.2111     1.7320     7.5498     7.9373 
   C  18    5.7616     3.0000     5.2915     1.7320     5.1962     6.2450 
   C  19    3.0880     1.7320     2.6458     6.0000     1.7321     3.4641 
   C  20    8.2061     6.2450     2.6458     7.9373     3.4641     1.7321 
   C  21    1.4142     2.0000     5.1962     6.0828     4.3590     6.0828 
   C  22   10.0330     7.0000     7.5498     2.6458     8.0000     8.1853 
   C  23    4.8440     2.0000     4.5826     2.6457     4.3589     5.5677 
   C  24    2.3941     1.7321     5.2915     5.1962     4.5826     6.2450 
   C  25    1.5060     1.7320     4.3589     6.2450     3.4641     5.1961 
   C  26    9.1291     7.0000     3.4641     8.1854     4.3589     2.6458 
   C  27    3.1196     1.0000     4.5826     4.3589     4.0000     5.5677 
   C  28   10.9267     7.9373     8.5440     3.4641     9.0000     9.1651 
   H  29    6.2385     3.8981     0.6200     5.8507     1.5967     1.0813 
   H  30    5.4821     3.1102     0.6200     5.4853     1.0813     1.5967 
   H  31    7.9408     5.1245     6.7003     0.6200     6.8637     7.5395 
   H  32    7.1564     4.3997     6.2748     0.6200     6.3409     7.1640 
   H  33    4.3154     2.9561     1.5968     6.6109     0.6201     2.1829 
   H  34    5.1097     3.5889     1.0813     6.8165     0.6200     1.4156 
   H  35    6.0424     4.3998     1.0813     7.1640     1.4156     0.6200 
   H  36    6.8379     5.1245     1.5967     7.5396     2.1828     0.6200 
   H  37    7.8964     4.8263     5.6266     1.0813     5.9534     6.3803 
   H  38    8.6934     5.6193     6.2098     1.5968     6.6126     6.9001 
   H  39    6.1646     3.1102     4.5868     1.5967     4.6716     5.4853 
   H  40    6.9616     3.8982     5.0181     1.0812     5.2294     5.8507 
   H  41    4.6121     2.1943     1.4156     5.1817     1.0813     2.4059 
   H  42    3.8942     1.4331     2.1829     5.0467     1.5968     3.1512 
   H  43    7.9100     5.6193     2.1829     6.9001     3.1512     1.5968 
   H  44    7.1372     4.8262     1.4156     6.3803     2.4059     1.0813 
   H  45    9.6524     6.7558     7.8279     2.1829     8.1542     8.5572 
   H  46    8.8637     5.9981     7.2795     1.4155     7.5383     8.0586 
   H  47    6.2404     3.5889     5.8749     1.4156     5.8078     6.8165 
   H  48    5.4646     2.9561     5.6350     2.1829     5.4395     6.6108 
   H  49    2.5952     2.0296     3.1512     6.4873     2.1829     3.8917 
   H  50    3.3854     2.3452     2.4059     6.4873     1.4156     3.1021 
   H  51    7.7715     5.9981     2.4059     8.0587     3.1021     1.4156 
   H  52    8.5677     6.7558     3.1512     8.5572     3.8917     2.1829 
   H  53    1.6847     2.3716     5.7415     6.0634     4.9340     6.6486 
   H  54    9.6284     6.5507     6.9482     2.4059     7.4204     7.5715 
   H  55   10.4254     7.3455     7.6120     3.1512     8.1307     8.1849 
   H  56    4.4329     1.4332     4.0522     3.1512     3.7689     5.0468 
   H  57    5.2298     2.1944     4.2190     2.4059     4.1189     5.1817 
   H  58    2.9526     2.0295     5.6350     4.8211     4.9969     6.6108 
   H  59    2.2715     2.3451     5.8749     5.6148     5.1331     6.8164 
   H  60    9.3730     7.3996     3.8121     8.7778     4.6402     2.9083 
   H  61    9.7090     7.4969     4.0130     8.3955     4.9339     3.2380 
   H  62    8.9216     6.6344     3.1995     7.5974     4.1517     2.5121 
   H  63   11.2071     8.1613     8.5036     3.8121     9.0213     9.0684 
   H  64   11.4896     8.5255     9.1610     4.0131     9.6200     9.7747 
   H  65   10.6749     7.7565     8.6289     3.1995     9.0213     9.3023 
   H  66    2.0194     4.3433     7.4969     7.8742     6.6018     8.3333 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    6.0000     4.5826     0.0000 
   C  16    6.9283     6.2450     3.4642     0.0000 
   C  17    1.0000     2.6457     7.0000     7.8103     0.0000 
   C  18    2.6457     1.0000     4.3589     6.5575     3.4641     0.0000 
   C  19    6.5574     5.0000     1.0000     4.3590     7.5498     4.5826 
   C  20    7.8103     7.2111     4.3590     1.0000     8.6603     7.5499 
   C  21    6.9282     5.1962     3.4641     6.9283     7.8102     4.3589 
   C  22    1.7321     3.4641     7.5498     7.9373     1.0001     4.3589 
   C  23    3.4641     1.7320     3.4641     6.0000     4.3589     1.0000 
   C  24    6.0828     4.3589     3.6055     7.0001     6.9282     3.4641 
   C  25    7.0000     5.2915     2.6457     6.0828     7.9372     4.5826 
   C  26    7.9373     7.5499     5.1962     1.7320     8.7178     8.0000 
   C  27    5.1961     3.4641     2.9999     6.2450     6.0827     2.6457 
   C  28    2.6458     4.3589     8.5440     8.8882     1.7321     5.1962 
   H  29    5.9216     5.0180     2.1829     1.4157     6.8640     5.2293 
   H  30    5.6837     4.5868     1.4157     2.1829     6.6599     4.6716 
   H  31    1.0812     1.5967     6.1774     7.5914     1.4155     2.1829 
   H  32    1.5968     1.0812     5.5908     7.3136     2.1829     1.4155 
   H  33    6.9906     5.6351     1.0813     3.1513     7.9887     5.4395 
   H  34    7.0887     5.8750     1.5968     2.4060     8.0746     5.8078 
   H  35    7.3136     6.2748     2.4060     1.5968     8.2728     6.3410 
   H  36    7.5915     6.7004     3.1512     1.0813     8.5194     6.8637 
   H  37    0.6200     1.4156     5.4216     6.3186     1.5967     2.4059 
   H  38    0.6200     2.1829     6.1381     6.7414     1.0812     3.1512 
   H  39    2.1828     0.6200     3.9716     5.6837     3.1512     1.0813 
   H  40    1.4155     0.6200     4.6148     5.9217     2.4059     1.5968 
   H  41    5.5394     4.2190     0.6201     3.1022     6.5372     4.1189 
   H  42    5.5394     4.0521     0.6200     3.8918     6.5372     3.7688 
   H  43    6.7414     6.2098     3.8918     0.6200     7.5826     6.6126 
   H  44    6.3185     5.6266     3.1022     0.6201     7.2093     5.9534 
   H  45    1.5967     3.1512     7.5856     8.4268     0.6200     3.8917 
   H  46    1.0812     2.4059     6.9193     8.0067     0.6199     3.1021 
   H  47    2.4059     1.0813     4.9779     7.0887     3.1022     0.6200 
   H  48    3.1512     1.5968     4.5429     6.9906     3.8917     0.6200 
   H  49    7.0887     5.4895     1.5967     4.8282     8.0746     4.9969 
   H  50    6.9906     5.4895     1.0812     4.0507     7.9887     5.1332 
   H  51    8.0068     7.2796     4.0507     1.0812     8.8915     7.5384 
   H  52    8.4268     7.8279     4.8282     1.5967     9.2715     8.1542 
   H  53    6.9559     5.2330     4.0130     7.4716     7.7951     4.3318 
   H  54    1.4156     3.1022     7.0009     7.3174     1.0813     4.0507 
   H  55    2.1829     3.8917     7.7497     7.8631     1.5968     4.8281 
   H  56    3.8917     2.1829     2.8556     5.5395     4.8281     1.5967 
   H  57    3.1021     1.4155     3.3038     5.5395     4.0506     1.0812 
   H  58    5.7469     4.0507     4.0023     7.3136     6.5469     3.1022 
   H  59    6.5338     4.8281     4.1712     7.5914     7.3421     3.8917 
   H  60    8.5469     8.1225     5.5323     2.1114     9.3340     8.5425 
   H  61    8.0774     7.8169     5.7415     2.2900     8.8105     8.3273 
   H  62    7.3294     6.9853     4.9156     1.5200     8.1023     7.4695 
   H  63    2.9083     4.6403     8.6289     8.7271     2.1115     5.5323 
   H  64    3.2380     4.9340     9.1610     9.4829     2.2901     5.7415 
   H  65    2.5121     4.1517     8.5036     9.0888     1.5201     4.9156 
   H  66    8.8104     7.1150     5.7744     9.2230     9.5918     6.1647 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.1962     0.0000 
   C  21    2.6458     7.8103     0.0000 
   C  22    8.1854     8.7178     8.6603     0.0000 
   C  23    3.6055     7.0000     3.4641     5.1962     0.0000 
   C  24    3.0000     7.9373     1.0000     7.8103     2.6458     0.0000 
   C  25    1.7320     6.9282     1.0001     8.7178     3.6055     1.7321 
   C  26    6.0828     1.0000     8.6603     8.6602     7.5498     8.7178 
   C  27    2.6457     7.2111     1.7321     6.9282     1.7320     1.0001 
   C  28    9.1652     9.6437     9.5394     1.0000     6.0828     8.6603 
   H  29    3.1512     2.4060     5.6148     7.1379     4.6147     5.6193 
   H  30    2.4060     3.1512     4.8212     7.0405     3.9716     4.8263 
   H  31    6.5860     8.5193     6.5339     2.4059     3.1512     5.6148 
   H  32    5.9239     8.2727     5.7469     3.1513     2.4059     4.8210 
   H  33    1.4156     3.8918     4.0507     8.4844     4.5430     4.3998 
   H  34    2.1829     3.1022     4.8282     8.4844     4.9780     5.1246 
   H  35    3.1022     2.1829     5.7470     8.5793     5.5909     5.9982 
   H  36    3.8917     1.4157     6.5339     8.7387     6.1774     6.7558 
   H  37    6.0148     7.2093     6.5470     2.1829     3.1022     5.7470 
   H  38    6.7707     7.5827     7.3422     1.4155     3.8917     6.5339 
   H  39    4.4225     6.6599     4.8211     3.8917     1.4156     4.0507 
   H  40    5.1441     6.8641     5.6149     3.1021     2.1829     4.8282 
   H  41    1.5968     4.0507     3.8918     7.0405     3.3038     3.8982 
   H  42    1.0813     4.8282     3.1022     7.1379     2.8555     3.1102 
   H  43    4.8282     1.0813     7.3422     7.6374     6.1381     7.3456 
   H  44    4.0507     1.5968     6.5470     7.3613     5.4215     6.5508 
   H  45    8.1090     9.2715     8.2506     1.0813     4.8281     7.3421 
   H  46    7.3967     8.8914     7.4597     1.5968     4.0506     6.5469 
   H  47    5.1957     8.0746     4.8281     4.0507     1.5967     3.8917 
   H  48    4.6339     7.9887     4.0506     4.8282     1.0812     3.1021 
   H  49    0.6200     5.6148     2.4060     8.7387     4.0024     2.9562 
   H  50    0.6201     4.8211     3.1513     8.5793     4.1713     3.5890 
   H  51    4.8211     0.6201     7.4597     9.0124     6.9193     7.6549 
   H  52    5.6148     0.6200     8.2506     9.3137     7.5856     8.4275 
   H  53    3.2380     8.3705     0.6200     8.6824     3.5192     0.8743 
   H  54    7.6679     8.0990     8.2754     0.6200     4.8211     7.4597 
   H  55    8.4393     8.5952     9.0713     0.6199     5.6148     8.2506 
   H  56    2.9898     6.5373     3.1022     5.6148     0.6200     2.4059 
   H  57    3.6167     6.5372     3.8918     4.8210     0.6200     3.1513 
   H  58    3.4977     8.2727     1.5967     7.4597     2.4059     0.6200 
   H  59    3.4977     8.5193     1.0812     8.2506     3.1512     0.6199 
   H  60    6.3723     1.1766     8.9864     9.2802     8.0561     9.1010 
   H  61    6.6486     1.6199     9.2024     8.6824     7.9350     9.2230 
   H  62    5.8449     1.1766     8.3675     8.0403     7.0617     8.3631 
   H  63    9.3023     9.4387     9.8364     1.1766     6.3723     8.9863 
   H  64    9.7747    10.2247    10.0958     1.6200     6.6486     9.2024 
   H  65    9.0684     9.8833     9.2745     1.1766     5.8449     8.3675 
   H  66    4.8707    10.0650     2.3715    10.5178     5.4428     2.8291 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.8102     0.0000 
   C  27    2.0000     7.9372     0.0000 
   C  28    9.6437     9.5394     7.8102     0.0000 
   H  29    4.8281     3.1022     4.8384     8.1240     0.0000 
   H  30    4.0507     3.8917     4.0630     8.0386     0.7970     0.0000 
   H  31    6.7558     8.7386     4.8281     3.1022     6.4607     6.1042 
   H  32    5.9981     8.5792     4.0506     3.8918     6.0985     5.6637 
   H  33    3.1021     4.8282     3.9399     9.4834     2.2064     1.6890 
   H  34    3.8917     4.0507     4.5875     9.4834     1.6889     1.4516 
   H  35    4.8211     3.1512     5.3984     9.5684     1.4516     1.6889 
   H  36    5.6147     2.4060     6.1176     9.7116     1.6889     2.2064 
   H  37    6.5507     7.3614     4.8211     3.1512     5.3017     5.0680 
   H  38    7.3455     7.6375     5.6148     2.4059     5.8342     5.6789 
   H  39    4.8263     7.0406     3.1022     4.8281     4.4276     3.9750 
   H  40    5.6193     7.1380     3.8917     4.0506     4.7720     4.4277 
   H  41    3.1512     4.8211     3.1671     8.0386     1.7320     0.9350 
   H  42    2.4059     5.6148     2.4266     8.1240     2.5291     1.7321 
   H  43    6.5339     1.4156     6.5415     8.5662     1.7321     2.5291 
   H  44    5.7469     2.1829     5.7556     8.3210     0.9350     1.7320 
   H  45    8.4274     9.3137     6.5338     1.4156     7.4837     7.2737 
   H  46    7.6548     9.0123     5.7469     2.1829     6.9782     6.7053 
   H  47    5.1245     8.4843     3.1512     4.8211     5.7858     5.2551 
   H  48    4.3997     8.4843     2.4059     5.6149     5.6292     5.0192 
   H  49    1.4156     6.5339     2.8114     9.7116     3.6918     2.9753 
   H  50    2.1829     5.7469     3.2657     9.5684     2.9752     2.3122 
   H  51    6.5469     1.5968     6.9829     9.9586     2.3122     2.9752 
   H  52    7.3421     1.0813     7.7334    10.2321     2.9753     3.6918 
   H  53    1.6200     9.2024     1.8397     9.5271     6.1338     5.3372 
   H  54    8.2784     8.0504     6.5469     1.5967     6.5278     6.4475 
   H  55    9.0740     8.4683     7.3421     1.0812     7.1626     7.1341 
   H  56    3.1102     7.1380     1.4155     6.5339     4.1352     3.4519 
   H  57    3.8982     7.0406     2.1829     5.7469     4.1841     3.5997 
   H  58    2.3451     9.0123     1.0813     8.2754     5.9114     5.1307 
   H  59    2.0295     9.3136     1.5968     9.0713     6.2192     5.4243 
   H  60    8.1043     0.6200     8.3563    10.1585     3.5240     4.2935 
   H  61    8.3704     0.6200     8.4157     9.5270     3.6063     4.4026 
   H  62    7.5557     0.6200     7.5459     8.9203     2.7563     3.5531 
   H  63    9.8833     9.2744     8.1043     0.6200     8.0508     8.0264 
   H  64   10.2247    10.0957     8.3704     0.6200     8.7370     8.6576 
   H  65    9.4387     9.8363     7.5557     0.6200     8.2433     8.0984 
   H  66    3.1408    10.9510     3.8242    11.3139     7.9494     7.1620 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    7.2248     6.6575     0.0000 
   H  34    7.4362     6.9323     0.7971     0.0000 
   H  35    7.7815     7.3523     1.7321     0.9350     0.0000 
   H  36    8.1494     7.7815     2.5291     1.7320     0.7970     0.0000 
   H  37    1.4515     1.6889     6.3975     6.4785     6.6942     6.9725 
   H  38    1.6888     2.2064     7.0841     7.1128     7.2588     7.4738 
   H  39    2.2063     1.6888     5.0193     5.2551     5.6637     6.1042 
   H  40    1.6888     1.4515     5.6293     5.7859     6.0987     6.4608 
   H  41    5.7988     5.2627     1.4516     1.6889     2.3122     2.9752 
   H  42    5.6486     5.0341     1.6889     2.2064     2.9753     3.6918 
   H  43    7.4737     7.2586     3.6919     2.9753     2.2064     1.6890 
   H  44    6.9724     6.6941     2.9753     2.3122     1.6889     1.4516 
   H  45    1.7320     2.5292     8.5845     8.6841     8.8909     9.1393 
   H  46    0.9350     1.7321     7.9408     8.0877     8.3541     8.6548 
   H  47    1.7321     0.9350     6.0583     6.4174     6.9323     7.4362 
   H  48    2.5292     1.7320     5.6203     6.0583     6.6575     7.2248 
   H  49    7.0601     6.3708     1.7320     2.5291     3.4641     4.2611 
   H  50    7.0840     6.4468     0.9349     1.7320     2.6670     3.4640 
   H  51    8.6548     8.3541     3.4641     2.6670     1.7320     0.9350 
   H  52    9.1393     8.8909     4.2612     3.4641     2.5291     1.7321 
   H  53    6.4705     5.6747     4.6496     5.4201     6.3324     7.1146 
   H  54    2.3121     2.9753     7.9160     7.8946     7.9717     8.1222 
   H  55    2.9752     3.6918     8.6418     8.5853     8.6131     8.7163 
   H  56    3.6918     2.9752     3.9317     4.3889     5.0343     5.6487 
   H  57    2.9752     2.3120     4.3810     4.7288     5.2628     5.7988 
   H  58    5.1962     4.3990     4.8694     5.5634     6.4082     7.1461 
   H  59    5.9932     5.1961     4.9110     5.6563     6.5462     7.3136 
   H  60    9.3365     9.1605     5.0577     4.2642     3.3355     2.5476 
   H  61    8.9283     8.8210     5.4201     4.6496     3.7599     3.0232 
   H  62    8.1441     8.0038     4.6702     3.9245     3.0828     2.4200 
   H  63    3.5240     4.2936     9.5296     9.4776     9.5018     9.5946 
   H  64    3.6063     4.4027    10.1029    10.1029    10.1827    10.3174 
   H  65    2.7563     3.5532     9.4776     9.5296     9.6743     9.8661 
   H  66    8.2181     7.4237     6.2070     7.0034     7.9377     8.7343 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    1.7320     2.5291     0.0000 
   H  40    0.9350     1.7320     0.7971     0.0000 
   H  41    4.9459     5.6367     3.5997     4.1841     0.0000 
   H  42    4.9800     5.7224     3.4519     4.1352     0.7971     0.0000 
   H  43    6.1444     6.5041     5.6789     5.8342     3.4641     4.2612 
   H  44    5.7070     6.1445     5.0680     5.3017     2.6670     3.4641 
   H  45    2.2063     1.6888     3.6917     2.9752     7.1338     7.1100 
   H  46    1.6888     1.4514     2.9752     2.3120     6.4962     6.4208 
   H  47    2.3122     2.9753     1.4516     1.6889     4.7287     4.3888 
   H  48    2.9753     3.6918     1.6889     2.2064     4.3809     3.9316 
   H  49    6.5607     7.3267     4.9304     5.6732     2.2064     1.6889 
   H  50    6.4284     7.1643     4.8960     5.5867     1.6889     1.4516 
   H  51    7.3958     7.8226     6.7054     6.9784     3.8190     4.5664 
   H  52    7.8270     8.1929     7.2738     7.4838     4.5664     5.3283 
   H  53    6.6209     7.4081     4.9210     5.7009     4.4027     3.6063 
   H  54    1.7320     0.9350     3.4641     2.6670     6.4781     6.6095 
   H  55    2.5291     1.7320     4.2611     3.4641     7.2137     7.3751 
   H  56    3.4641     4.2612     1.7321     2.5292     2.7302     2.2429 
   H  57    2.6670     3.4641     0.9350     1.7320     3.0400     2.7301 
   H  58    5.4611     6.2332     3.8190     4.5664     4.2226     3.4597 
   H  59    6.2332     7.0108     4.5664     5.3283     4.4926     3.6997 
   H  60    7.9675     8.2533     7.6018     7.7242     5.2069     5.9908 
   H  61    7.5211     7.7365     7.3353     7.3710     5.3371     6.1338 
   H  62    6.7577     7.0224     6.4900     6.5580     4.4880     5.2851 
   H  63    3.3355     2.5475     5.0576     4.2641     8.0984     8.2433 
   H  64    3.7599     3.0231     5.4201     4.6496     8.6576     8.7370 
   H  65    3.0828     2.4199     4.6701     3.9245     8.0264     8.0508 
   H  66    8.5232     9.2978     6.8575     7.6203     6.2413     5.4602 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    8.1928     7.8269     0.0000 
   H  46    7.8225     7.3956     0.7971     0.0000 
   H  47    7.1128     6.4784     3.4641     2.6671     0.0000 
   H  48    7.0840     6.3974     4.2612     3.4641     0.7971     0.0000 
   H  49    5.3283     4.5664     8.6221     7.8944     5.5990     4.9853 
   H  50    4.5664     3.8190     8.5614     7.8686     5.7504     5.2160 
   H  51    1.4516     1.6889     9.5080     9.0843     8.0877     7.9408 
   H  52    1.6889     2.2064     9.8814     9.5080     8.6841     8.5845 
   H  53    7.8654     7.0685     8.2004     7.4042     4.7419     3.9476 
   H  54    7.0184     6.7420     1.4515     1.6888     3.8190     4.5664 
   H  55    7.5212     7.3076     1.6888     2.2063     4.5664     5.3283 
   H  56    5.7224     4.9800     5.3282     4.5664     2.2063     1.6888 
   H  57    5.6367     4.9459     4.5664     3.8189     1.6888     1.4515 
   H  58    7.6197     6.8321     6.9282     6.1311     3.4641     2.6670 
   H  59    7.9483     7.1524     7.7253     6.9282     4.2611     3.4641 
   H  60    1.9300     2.6421     9.9310     9.6233     9.0397     9.0123 
   H  61    1.8777     2.6726     9.3933     9.1415     8.7860     8.8346 
   H  62    1.0254     1.8217     8.6968     8.4027     7.9386     7.9696 
   H  63    8.3695     8.1790     1.9301     2.6421     5.2069     5.9908 
   H  64    9.1496     8.9204     1.8777     2.6726     5.3372     6.1339 
   H  65    8.8023     8.5059     1.0254     1.8217     4.4881     5.2851 
   H  66    9.6662     8.8754     9.9457     9.1505     6.4928     5.7002 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    5.1961     4.3990     0.0000 
   H  52    5.9932     5.1961     0.7971     0.0000 
   H  53    3.0232     3.7600     8.0360     8.8238     0.0000 
   H  54    8.2327     8.0423     8.3924     8.6958     8.3340     0.0000 
   H  55    9.0098     8.8001     8.9269     9.1782     9.1247     0.7971 
   H  56    3.4020     3.5519     6.4209     7.1102     3.2552     5.1962 
   H  57    4.0852     4.1347     6.4962     7.1339     4.0149     4.3990 
   H  58    3.5153     4.1033     8.0261     8.7853     1.3134     7.1458 
   H  59    3.3739     4.0619     8.2211     8.9992     0.5869     7.9279 
   H  60    6.7849     5.9896     1.6344     0.8924     9.5448     8.6703 
   H  61    7.1146     6.3323     2.2128     1.6310     9.7341     8.0825 
   H  62    6.3338     5.5630     1.7880     1.5201     8.8901     7.4305 
   H  63    9.8662     9.6743     9.7855    10.0145     9.8582     1.6343 
   H  64   10.3174    10.1827    10.5502    10.8087    10.0650     2.2128 
   H  65    9.5947     9.5018    10.1665    10.4819     9.2257     1.7880 
   H  66    4.4776     5.2733     9.6688    10.4656     2.0000    10.2110 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    5.9932     0.0000 
   H  57    5.1961     0.7971     0.0000 
   H  58    7.9279     2.3121     2.9753     0.0000 
   H  59    8.7128     2.9752     3.6918     0.7971     0.0000 
   H  60    9.0869     7.6220     7.5636     9.4237     9.6868     0.0000 
   H  61    8.4483     7.5531     7.4035     9.4949     9.8250     0.8768 
   H  62    7.8499     6.6765     6.5345     8.6259     8.9678     1.2399 
   H  63    0.8924     6.7849     5.9897     8.6313     9.4233     9.8907 
   H  64    1.6309     7.1147     6.3323     8.8002     9.5972    10.7138 
   H  65    1.5200     6.3338     5.5630     7.9520     8.7490    10.4563 
   H  66   10.9923     5.2350     5.9741     3.0652     2.2922    11.2402 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    9.2257     8.6586     0.0000 
   H  64   10.0650     9.4779     0.8768     0.0000 
   H  65    9.8582     9.2164     1.2400     0.8768     0.0000 
   H  66   11.5096    10.6898    11.6864    11.8230    10.9638     0.0000 




ATOMIC CHARGES
   S   1    0.0936824854
   O   2   -0.4632401476
   O   3   -0.4645784017
   O   4   -0.2532602963
   O   5   -0.2485716438
   O   6   -0.1465657914
   O   7   -0.1465657914
   O   8   -0.2507698551
   C   9   -0.0529514623
   C  10   -0.0529514623
   C  11   -0.0499812247
   C  12   -0.0530639934
   C  13   -0.0530639934
   C  14   -0.0499812279
   C  15   -0.0185347824
   C  16   -0.0533058736
   C  17   -0.0533058736
   C  18   -0.0185355901
   C  19    0.0925164673
   C  20   -0.0559109602
   C  21    0.2094253353
   C  22   -0.0559109602
   C  23    0.0924556106
   C  24    0.0799616340
   C  25    0.3346667858
   C  26   -0.0652762791
   C  27    0.3095626734
   C  28   -0.0652762791
   H  29    0.0265297865
   H  30    0.0265297865
   H  31    0.0265297865
   H  32    0.0265297865
   H  33    0.0266331565
   H  34    0.0266331565
   H  35    0.0265283512
   H  36    0.0265283512
   H  37    0.0265283512
   H  38    0.0265283512
   H  39    0.0266331565
   H  40    0.0266331565
   H  41    0.0297903291
   H  42    0.0297903291
   H  43    0.0265200490
   H  44    0.0265200490
   H  45    0.0265200490
   H  46    0.0265200490
   H  47    0.0297903260
   H  48    0.0297903260
   H  49    0.0697259717
   H  50    0.0697259717
   H  51    0.0262646413
   H  52    0.0262646413
   H  53    0.0684550737
   H  54    0.0262646413
   H  55    0.0262646413
   H  56    0.0697251935
   H  57    0.0697251935
   H  58    0.0402760797
   H  59    0.0402760797
   H  60    0.0229775121
   H  61    0.0229775121
   H  62    0.0229775121
   H  63    0.0229775121
   H  64    0.0229775121
   H  65    0.0229775121
   H  66    0.2444910129


BOND ANGLES
   4    1    6   O3  So2   O2     90.000
   4    1    7   O3  So2   O2     90.000
   4    1   21   O3  So2   C3    179.974
   6    1    7   O2  So2   O2    179.974
   6    1   21   O2  So2   C3     90.000
   7    1   21   O2  So2   C3     90.000
  19    2   25   C3   O3   C2    119.999
  23    3   27   C3   O3   C2    120.001
   1    4   66  So2   O3   HO    119.998
  11    9   12   C3   C3   C3    119.999
  11    9   29   C3   C3   HC    159.996
  11    9   30   C3   C3   HC     80.006
  12    9   29   C3   C3   HC     80.006
  12    9   30   C3   C3   HC    159.996
  29    9   30   HC   C3   HC     79.990
  13   10   14   C3   C3   C3    120.001
  13   10   31   C3   C3   HC     79.995
  13   10   32   C3   C3   HC    160.002
  14   10   31   C3   C3   HC    160.004
  14   10   32   C3   C3   HC     79.997
  31   10   32   HC   C3   HC     80.007
   9   11   15   C3   C3   C3    120.001
   9   11   33   C3   C3   HC    160.003
   9   11   34   C3   C3   HC     80.006
  15   11   33   C3   C3   HC     79.996
  15   11   34   C3   C3   HC    159.993
  33   11   34   HC   C3   HC     79.997
   9   12   16   C3   C3   C3    120.001
   9   12   35   C3   C3   HC     80.006
   9   12   36   C3   C3   HC    159.996
  16   12   35   C3   C3   HC    159.993
  16   12   36   C3   C3   HC     80.003
  35   12   36   HC   C3   HC     79.990
  10   13   17   C3   C3   C3    120.001
  10   13   37   C3   C3   HC     80.004
  10   13   38   C3   C3   HC    160.002
  17   13   37   C3   C3   HC    159.996
  17   13   38   C3   C3   HC     79.997
  37   13   38   HC   C3   HC     79.999
  10   14   18   C3   C3   C3    120.001
  10   14   39   C3   C3   HC    159.996
  10   14   40   C3   C3   HC     79.997
  18   14   39   C3   C3   HC     80.004
  18   14   40   C3   C3   HC    160.002
  39   14   40   HC   C3   HC     79.999
  11   15   19   C3   C3   C3    120.001
  11   15   41   C3   C3   HC     79.996
  11   15   42   C3   C3   HC    159.993
  19   15   41   C3   C3   HC    160.003
  19   15   42   C3   C3   HC     80.006
  41   15   42   HC   C3   HC     79.997
  12   16   20   C3   C3   C3    120.001
  12   16   43   C3   C3   HC    159.993
  12   16   44   C3   C3   HC     79.996
  20   16   43   C3   C3   HC     80.006
  20   16   44   C3   C3   HC    160.003
  43   16   44   HC   C3   HC     79.997
  13   17   22   C3   C3   C3    119.998
  13   17   45   C3   C3   HC    160.004
  13   17   46   C3   C3   HC     79.995
  22   17   45   C3   C3   HC     79.998
  22   17   46   C3   C3   HC    160.007
  45   17   46   HC   C3   HC     80.009
  14   18   23   C3   C3   C3    120.001
  14   18   47   C3   C3   HC     80.004
  14   18   48   C3   C3   HC    160.002
  23   18   47   C3   C3   HC    159.996
  23   18   48   C3   C3   HC     79.997
  47   18   48   HC   C3   HC     79.999
   2   19   15   O3   C3   C3    119.999
   2   19   49   O3   C3   HC     80.006
   2   19   50   O3   C3   HC    160.003
  15   19   49   C3   C3   HC    159.996
  15   19   50   C3   C3   HC     79.999
  49   19   50   HC   C3   HC     79.997
  16   20   26   C3   C3   C3    119.999
  16   20   51   C3   C3   HC     79.999
  16   20   52   C3   C3   HC    159.996
  26   20   51   C3   C3   HC    160.003
  26   20   52   C3   C3   HC     80.006
  51   20   52   HC   C3   HC     79.997
   1   21   24  So2   C3   C3    120.001
   1   21   25  So2   C3   C2    120.001
   1   21   53  So2   C3   HC     60.002
  24   21   25   C3   C3   C2    119.998
  24   21   53   C3   C3   HC     59.998
  25   21   53   C2   C3   HC    179.974
  17   22   28   C3   C3   C3    119.998
  17   22   54   C3   C3   HC     79.998
  17   22   55   C3   C3   HC    160.007
  28   22   54   C3   C3   HC    160.004
  28   22   55   C3   C3   HC     79.995
  54   22   55   HC   C3   HC     80.009
   3   23   18   O3   C3   C3    120.001
   3   23   56   O3   C3   HC     79.995
   3   23   57   O3   C3   HC    160.002
  18   23   56   C3   C3   HC    160.004
  18   23   57   C3   C3   HC     79.997
  56   23   57   HC   C3   HC     80.007
  21   24   27   C3   C3   C2    119.998
  21   24   58   C3   C3   HC    160.004
  21   24   59   C3   C3   HC     79.995
  27   24   58   C2   C3   HC     79.998
  27   24   59   C2   C3   HC    160.007
  58   24   59   HC   C3   HC     80.009
   2   25    5   O3   C2   O2    120.001
   2   25   21   O3   C2   C3    120.001
   5   25   21   O2   C2   C3    119.998
  20   26   60   C3   C3   HC     90.001
  20   26   61   C3   C3   HC    179.974
  20   26   62   C3   C3   HC     89.999
  60   26   61   HC   C3   HC     90.000
  60   26   62   HC   C3   HC    179.974
  61   26   62   HC   C3   HC     90.000
   3   27    8   O3   C2   O2    120.001
   3   27   24   O3   C2   C3    119.998
   8   27   24   O2   C2   C3    120.001
  22   28   63   C3   C3   HC     90.000
  22   28   64   C3   C3   HC    179.974
  22   28   65   C3   C3   HC     90.000
  63   28   64   HC   C3   HC     90.000
  63   28   65   HC   C3   HC    179.974
  64   28   65   HC   C3   HC     90.000


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


CHIRAL ATOMS
  59   24   27    8    179.974