Sign In Join Free

Products Information

2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol ID: AN-23939
CAS:78-24-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(CC(COCC(CO)(CO)CO)(CO)CO)CC(CO)(CO)CO	66219
FORMULA: C15H32O10
MASS: 372.4086
EXACT MASS: 372.1995472
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   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    5.4772     2.4494     4.8989     3.4641     0.0000 
   O   6    5.4772     2.4494     3.4641     4.8989     3.4640     0.0000 
   O   7    6.9282     3.4641     5.4773     5.4773     2.4495     2.4495 
   O   8    2.4495     5.4773     3.4641     4.8989     7.7459     6.9282 
   O   9    2.4495     5.4773     4.8989     3.4641     6.9282     7.7459 
   O  10    3.4641     6.9282     5.4772     5.4772     8.8317     8.8317 
   C  11    1.7320     1.7321     1.7320     1.7320     3.8730     3.8730 
   C  12    1.0000     2.6458     2.3941     1.5059     4.5020     4.8715 
   C  13    2.6457     1.0001     1.5059     2.3941     3.4252     2.8754 
   C  14    1.7321     5.1962     3.8730     3.8730     7.1414     7.1414 
   C  15    5.1961     1.7320     3.8730     3.8730     1.7320     1.7320 
   C  16    2.3941     1.5060     2.6457     1.0000     3.0880     3.9415 
   C  17    1.5059     2.3942     1.0000     2.6457     4.7396     4.0576 
   C  18    4.3589     1.0000     2.8754     3.4252     2.3941     1.5059 
   C  19    1.0001     4.3590     3.4252     2.8754     6.1861     6.4600 
   C  20    2.6458     6.0828     4.5020     4.8715     8.1075     7.8910 
   C  21    2.3942     5.7617     4.7396     4.0576     7.4785     7.8694 
   C  22    1.5060     4.7754     3.0880     3.9415     6.9334     6.4863 
   C  23    6.0827     2.6457     4.8715     4.5020     1.5059     2.3941 
   C  24    5.7616     2.3941     4.0576     4.7396     2.6457     1.0000 
   C  25    4.7753     1.5059     3.9415     3.0880     1.0000     2.6457 
   H  26    1.0812     3.1512     2.9877     1.4738     4.7888     5.4486 
   H  27    1.5967     2.4060     2.7470     0.8898     4.0038     4.7733 
   H  28    3.1512     1.0812     1.4739     2.9877     3.4879     2.3262 
   H  29    2.4059     1.5968     0.8898     2.7470     4.0382     3.0908 
   H  30    2.9878     1.4739     3.1512     1.0812     2.5326     3.8955 
   H  31    2.7471     0.8898     2.4059     1.5967     2.7919     3.3217 
   H  32    1.4739     2.9878     1.0812     3.1512     5.3558     4.4635 
   H  33    0.8898     2.7471     1.5967     2.4059     4.9540     4.6156 
   H  34    4.8281     1.5967     3.0908     4.0382     2.7470     0.8898 
   H  35    4.0507     1.0812     2.3263     3.4879     2.9877     1.4738 
   H  36    1.5968     4.8282     4.0382     3.0908     6.5049     7.0049 
   H  37    1.0812     4.0507     3.4879     2.3262     5.7140     6.2772 
   H  38    2.4060     5.7470     4.0038     4.7733     7.8755     7.4344 
   H  39    3.1512     6.5338     4.7888     5.4486     8.6283     8.2276 
   H  40    2.7471     6.1888     4.9540     4.6156     8.0036     8.2035 
   H  41    2.9878     6.2993     5.3558     4.4635     7.9169     8.4521 
   H  42    0.8898     4.2470     2.7919     3.3217     6.3465     6.0860 
   H  43    1.4739     4.4066     2.5326     3.8955     6.6648     5.9715 
   H  44    5.7469     2.4059     4.7733     4.0038     0.8898     2.7470 
   H  45    6.5338     3.1512     5.4487     4.7889     1.4739     2.9877 
   H  46    6.1888     2.7471     4.6157     4.9541     2.4059     1.5967 
   H  47    6.2993     2.9878     4.4636     5.3559     3.1512     1.0812 
   H  48    4.2470     0.8898     3.3217     2.7920     1.5967     2.4059 
   H  49    4.4066     1.4739     3.8956     2.5327     1.0812     3.1512 
   H  50    2.6778     3.0526     0.6201     4.0130     5.5002     3.8121 
   H  51    3.0526     2.6778     4.0130     0.6201     3.1995     5.0947 
   H  52    5.3872     2.6778     5.0947     3.1995     0.6201     4.0130 
   H  53    5.9553     3.0526     3.8121     5.5002     4.0130     0.6201 
   H  54    7.4715     4.0130     6.0859     5.9068     2.6778     3.0526 
   H  55    2.6778     5.3873     3.1995     5.0947     7.7336     6.6400 
   H  56    3.0526     5.9554     5.5002     3.8121     7.2581     8.2704 
   H  57    4.0131     7.4716     5.9068     6.0859     9.4212     9.3065 

              O   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    8.8318     0.0000 
   O   9    8.8318     3.4640     0.0000 
   O  10   10.3923     2.4494     2.4494     0.0000 
   C  11    5.1962     3.8730     3.8730     5.1961     0.0000 
   C  12    6.0828     3.4252     2.8754     4.3589     1.0000     0.0000 
   C  13    4.3590     4.5020     4.8715     6.0827     1.0000     2.0000 
   C  14    8.6603     1.7320     1.7320     1.7320     3.4641     2.6458 
   C  15    1.7321     7.1414     7.1414     8.6602     3.4641     4.3589 
   C  16    4.7754     4.7396     4.0576     5.7616     1.0000     1.4142 
   C  17    5.7617     3.0880     3.9415     4.7753     1.0000     1.4142 
   C  18    2.6458     6.1861     6.4600     7.8102     2.6458     3.6055 
   C  19    7.8103     2.3941     1.5059     2.6457     2.6458     1.7321 
   C  20    9.5394     1.5059     2.3941     1.0000     4.3589     3.6055 
   C  21    9.2011     2.6457     1.0000     1.5059     4.0576     3.1196 
   C  22    8.2061     1.0000     2.6457     2.3941     3.0880     2.5036 
   C  23    1.0001     8.1075     7.8910     9.5393     4.3589     5.1961 
   C  24    1.5060     7.4785     7.8694     9.2010     4.0576     5.0195 
   C  25    2.3942     6.9334     6.4863     8.2060     3.0880     3.8475 
   H  26    6.5338     3.4879     2.3263     4.0507     1.5967     0.6199 
   H  27    5.7470     4.0382     3.0908     4.8281     1.0812     0.6199 
   H  28    4.0507     4.7889     5.4487     6.5338     1.5968     2.5913 
   H  29    4.8282     4.0038     4.7733     5.7469     1.0812     1.9884 
   H  30    4.4066     5.3559     4.4636     6.2993     1.5968     1.9935 
   H  31    4.2470     4.9541     4.6157     6.1888     1.0813     1.8413 
   H  32    6.2993     2.5327     3.8956     4.4066     1.5968     1.7680 
   H  33    6.1888     2.7920     3.3217     4.2470     1.0812     0.9736 
   H  34    2.4060     6.5049     7.0049     8.2505     3.1512     4.1346 
   H  35    3.1512     5.7141     6.2773     7.4597     2.4060     3.4019 
   H  36    8.2506     2.7470     0.8898     2.4059     3.1512     2.1829 
   H  37    7.4597     2.9877     1.4739     3.1512     2.4059     1.4155 
   H  38    9.1797     0.8898     2.7470     1.5967     4.0507     3.4019 
   H  39    9.9726     1.4738     2.9877     1.0812     4.8281     4.1346 
   H  40    9.6465     2.4059     1.5967     0.8898     4.4635     3.5731 
   H  41    9.7178     3.1512     1.0812     1.4739     4.6156     3.6539 
   H  42    7.6995     1.5967     2.4059     2.7471     2.5326     1.8896 
   H  43    7.7886     1.0812     3.1512     2.9878     2.7919     2.3976 
   H  44    1.5968     7.8755     7.4344     9.1796     4.0507     4.8210 
   H  45    1.0812     8.6284     8.2277     9.9726     4.8282     5.6148 
   H  46    0.8898     8.0037     8.2036     9.6465     4.4636     5.3926 
   H  47    1.4739     7.9170     8.4522     9.7178     4.6157     5.5909 
   H  48    2.7471     6.3466     6.0861     7.6995     2.5327     3.3554 
   H  49    2.9878     6.6649     5.9716     7.7886     2.7920     3.4412 
   H  50    5.9554     3.1995     5.0947     5.3872     2.2901     2.8243 
   H  51    5.3873     5.5002     3.8121     5.9553     2.2901     2.1242 
   H  52    3.0526     7.7336     6.6400     8.6530     3.8854     4.3921 
   H  53    2.6778     7.2581     8.2704     9.2527     4.4037     5.4035 
   H  54    0.6200     9.4212     9.3065    10.9336     5.7415     6.6018 
   H  55    8.6531     0.6201     4.0130     3.0526     3.8854     3.5920 
   H  56    9.2528     4.0130     0.6201     2.6778     4.4037     3.4039 
   H  57   10.9337     2.6778     3.0526     0.6201     5.7415     4.9340 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    2.6458     6.9282     0.0000 
   C  16    1.4142     4.0576     3.0880     0.0000 
   C  17    1.4142     3.0880     4.0576     2.0000     0.0000 
   C  18    1.7321     6.0828     1.0000     2.5036     3.1196     0.0000 
   C  19    3.6055     1.0000     6.0828     3.1196     2.5036     5.2915 
   C  20    5.1961     1.0000     7.8102     5.0195     3.8475     6.9282 
   C  21    5.0195     1.0000     7.4785     4.4641     3.8730     6.7029 
   C  22    3.8475     1.0000     6.4863     3.8730     2.4641     5.5742 
   C  23    3.6055     7.8102     1.0000     3.8475     5.0195     2.0000 
   C  24    3.1196     7.4785     1.0000     3.8730     4.4641     1.4142 
   C  25    2.5036     6.4863     1.0000     2.4641     3.8730     1.4142 
   H  26    2.5912     2.4060     4.8281     1.7679     1.9933     4.1346 
   H  27    1.9884     3.1512     4.0507     0.9736     1.8412     3.4019 
   H  28    0.6200     4.8282     2.4059     1.9934     1.7680     1.4155 
   H  29    0.6199     4.0507     3.1512     1.8412     0.9736     2.1829 
   H  30    1.7680     4.6157     2.7919     0.6201     2.5913     2.3976 
   H  31    0.9736     4.4636     2.5326     0.6200     1.9884     1.8896 
   H  32    1.9934     2.7920     4.6156     2.5913     0.6200     3.6539 
   H  33    1.8412     2.5327     4.4635     1.9884     0.6199     3.5731 
   H  34    2.1829     6.5338     1.0812     3.1019     3.4983     0.6199 
   H  35    1.4156     5.7470     1.5967     2.5055     2.7018     0.6199 
   H  36    4.1346     1.0812     6.5338     3.4983     3.1019     5.7858 
   H  37    3.4019     1.5968     5.7469     2.7017     2.5054     5.0192 
   H  38    4.8210     1.0812     7.4597     4.7987     3.4333     6.5469 
   H  39    5.6147     1.5967     8.2505     5.5432     4.2300     7.3421 
   H  40    5.3925     1.0812     7.9169     4.9551     4.1586     7.1033 
   H  41    5.5908     1.5968     8.0036     4.9551     4.4783     7.2550 
   H  42    3.3553     1.0813     5.9715     3.2731     2.0286     5.0873 
   H  43    3.4411     1.5968     6.0860     3.6707     2.0286     5.1443 
   H  44    3.4019     7.4597     1.0812     3.4333     4.7987     1.9884 
   H  45    4.1347     8.2506     1.5968     4.2301     5.5433     2.5913 
   H  46    3.5732     7.9170     1.0813     4.1587     4.9551     1.8413 
   H  47    3.6540     8.0037     1.5968     4.4784     4.9552     1.9935 
   H  48    1.8897     5.9716     1.0812     2.0287     3.2732     0.9736 
   H  49    2.3976     6.0861     1.5968     2.0287     3.6708     1.7680 
   H  50    2.1242     3.8854     4.4037     3.2380     1.4158     3.4039 
   H  51    2.8243     4.4037     3.8854     1.4158     3.2380     3.5920 
   H  52    3.5920     6.9964     2.2901     3.0021     4.8146     2.8243 
   H  53    3.4039     7.5855     2.2901     4.5330     4.4985     2.1242 
   H  54    4.9340     9.2024     2.2901     5.2626     6.3431     3.2380 
   H  55    4.3921     2.2901     6.9964     4.8146     3.0021     6.0181 
   H  56    5.4035     2.2901     7.5855     4.4985     4.5330     6.9478 
   H  57    6.6018     2.2901     9.2024     6.3431     5.2626     8.3334 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.4142     1.4142     0.0000 
   C  22    1.4142     1.4142     2.0000     0.0000 
   C  23    6.9282     8.7177     8.3023     7.4210     0.0000 
   C  24    6.7029     8.3023     8.1152     6.9282     1.4142     0.0000 
   C  25    5.5742     7.4210     6.9282     6.1760     1.4142     2.0000 
   H  26    1.4156     3.4019     2.7018     2.5055     5.6147     5.5432 
   H  27    2.1829     4.1346     3.4983     3.1019     4.8210     4.7987 
   H  28    4.1347     5.6148     5.5433     4.2301     3.4019     2.7017 
   H  29    3.4019     4.8210     4.7987     3.4333     4.1346     3.4983 
   H  30    3.6540     5.5909     4.9552     4.4784     3.4411     3.6707 
   H  31    3.5732     5.3926     4.9551     4.1587     3.3553     3.2731 
   H  32    2.3976     3.4412     3.6708     2.0287     5.5908     4.9551 
   H  33    1.8897     3.3554     3.2732     2.0287     5.3925     4.9551 
   H  34    5.7858     7.3421     7.2000     5.9617     1.9884     0.9736 
   H  35    5.0193     6.5469     6.4327     5.1648     2.5912     1.7679 
   H  36    0.6199     1.9884     0.9736     1.8412     7.3421     7.2000 
   H  37    0.6200     2.5913     1.7680     1.9934     6.5468     6.4326 
   H  38    1.9884     0.6199     1.8412     0.9736     8.3923     7.8965 
   H  39    2.5912     0.6199     1.9933     1.7679     9.1780     8.6934 
   H  40    1.8412     0.9736     0.6199     1.9884     8.7692     8.5082 
   H  41    1.9934     1.7680     0.6200     2.5913     8.8024     8.6690 
   H  42    0.9736     1.8413     1.9884     0.6200     6.8875     6.4655 
   H  43    1.7680     1.9935     2.5913     0.6201     7.0438     6.4655 
   H  44    6.5469     8.3923     7.8965     7.1372     0.6199     1.8412 
   H  45    7.3422     9.1781     8.6935     7.9100     0.6200     1.9934 
   H  46    7.1034     8.7693     8.5083     7.4139     0.9736     0.6200 
   H  47    7.2551     8.8025     8.6691     7.4139     1.7680     0.6201 
   H  48    5.0874     6.8876     6.4656     5.6140     1.8412     1.9884 
   H  49    5.1444     7.0439     6.4656     5.8547     1.9934     2.5913 
   H  50    3.5920     4.3921     4.8146     3.0021     5.4035     4.4985 
   H  51    3.4039     5.4035     4.4985     4.5330     4.3921     4.8146 
   H  52    6.0181     7.9800     7.2551     6.8746     2.1242     3.2380 
   H  53    6.9478     8.2950     8.3491     6.8827     2.8243     1.4158 
   H  54    8.3334    10.0957     9.7131     8.7763     1.4158     2.1242 
   H  55    2.8243     2.1242     3.2380     1.4158     7.9800     7.2551 
   H  56    2.1242     2.8243     1.4158     3.2380     8.2950     8.3491 
   H  57    3.2380     1.4158     2.1242     2.8243    10.0957     9.7131 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    4.2300     0.0000 
   H  27    3.4333     0.7970     0.0000 
   H  28    2.5054     3.1934     2.6080     0.0000 
   H  29    3.1019     2.6080     2.1624     0.7971     0.0000 
   H  30    2.0286     2.2582     1.4713     2.2581     2.2963     0.0000 
   H  31    2.0286     2.2963     1.5291     1.4712     1.5291     0.7971 
   H  32    4.4783     2.2581     2.2963     2.2582     1.4712     3.1936 
   H  33    4.1586     1.4712     1.5290     2.2963     1.5290     2.6081 
   H  34    1.8412     4.6860     3.9751     1.7320     2.5291     3.0170 
   H  35    1.9933     3.9751     3.3038     0.9350     1.7321     2.5525 
   H  36    5.9617     1.7321     2.5291     4.6861     3.9751     3.9822 
   H  37    5.1647     0.9350     1.7320     3.9751     3.3037     3.1877 
   H  38    7.1372     3.3038     3.9751     5.1962     4.3991     5.3935 
   H  39    7.9099     3.9751     4.6860     5.9932     5.1961     6.1275 
   H  40    7.4138     3.2148     4.0038     5.8832     5.1141     5.4724 
   H  41    7.4138     3.1877     3.9821     6.1275     5.3934     5.4140 
   H  42    5.6139     1.8921     2.4834     3.7878     2.9998     3.8730 
   H  43    5.8546     2.5525     3.0170     3.7649     2.9708     4.2892 
   H  44    0.9736     5.1961     4.3991     3.3037     3.9751     2.9708 
   H  45    1.7680     5.9932     5.1962     3.9751     4.6861     3.7649 
   H  46    1.9884     5.8832     5.1142     3.2148     4.0039     3.8730 
   H  47    2.5913     6.1275     5.3935     3.1877     3.9822     4.2892 
   H  48    0.6199     3.7878     2.9999     1.8921     2.4835     1.7112 
   H  49    0.6200     3.7649     2.9709     2.5525     3.0171     1.5142 
   H  50    4.5330     3.3814     3.2477     2.0382     1.5097     3.7600 
   H  51    3.0021     2.0381     1.5097     3.3814     3.2477     1.2046 
   H  52    1.4158     4.6042     3.8459     3.7541     4.2120     2.3994 
   H  53    3.2380     5.9925     5.3399     2.8235     3.5508     4.5079 
   H  54    2.8243     7.0291     6.2361     4.6496     5.4201     4.8529 
   H  55    6.8746     3.7541     4.2120     4.6043     3.8459     5.4347 
   H  56    6.8827     2.8236     3.5508     5.9926     5.3399     4.8541 
   H  57    8.7763     4.6497     5.4201     7.0292     6.2361     6.8904 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6081     0.0000 
   H  33    2.1625     0.7971     0.0000 
   H  34    2.4834     3.9821     4.0038     0.0000 
   H  35    1.8921     3.1877     3.2148     0.7970     0.0000 
   H  36    4.0039     3.0171     2.4835     6.3024     5.5500     0.0000 
   H  37    3.2148     2.5525     1.8921     5.5499     4.8118     0.7971 
   H  38    5.1142     2.9709     2.9999     6.9282     6.1312     2.1624 
   H  39    5.8832     3.7649     3.7878     7.7252     6.9282     2.6080 
   H  40    5.4140     3.8730     3.5881     7.5742     6.7935     1.5290 
   H  41    5.4724     4.2892     3.8730     7.7655     7.0062     1.4712 
   H  42    3.5881     1.7112     1.5142     5.5091     4.7161     1.5291 
   H  43    3.8730     1.5142     1.7112     5.4933     4.6976     2.2963 
   H  44    2.9998     5.3934     5.1141     2.1624     2.6080     6.9282 
   H  45    3.7878     6.1275     5.8832     2.6080     3.1934     7.7253 
   H  46    3.5881     5.4724     5.4140     1.5291     2.2963     7.5743 
   H  47    3.8730     5.4140     5.4724     1.4713     2.2582     7.7656 
   H  48    1.5142     3.8730     3.5881     1.5290     1.4712     5.5092 
   H  49    1.7112     4.2892     3.8730     2.2963     2.2581     5.4934 
   H  50    3.0232     1.2045     1.9203     3.5508     2.8236     4.2120 
   H  51    1.9203     3.7600     3.0231     4.2120     3.7541     3.5508 
   H  52    2.8273     5.4346     4.9535     3.2477     3.3814     6.2854 
   H  53    3.9145     4.8541     5.0792     1.5097     2.0381     7.5077 
   H  54    4.7607     6.8903     6.7529     3.0231     3.7599     8.7550 
   H  55    4.9536     2.3995     2.8274     6.2854     5.5079     3.2477 
   H  56    5.0793     4.5080     3.9146     7.5077     6.7976     1.5097 
   H  57    6.7530     4.8530     4.7608     8.7550     7.9605     3.0231 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.6080     0.0000 
   H  39    3.1934     0.7970     0.0000 
   H  40    2.2963     1.5290     1.4712     0.0000 
   H  41    2.2582     2.2963     2.2581     0.7971     0.0000 
   H  42    1.4712     1.5291     2.2963     2.1625     2.6081     0.0000 
   H  43    2.2581     1.4713     2.2582     2.6081     3.1936     0.7971 
   H  44    6.1311     8.1013     8.8770     8.3860     8.3756     6.5807 
   H  45    6.9282     8.8771     9.6562     9.1817     9.1723     7.3605 
   H  46    6.7935     8.3861     9.1817     8.9272     9.0455     6.9282 
   H  47    7.0062     8.3757     9.1723     9.0455     9.2313     6.9739 
   H  48    4.7161     6.5808     7.3605     6.9282     6.9739     5.0653 
   H  49    4.6976     6.8001     7.5572     6.9739     6.9282     5.2710 
   H  50    3.7541     3.8459     4.6042     4.9535     5.4346     2.8273 
   H  51    2.8235     5.3399     5.9925     5.0792     4.8541     3.9145 
   H  52    5.5078     7.7929     8.5241     7.8039     7.6592     6.2717 
   H  53    6.7976     7.8136     8.6006     8.6570     8.9410     6.5171 
   H  54    7.9604     9.7497    10.5403    10.1733    10.2168     8.2589 
   H  55    3.3814     1.5097     2.0381     3.0231     3.7600     1.9203 
   H  56    2.0382     3.2477     3.3814     1.9203     1.2045     3.0232 
   H  57    3.7600     1.9203     1.2046     1.5097     2.0382     3.2478 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.8001     0.0000 
   H  45    7.5572     0.7971     0.0000 
   H  46    6.9739     1.5291     1.4712     0.0000 
   H  47    6.9282     2.2963     2.2581     0.7971     0.0000 
   H  48    5.2710     1.5290     2.2963     2.1625     2.6081     0.0000 
   H  49    5.5839     1.4712     2.2582     2.6081     3.1936     0.7971 
   H  50    2.3994     5.3399     5.9926     5.0793     4.8541     3.9146 
   H  51    4.5079     3.8459     4.6043     4.9536     5.4347     2.8274 
   H  52    6.6582     1.5097     2.0382     3.0232     3.7600     1.9203 
   H  53    6.3432     3.2477     3.3814     1.9203     1.2046     3.0231 
   H  54    8.3716     1.9203     1.2045     1.5096     2.0381     3.2477 
   H  55    1.2046     7.7929     8.5242     7.8040     7.6593     6.2718 
   H  56    3.7600     7.8136     8.6007     8.6571     8.9411     6.5172 
   H  57    3.3815     9.7497    10.5404    10.1734    10.2169     8.2590 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.5080     0.0000 
   H  51    2.3995     4.5802     0.0000 
   H  52    1.2045     5.7091     2.8441     0.0000 
   H  53    3.7600     4.0841     5.7091     4.5802     0.0000 
   H  54    3.3814     6.5704     5.7661     3.2387     3.2387     0.0000 
   H  55    6.6583     2.8441     5.7091     7.7709     6.9282     9.2538 
   H  56    6.3433     5.7091     4.0841     6.9282     8.8073     9.7069 
   H  57    8.3717     5.7661     6.5704     9.2538     9.7069    11.4830 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    4.5802     0.0000 
   H  57    3.2387     3.2387     0.0000 



ATOMIC CHARGES
   O   1   -0.3782042173
   O   2   -0.3782042173
   O   3   -0.3942289394
   O   4   -0.3942289394
   O   5   -0.3942290457
   O   6   -0.3942290457
   O   7   -0.3942290457
   O   8   -0.3942290457
   O   9   -0.3942290457
   O  10   -0.3942290457
   C  11    0.0633727276
   C  12    0.0596270343
   C  13    0.0596270343
   C  14    0.0631185977
   C  15    0.0631185977
   C  16    0.0561560097
   C  17    0.0561560097
   C  18    0.0596188995
   C  19    0.0596188995
   C  20    0.0561478738
   C  21    0.0561478738
   C  22    0.0561478738
   C  23    0.0561478738
   C  24    0.0561478738
   C  25    0.0561478738
   H  26    0.0567439403
   H  27    0.0567439403
   H  28    0.0567439403
   H  29    0.0567439403
   H  30    0.0564754123
   H  31    0.0564754123
   H  32    0.0564754123
   H  33    0.0564754123
   H  34    0.0567438382
   H  35    0.0567438382
   H  36    0.0567438382
   H  37    0.0567438382
   H  38    0.0564753104
   H  39    0.0564753104
   H  40    0.0564753104
   H  41    0.0564753104
   H  42    0.0564753104
   H  43    0.0564753104
   H  44    0.0564753104
   H  45    0.0564753104
   H  46    0.0564753104
   H  47    0.0564753104
   H  48    0.0564753104
   H  49    0.0564753104
   H  50    0.2094228812
   H  51    0.2094228812
   H  52    0.2094228807
   H  53    0.2094228807
   H  54    0.2094228807
   H  55    0.2094228807
   H  56    0.2094228807
   H  57    0.2094228807


BOND ANGLES
  12    1   19   C3   O3   C3    120.001
  13    2   18   C3   O3   C3    120.001
  17    3   50   C3   O3   HO    120.002
  16    4   51   C3   O3   HO    120.002
  25    5   52   C3   O3   HO    120.002
  24    6   53   C3   O3   HO    120.002
  23    7   54   C3   O3   HO    120.000
  22    8   55   C3   O3   HO    120.002
  21    9   56   C3   O3   HO    120.002
  20   10   57   C3   O3   HO    120.002
  12   11   13   C3   C3   C3    179.974
  12   11   16   C3   C3   C3     90.000
  12   11   17   C3   C3   C3     90.000
  13   11   16   C3   C3   C3     90.000
  13   11   17   C3   C3   C3     90.000
  16   11   17   C3   C3   C3    179.974
   1   12   11   O3   C3   C3    119.999
   1   12   26   O3   C3   HC     80.000
   1   12   27   O3   C3   HC    160.002
  11   12   26   C3   C3   HC    160.002
  11   12   27   C3   C3   HC     80.000
  26   12   27   HC   C3   HC     80.002
   2   13   11   O3   C3   C3    120.001
   2   13   28   O3   C3   HC     79.990
   2   13   29   O3   C3   HC    159.999
  11   13   28   C3   C3   HC    160.009
  11   13   29   C3   C3   HC     80.000
  28   13   29   HC   C3   HC     80.009
  19   14   20   C3   C3   C3    179.974
  19   14   21   C3   C3   C3     90.000
  19   14   22   C3   C3   C3     90.000
  20   14   21   C3   C3   C3     90.000
  20   14   22   C3   C3   C3     90.000
  21   14   22   C3   C3   C3    179.974
  18   15   23   C3   C3   C3    179.974
  18   15   24   C3   C3   C3     90.000
  18   15   25   C3   C3   C3     90.000
  23   15   24   C3   C3   C3     90.000
  23   15   25   C3   C3   C3     90.000
  24   15   25   C3   C3   C3    179.974
   4   16   11   O3   C3   C3    119.999
   4   16   30   O3   C3   HC     79.999
   4   16   31   O3   C3   HC    159.996
  11   16   30   C3   C3   HC    160.003
  11   16   31   C3   C3   HC     80.006
  30   16   31   HC   C3   HC     79.997
   3   17   11   O3   C3   C3    119.999
   3   17   32   O3   C3   HC     79.993
   3   17   33   O3   C3   HC    160.002
  11   17   32   C3   C3   HC    160.009
  11   17   33   C3   C3   HC     80.000
  32   17   33   HC   C3   HC     80.009
   2   18   15   O3   C3   C3    119.999
   2   18   34   O3   C3   HC    160.002
   2   18   35   O3   C3   HC     80.000
  15   18   34   C3   C3   HC     80.000
  15   18   35   C3   C3   HC    160.002
  34   18   35   HC   C3   HC     80.002
   1   19   14   O3   C3   C3    120.001
   1   19   36   O3   C3   HC    159.999
   1   19   37   O3   C3   HC     79.990
  14   19   36   C3   C3   HC     80.000
  14   19   37   C3   C3   HC    160.009
  36   19   37   HC   C3   HC     80.009
  10   20   14   O3   C3   C3    119.999
  10   20   38   O3   C3   HC    160.002
  10   20   39   O3   C3   HC     80.000
  14   20   38   C3   C3   HC     80.000
  14   20   39   C3   C3   HC    160.002
  38   20   39   HC   C3   HC     80.002
   9   21   14   O3   C3   C3    119.999
   9   21   40   O3   C3   HC    160.002
   9   21   41   O3   C3   HC     79.993
  14   21   40   C3   C3   HC     80.000
  14   21   41   C3   C3   HC    160.009
  40   21   41   HC   C3   HC     80.009
   8   22   14   O3   C3   C3    119.999
   8   22   42   O3   C3   HC    159.996
   8   22   43   O3   C3   HC     79.999
  14   22   42   C3   C3   HC     80.006
  14   22   43   C3   C3   HC    160.003
  42   22   43   HC   C3   HC     79.997
   7   23   15   O3   C3   C3    120.001
   7   23   44   O3   C3   HC    159.999
   7   23   45   O3   C3   HC     79.990
  15   23   44   C3   C3   HC     80.000
  15   23   45   C3   C3   HC    160.009
  44   23   45   HC   C3   HC     80.009
   6   24   15   O3   C3   C3    119.999
   6   24   46   O3   C3   HC    159.996
   6   24   47   O3   C3   HC     79.999
  15   24   46   C3   C3   HC     80.006
  15   24   47   C3   C3   HC    160.003
  46   24   47   HC   C3   HC     79.997
   5   25   15   O3   C3   C3    119.999
   5   25   48   O3   C3   HC    160.002
   5   25   49   O3   C3   HC     79.993
  15   25   48   C3   C3   HC     80.000
  15   25   49   C3   C3   HC    160.009
  48   25   49   HC   C3   HC     80.009


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