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[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoate
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl 2,6-dimethoxybenzoate ID: AN-35644
CAS:85643-19-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1c(COC(=O)c2c(OC)cccc2OC)cc(O)cc1)CO	158845
FORMULA: C22H26O11
MASS: 466.4352
EXACT MASS: 466.1475117
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    3.0000     3.4641     0.0000 
   O   4    2.6457     4.0000     2.0000     0.0000 
   O   5    2.6458     2.0000     2.0000     3.4641     0.0000 
   O   6    2.6458     4.3590     3.6056     1.7321     4.5826     0.0000 
   O   7    4.5826     2.9999     6.2450     6.9999     4.3589     7.2111 
   O   8    4.3589     4.0000     7.2111     6.9282     6.0000     6.2450 
   O   9    5.1962     3.4641     6.0000     7.2111     4.0000     7.8103 
   O  10    6.9282     5.1961     7.5498     8.8881     5.5677     9.5394 
   O  11    6.0000     4.5826     7.9373     8.5440     6.0828     8.5441 
   C  12    2.0000     2.6458     1.0000     1.7320     1.7321     3.0000 
   C  13    1.7320     3.0000     1.7320     1.0000     2.6458     2.0000 
   C  14    1.7320     1.7321     1.7320     2.6457     1.0001     3.6055 
   C  15    1.0000     2.6458     2.6457     1.7320     3.0000     1.7321 
   C  16    1.0000     1.0001     2.6457     2.9999     1.7321     3.4641 
   C  17    1.7320     3.4641     3.4641     2.0000     4.0000     1.0001 
   C  18    2.0000     1.0000     4.3589     4.5826     3.0000     4.5826 
   C  19    3.0000     1.7320     5.1962     5.5677     3.6055     5.5678 
   C  20    1.7320     1.7321     4.5826     4.3589     3.6056     4.0000 
   C  21    3.6055     2.0000     5.2915     6.0000     3.4641     6.2450 
   C  22    3.6056     2.6457     6.0828     6.2450     4.5826     6.0000 
   C  23    2.6457     2.6458     5.5678     5.1961     4.5826     4.5826 
   C  24    3.4641     3.0000     6.2450     6.0828     5.0000     5.5678 
   C  25    5.2915     3.6055     6.5575     7.5498     4.5826     7.9373 
   C  26    6.2450     4.5826     7.5499     8.5440     5.5677     8.8882 
   C  27    7.0000     5.2915     8.0000     9.1651     6.0000     9.6437 
   C  28    6.5575     5.0000     8.1854     9.0000     6.2450     9.1652 
   C  29    7.9372     6.2449     9.0000    10.1488     6.9999    10.5830 
   C  30    7.5498     6.0000     9.1651    10.0000     7.2111    10.1489 
   C  31    8.1853     6.5574     9.5394    10.5356     7.5498    10.8166 
   C  32    7.8102     6.0827     8.1853     9.6436     6.2449    10.3923 
   C  33    6.5575     5.2915     8.7178     9.1651     6.9282     9.0001 
   H  34    2.3716     2.6008     0.8743     2.2901     1.2347     3.6201 
   H  35    2.2901     3.3533     1.2346     0.8743     2.6009     2.3716 
   H  36    1.8397     1.2347     2.2901     3.2380     0.8743     4.0602 
   H  37    0.8743     2.6009     3.2380     2.2901     3.3533     1.8397 
   H  38    1.6200     0.8743     2.6009     3.3533     1.2347     4.0131 
   H  39    1.4155     3.1022     3.7220     2.5068     3.9399     1.5968 
   H  40    2.1829     3.8918     4.0761     2.5068     4.5875     1.0812 
   H  41    3.3533     3.5191     0.6201     2.6200     1.7732     4.2101 
   H  42    3.1407     4.3433     1.7732     0.6200     3.5191     2.2901 
   H  43    2.8292     1.7732     2.6200     4.0130     0.6200     5.0105 
   H  44    3.1408     4.8708     4.2100     2.2901     5.1928     0.6200 
   H  45    1.2347     1.8397     4.2029     3.7979     3.4849     3.3800 
   H  46    3.1102     1.4332     4.6716     5.4215     2.8556     5.7557 
   H  47    3.8981     2.1943     5.2293     6.1381     3.3038     6.5415 
   H  48    4.2100     3.1407     6.6018     6.8428     5.0104     6.6200 
   H  49    2.8292     3.1408     5.8193     5.2330     5.0104     4.4187 
   H  50    4.8708     4.3433     7.6540     7.4716     6.3328     6.8429 
   H  51    8.4158     6.7055     9.3255    10.5567     7.3297    11.0592 
   H  52    7.8169     6.3328     9.5825    10.3239     7.6540    10.3791 
   H  53    8.7923     7.1725    10.1570    11.1537     8.1660    11.4195 
   H  54    7.5557     5.8448     7.7374     9.2664     5.8322    10.0966 
   H  55    8.3705     6.6486     8.6142    10.1333     6.7055    10.9337 
   H  56    8.1043     6.3722     8.6545    10.0449     6.6897    10.7158 
   H  57    7.0589     5.7166     9.1010     9.6424     7.2581     9.5420 
   H  58    6.9530     5.7745     9.2231     9.5825     7.4716     9.3255 
   H  59    6.0780     4.9080     8.3631     8.7059     6.6399     8.4688 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.6055     0.0000 
   O   9    1.7321     5.2915     0.0000 
   O  10    3.0000     6.5574     1.7320     0.0000 
   O  11    1.7321     3.6055     3.0000     3.4641     0.0000 
   C  12    5.5677     6.2450     5.5678     7.2111     7.2111     0.0000 
   C  13    6.0000     6.0828     6.2450     7.9372     7.5499     1.0000 
   C  14    4.5826     5.5678     4.5826     6.2450     6.2450     1.0000 
   C  15    5.5677     5.1962     6.0828     7.8102     7.0000     1.7320 
   C  16    4.0000     4.5826     4.3590     6.0828     5.5678     1.7320 
   C  17    6.2449     5.2915     6.9282     8.6602     7.5498     2.6457 
   C  18    2.6457     3.0000     3.6055     5.2915     4.0000     3.4641 
   C  19    1.7320     2.6457     3.0000     4.5826     3.0000     4.3589 
   C  20    3.4641     2.6458     4.5826     6.2450     4.5826     3.6055 
   C  21    1.0000     3.4641     2.0000     3.6055     2.6458     4.5826 
   C  22    2.0000     1.7320     3.6056     5.0000     2.6458     5.1962 
   C  23    3.6055     1.7321     5.0001     6.5575     4.3590     4.5826 
   C  24    2.9999     1.0000     4.5826     6.0000     3.4641     5.2915 
   C  25    1.0001     4.5826     1.0000     2.0000     2.0000     6.0000 
   C  26    1.7321     5.0000     1.7320     1.7320     1.7320     7.0000 
   C  27    2.6458     6.0000     2.0000     1.0000     2.6457     7.5498 
   C  28    2.0000     4.5826     2.6457     2.6457     1.0000     7.5499 
   C  29    3.4641     6.5574     2.9999     1.7320     2.9999     8.5440 
   C  30    3.0000     5.2915     3.4641     3.0000     1.7320     8.5440 
   C  31    3.6055     6.2449     3.6055     2.6457     2.6457     9.0000 
   C  32    4.0000     7.5498     2.6457     1.0000     4.3589     7.9372 
   C  33    2.6458     3.4641     4.0000     4.3589     1.0000     7.9373 
   H  34    5.3762     6.4222     5.2004     6.7958     7.0643     0.6201 
   H  35    6.3328     6.6486     6.4222     8.0774     7.9350     0.8743 
   H  36    3.9754     5.2004     3.9755     5.6519     5.6519     1.6200 
   H  37    5.3762     4.6695     6.0634     7.7951     6.7115     2.2901 
   H  38    3.7288     4.8212     3.8787     5.5843     5.3763     1.8397 
   H  39    5.7556     4.6716     6.5469     8.2753     7.0009     2.8113 
   H  40    6.5415     5.2294     7.3422     9.0712     7.7497     3.2657 
   H  41    6.1257     7.4070     5.7153     7.1975     7.8437     1.4158 
   H  42    7.3296     7.4716     7.4070     9.0478     8.9210     1.8396 
   H  43    3.7979     5.7153     3.3800     4.9562     5.5285     2.2901 
   H  44    7.6540     6.4222     8.3334    10.0650     8.9210     3.6200 
   H  45    4.0130     3.1408     5.0105     6.7055     5.1928     3.2069 
   H  46    1.5967     3.7220     2.1944     3.8981     3.2657     3.9717 
   H  47    1.0812     4.0760     1.4333     3.1102     2.8113     4.6147 
   H  48    1.7732     1.8396     3.4849     4.7206     2.0699     5.7415 
   H  49    4.2100     1.8397     5.6200     7.1725     4.8708     4.8212 
   H  50    3.4849     0.6200     5.2100     6.3470     3.2070     6.7056 
   H  51    4.0131     7.1725     3.3533     1.8397     3.6200     8.9210 
   H  52    3.3533     5.2100     4.0130     3.6200     1.8396     8.9210 
   H  53    4.2101     6.7055     4.2100     3.1408     3.1408     9.6200 
   H  54    4.0477     7.6457     2.5120     1.1766     4.6402     7.5459 
   H  55    4.6201     8.1660     3.2380     1.6200     4.9340     8.4158 
   H  56    4.0478     7.5040     2.9082     1.1766     4.1517     8.3563 
   H  57    2.9083     4.0841     4.0478     4.1517     1.1766     8.3563 
   H  58    3.2380     3.5191     4.6200     4.9340     1.6200     8.4158 
   H  59    2.5121     2.8441     4.0478     4.6402     1.1766     7.5460 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    2.0000     1.0000     1.7320     0.0000 
   C  17    1.7320     2.9999     1.0000     2.6457     0.0000 
   C  18    3.6056     2.6458     3.0000     1.7321     3.6055     0.0000 
   C  19    4.5826     3.4641     4.0000     2.6458     4.5826     1.0000 
   C  20    3.4641     3.0000     2.6457     2.0000     2.9999     1.0001 
   C  21    5.0000     3.6056     4.5826     3.0000     5.2915     1.7320 
   C  22    5.2915     4.3589     4.5826     3.4641     5.0000     1.7320 
   C  23    4.3589     4.0000     3.4641     3.0000     3.6055     1.7321 
   C  24    5.1962     4.5826     4.3589     3.6056     4.5826     2.0000 
   C  25    6.5575     5.0001     6.2450     4.5826     7.0000     3.4641 
   C  26    7.5498     6.0000     7.2111     5.5678     7.9372     4.3589 
   C  27    8.1853     6.5575     7.9372     6.2450     8.7177     5.1961 
   C  28    8.0000     6.5575     7.5498     6.0000     8.1853     4.5826 
   C  29    9.1651     7.5498     8.8881     7.2111     9.6436     6.0827 
   C  30    9.0000     7.5499     8.5440     7.0000     9.1651     5.5677 
   C  31    9.5393     8.0000     9.1651     7.5498     9.8488     6.2449 
   C  32    8.7177     7.0000     8.6602     6.9282     9.5393     6.2449 
   C  33    8.1854     7.0000     7.5499     6.2450     8.0000     4.5826 
   H  34    1.6200     0.8743     2.2901     1.8397     3.2380     3.5191 
   H  35    0.6200     1.8396     1.6200     2.3715     2.2901     4.0601 
   H  36    2.2901     0.6201     2.3716     0.8743     3.3533     2.2146 
   H  37    1.6200     2.3715     0.6200     1.8396     0.8743     2.7431 
   H  38    2.3716     0.8743     2.2901     0.6201     3.2380     1.8397 
   H  39    2.0295     2.9560     1.0812     2.4059     0.6199     3.1102 
   H  40    2.3451     3.5888     1.5968     3.1512     0.6200     3.8982 
   H  41    2.2901     1.8397     3.1408     2.8292     4.0130     4.4726 
   H  42    1.4158     2.8291     2.2901     3.3532     2.6200     5.0104 
   H  43    3.1408     1.4158     3.3533     1.8397     4.3433     2.7431 
   H  44    2.6200     4.2100     2.2901     4.0130     1.4158     5.0105 
   H  45    2.9435     2.7431     2.0699     1.7732     2.3800     1.4158 
   H  46    4.4225     2.9899     4.0630     2.4267     4.8263     1.4155 
   H  47    5.1440     3.6167     4.8384     3.1671     5.6192     2.1828 
   H  48    5.8808     4.8708     5.1927     4.0130     5.6199     2.2900 
   H  49    4.4726     4.3433     3.5191     3.3533     3.4849     2.2901 
   H  50    6.6018     5.9770     5.7415     5.0104     5.8808     3.3533 
   H  51    9.5825     7.9351     9.3512     7.6541    10.1333     6.6018 
   H  52    9.3254     7.9350     8.8161     7.3297     9.3863     5.8193 
   H  53   10.1570     8.6201     9.7747     8.1661    10.4482     6.8428 
   H  54    8.3630     6.6344     8.3674     6.6399     9.2743     6.1021 
   H  55    9.2230     7.4970     9.2024     7.4716    10.0957     6.8428 
   H  56    9.1009     7.3996     8.9863     7.2581     9.8363     6.4445 
   H  57    8.6546     7.3996     8.0562     6.6899     8.5426     5.0675 
   H  58    8.6142     7.4970     7.9350     6.7056     8.3273     5.0104 
   H  59    7.7374     6.6344     7.0617     5.8323     7.4695     4.1339 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0000     2.6458     0.0000 
   C  22    1.0000     2.0000     1.7320     0.0000 
   C  23    2.0000     1.0000     3.0000     1.7321     0.0000 
   C  24    1.7320     1.7321     2.6457     1.0000     1.0001     0.0000 
   C  25    2.6458     4.3590     1.7321     3.0000     4.5826     4.0000 
   C  26    3.4641     5.1962     2.6458     3.6055     5.2915     4.5826 
   C  27    4.3589     6.0828     3.4641     4.5826     6.2450     5.5677 
   C  28    3.6055     5.2915     3.0000     3.4641     5.1962     4.3589 
   C  29    5.1961     6.9282     4.3589     5.2915     7.0000     6.2449 
   C  30    4.5826     6.2450     4.0000     4.3589     6.0828     5.1961 
   C  31    5.2915     7.0000     4.5826     5.1961     6.9282     6.0827 
   C  32    5.5677     7.2111     4.5826     6.0000     7.5498     6.9999 
   C  33    3.6056     5.0001     3.4641     3.0000     4.5826     3.6055 
   H  34    4.3318     3.8242     4.4186     5.2330     4.8212     5.4428 
   H  35    5.0104     4.0130     5.3371     5.7745     4.9340     5.7415 
   H  36    2.9435     2.7431     3.0074     3.8787     3.7289     4.2029 
   H  37    3.7289     2.2145     4.4186     4.2029     2.9435     3.8787 
   H  38    2.6008     2.3716     2.7430     3.5191     3.3533     3.8242 
   H  39    4.0630     2.4267     4.8263     4.4225     2.9898     3.9717 
   H  40    4.8385     3.1671     5.6193     5.1441     3.6167     4.6148 
   H  41    5.2330     4.8212     5.2100     6.1648     5.8193     6.4222 
   H  42    5.9770     4.8707     6.3328     6.7055     5.7414     6.6018 
   H  43    3.2069     3.4849     2.9435     4.2029     4.4187     4.7206 
   H  44    5.9770     4.3433     6.7055     6.3328     4.8212     5.8193 
   H  45    2.2901     0.6200     3.1408     2.6200     1.4158     2.2901 
   H  46    1.0812     2.4060     0.6199     2.0295     2.9561     2.8113 
   H  47    1.5967     3.1512     0.6199     2.3450     3.5888     3.2656 
   H  48    1.4158     2.6200     1.8397     0.6200     2.2901     1.4157 
   H  49    2.6200     1.4158     3.6200     2.2901     0.6200     1.4158 
   H  50    2.8292     3.1408     3.5191     1.8397     2.2901     1.4158 
   H  51    5.7415     7.4716     4.8708     5.8809     7.5793     6.8428 
   H  52    4.8212     6.4222     4.3433     4.4726     6.1648     5.2330 
   H  53    5.8809     7.5793     5.1928     5.7415     7.4716     6.6018 
   H  54    5.5054     7.0878     4.5067     6.0319     7.5040     7.0273 
   H  55    6.1810     7.8144     5.1928     6.6200     8.1661     7.6200 
   H  56    5.6972     7.3846     4.7390     6.0319     7.6458     7.0273 
   H  57    4.0751     5.5457     3.8121     3.5505     5.1725     4.2047 
   H  58    4.0601     5.3371     4.0131     3.3533     4.8213     3.8242 
   H  59    3.1879     4.4739     3.1995     2.4825     4.0019     3.0148 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.7320     1.0000     0.0000 
   C  28    1.7320     1.0000     1.7320     0.0000 
   C  29    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  30    2.6457     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  31    2.9999     2.0000     1.7320     1.7320     1.0000     1.0000 
   C  32    2.9999     2.6457     1.7320     3.4641     2.0000     3.6055 
   C  33    3.0000     2.6457     3.4641     1.7320     3.6055     2.0000 
   H  34    5.7153     6.7115     7.1975     7.3256     8.1965     8.3092 
   H  35    6.8180     7.8169     8.3955     8.3273     9.3863     9.3254 
   H  36    4.3800     5.3800     5.9434     5.9434     6.9342     6.9343 
   H  37    6.1257     7.0643     7.8437     7.3256     8.7695     8.3093 
   H  38    4.2029     5.2004     5.8141     5.7153     6.7958     6.7115 
   H  39    6.5508     7.4664     8.2784     7.6679     9.1851     8.6390 
   H  40    7.3456     8.2567     9.0740     8.4394     9.9776     9.4041 
   H  41    6.3470     7.3256     7.7087     8.0177     8.7065     8.9813 
   H  42    7.8169     8.8161     9.3863     9.3254    10.3790    10.3239 
   H  43    3.9755     4.9563     5.3800     5.6519     6.3800     6.6109 
   H  44    8.4158     9.3512    10.1333     9.5825    11.0591    10.5567 
   H  45    4.8708     5.7415     6.6018     5.8809     7.4715     6.8428 
   H  46    2.1829     3.1512     3.8917     3.5888     4.8281     4.5875 
   H  47    1.4156     2.4060     3.1022     2.9561     4.0507     3.9399 
   H  48    2.7431     3.2070     4.2029     2.9436     4.8399     3.7980 
   H  49    5.1928     5.8809     6.8428     5.7415     7.5792     6.6018 
   H  50    4.4187     4.7206     5.7153     4.2029     6.1987     4.8399 
   H  51    3.1408     2.2901     1.4158     2.6200     0.6201     2.2901 
   H  52    3.1407     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  53    3.6200     2.6200     2.2901     2.2901     1.4158     1.4158 
   H  54    3.0633     2.9083     2.1114     3.8121     2.5558     4.0750 
   H  55    3.6200     3.2380     2.2901     4.0130     2.3716     4.0601 
   H  56    3.0633     2.5121     1.5200     3.1995     1.4956     3.1879 
   H  57    3.0634     2.5121     3.1995     1.5200     3.1879     1.4955 
   H  58    3.6200     3.2380     4.0130     2.2901     4.0600     2.3715 
   H  59    3.0634     2.9083     3.8121     2.1114     4.0750     2.5558 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.0000     0.0000 
   C  33    2.9999     5.1961     0.0000 
   H  34    8.7065     7.4795     7.8437     0.0000 
   H  35    9.8155     8.8104     8.6142     1.4158     0.0000 
   H  36    7.3799     6.4283     6.4284     1.4158     2.4522     0.0000 
   H  37    8.9813     8.6824     7.1975     2.8059     2.2400     2.6200 
   H  38    7.1975     6.3987     6.1257     1.7320     2.6200     0.3800 
   H  39    9.3496     9.1796     7.4205     3.3548     2.6367     3.2032 
   H  40   10.1293     9.9726     8.1307     3.8564     2.8866     3.9062 
   H  41    9.2964     7.7822     8.6686     1.0000     1.8397     2.2901 
   H  42   10.8149     9.7592     9.5825     2.2901     1.0000     3.4457 
   H  43    6.9343     5.6519     6.3988     1.8396     3.1644     1.0000 
   H  44   11.2554    10.9336     9.3255     4.2400     2.9788     4.6469 
   H  45    7.5792     7.6540     5.6200     3.5062     3.5191     2.6111 
   H  46    5.1244     4.8384     4.0761     3.7989     4.7386     2.3887 
   H  47    4.3997     4.0630     3.7220     4.3701     5.4181     2.9985 
   H  48    4.6695     5.7153     2.3801     5.7414     6.3492     4.3589 
   H  49    7.4715     8.1660     5.0105     5.1242     5.0728     4.1416 
   H  50    5.8141     7.3256     2.9436     6.8428     7.1535     5.5678 
   H  51    1.4158     1.7733     4.2100     8.5440     9.7747     7.3256 
   H  52    1.4158     4.2100     1.7732     8.7185     9.6797     7.3256 
   H  53    0.6201     3.3533     3.3533     9.3254    10.4352     8.0000 
   H  54    3.5505     0.6200     5.5322     7.0629     8.4202     6.0831 
   H  55    3.3533     0.6201     5.7415     7.9372     9.2900     6.9386 
   H  56    2.4825     0.6200     4.9155     7.9228     9.2259     6.8126 
   H  57    2.4824     4.9155     0.6200     8.2272     9.0612     6.8127 
   H  58    3.3532     5.7414     0.6200     8.3506     9.0652     6.9386 
   H  59    3.5504     5.5322     0.6200     7.4921     8.1897     6.0832 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.4522     0.0000 
   H  39    0.5869     3.0231     0.0000 
   H  40    1.3135     3.7600     0.7971     0.0000 
   H  41    3.7058     2.6457     4.2219     4.6305     0.0000 
   H  42    2.8736     3.6200     3.1205     3.1205     2.3716     0.0000 
   H  43    3.6200     1.2346     4.2030     4.9034     2.3715     4.1077 
   H  44    2.2901     4.5802     1.9203     1.2045     4.8185     2.8059 
   H  45    1.6041     2.2701     1.8099     2.5615     4.5048     4.3318 
   H  46    3.9524     2.1323     4.3994     5.1964     4.5937     5.7366 
   H  47    4.7459     2.7986     5.1963     5.9934     5.0762     6.4180 
   H  48    4.8212     4.0130     5.0418     5.7601     6.6486     7.2920 
   H  49    2.9435     3.7759     2.8665     3.3916     6.1235     5.8080 
   H  50    5.2330     5.1927     5.2617     5.8365     7.8144     8.0021 
   H  51    9.2592     7.2111     9.6911    10.4862     9.0000    10.7603 
   H  52    8.5440     7.0819     8.8401     9.5892     9.4272    10.6741 
   H  53    9.5825     7.8169     9.9428    10.7192     9.9098    11.4347 
   H  54    8.4300     6.0854     8.9464     9.7329     7.3096     9.3512 
   H  55    9.2441     6.9282     9.7497    10.5404     8.1853    10.2247 
   H  56    8.9706     6.7545     9.4479    10.2442     8.2743    10.1887 
   H  57    7.7270     6.5278     7.9715     8.6936     9.0170    10.0399 
   H  58    7.5499     6.6237     7.7343     8.4181     9.1974    10.0209 
   H  59    6.6837     5.7624     6.8812     7.5768     8.3517     9.1443 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    5.6083     0.0000 
   H  45    3.4724     3.7289     0.0000 
   H  46    2.3540     6.2417     2.8161     0.0000 
   H  47    2.7288     7.0340     3.5955     0.7970     0.0000 
   H  48    4.5826     6.9507     3.2400     2.2860     2.3980     0.0000 
   H  49    4.9003     4.5826     1.6200     3.5650     4.2079     2.8059 
   H  50    6.0000     7.0323     3.6739     3.8678     4.1067     1.7320 
   H  51    6.7115    11.5489     8.0021     5.3074     4.5178     5.4429 
   H  52    7.0643    10.7603     7.0323     4.9496     4.3562     3.8787 
   H  53    7.5499    11.8522     8.1644     5.7400     5.0189     5.1962 
   H  54    5.2559    10.6529     7.4936     4.6866     3.9441     5.8064 
   H  55    6.1257    11.4830     8.2482     5.4322     4.6638     6.3328 
   H  56    6.0854    11.2415     7.8601     5.0622     4.2696     5.6906 
   H  57    6.7051     9.8833     6.1648     4.4318     3.9864     2.9334 
   H  58    6.9559     9.6200     5.9543     4.6160     4.3066     2.7431 
   H  59    6.1400     8.7760     5.0925     3.7890     3.5474     1.8690 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.4522     0.0000 
   H  51    8.1644     6.8180     0.0000 
   H  52    6.6486     4.7100     2.8059     0.0000 
   H  53    8.0021     6.2450     1.6200     1.6200     0.0000 
   H  54    8.1237     7.4691     2.3825     4.6900     3.9390     0.0000 
   H  55    8.7828     7.9350     2.0000     4.6469     3.6200     0.8769 
   H  56    8.2548     7.2325     1.1752     3.7712     2.7824     1.2399 
   H  57    5.6147     3.5607     3.7711     1.1751     2.7823     5.3059 
   H  58    5.1928     2.9436     4.6468     2.0000     3.6200     6.1021 
   H  59    4.4107     2.3279     4.6900     2.3825     3.9391     5.8161 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    5.4278     4.5761     0.0000 
   H  58    6.2700     5.4278     0.8768     0.0000 
   H  59    6.1021     5.3059     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3312757791
   O   2   -0.4604358567
   O   3   -0.3863580427
   O   4   -0.3864871716
   O   5   -0.3829210492
   O   6   -0.3923656916
   O   7   -0.4561053865
   O   8   -0.5067557165
   O   9   -0.2446824114
   O  10   -0.4941641861
   O  11   -0.4941641861
   C  12    0.1151799240
   C  13    0.1119731481
   C  14    0.1454283981
   C  15    0.1139979392
   C  16    0.2307958222
   C  17    0.0730506700
   C  18    0.1306072414
   C  19    0.0349161539
   C  20   -0.0159926824
   C  21    0.1213328350
   C  22   -0.0102885106
   C  23   -0.0167058151
   C  24    0.1174551457
   C  25    0.3466599168
   C  26    0.1418725584
   C  27    0.1376259000
   C  28    0.1376259000
   C  29   -0.0188968184
   C  30   -0.0188968184
   C  31   -0.0548073613
   C  32    0.0788205589
   C  33    0.0788205589
   H  34    0.0647998914
   H  35    0.0646738940
   H  36    0.0682964858
   H  37    0.0647029816
   H  38    0.1084086382
   H  39    0.0583706310
   H  40    0.0583706310
   H  41    0.2100057483
   H  42    0.2100035536
   H  43    0.2101630952
   H  44    0.2095080331
   H  45    0.0655261469
   H  46    0.0749921457
   H  47    0.0749921457
   H  48    0.0658915999
   H  49    0.0655079836
   H  50    0.2921318047
   H  51    0.0654250817
   H  52    0.0654250817
   H  53    0.0619840282
   H  54    0.0659935353
   H  55    0.0659935353
   H  56    0.0659935353
   H  57    0.0659935353
   H  58    0.0659935353
   H  59    0.0659935353


BOND ANGLES
  15    1   16   C3   O3   C3    119.999
  16    2   18   C3   O3  Car    119.998
  12    3   41   C3   O3   HO    119.997
  13    4   42   C3   O3   HO    120.001
  14    5   43   C3   O3   HO    120.000
  17    6   44   C3   O3   HO    120.000
  21    7   25   C3   O3   C2    120.001
  24    8   50  Car   O3   HO    120.002
  27   10   32  Car   O3   C3    120.001
  28   11   33  Car   O3   C3    120.001
   3   12   13   O3   C3   C3    120.001
   3   12   14   O3   C3   C3    120.001
   3   12   34   O3   C3   HC     60.003
  13   12   14   C3   C3   C3    119.999
  13   12   34   C3   C3   HC    179.974
  14   12   34   C3   C3   HC     59.998
   4   13   12   O3   C3   C3    119.999
   4   13   15   O3   C3   C3    120.001
   4   13   35   O3   C3   HC     59.999
  12   13   15   C3   C3   C3    120.001
  12   13   35   C3   C3   HC     59.999
  15   13   35   C3   C3   HC    179.974
   5   14   12   O3   C3   C3    120.001
   5   14   16   O3   C3   C3    119.998
   5   14   36   O3   C3   HC     59.995
  12   14   16   C3   C3   C3    120.001
  12   14   36   C3   C3   HC    179.974
  16   14   36   C3   C3   HC     60.003
   1   15   13   O3   C3   C3    120.001
   1   15   17   O3   C3   C3    119.999
   1   15   37   O3   C3   HC     59.999
  13   15   17   C3   C3   C3    120.001
  13   15   37   C3   C3   HC    179.974
  17   15   37   C3   C3   HC     59.999
   1   16    2   O3   C3   O3    120.001
   1   16   14   O3   C3   C3    120.001
   1   16   38   O3   C3   HC    179.974
   2   16   14   O3   C3   C3    119.998
   2   16   38   O3   C3   HC     59.995
  14   16   38   C3   C3   HC     60.003
   6   17   15   O3   C3   C3    120.001
   6   17   39   O3   C3   HC    159.999
   6   17   40   O3   C3   HC     79.990
  15   17   39   C3   C3   HC     80.000
  15   17   40   C3   C3   HC    160.009
  39   17   40   HC   C3   HC     80.009
   2   18   19   O3  Car  Car    120.001
   2   18   20   O3  Car  Car    119.998
  19   18   20  Car  Car  Car    120.001
  18   19   21  Car  Car   C3    119.999
  18   19   22  Car  Car  Car    120.001
  21   19   22   C3  Car  Car    120.001
  18   20   23  Car  Car  Car    119.998
  18   20   45  Car  Car   HC    120.000
  23   20   45  Car  Car   HC    120.002
   7   21   19   O3   C3  Car    119.999
   7   21   46   O3   C3   HC    160.002
   7   21   47   O3   C3   HC     80.000
  19   21   46  Car   C3   HC     80.000
  19   21   47  Car   C3   HC    160.002
  46   21   47   HC   C3   HC     80.002
  19   22   24  Car  Car  Car    120.001
  19   22   48  Car  Car   HC    120.002
  24   22   48  Car  Car   HC    119.998
  20   23   24  Car  Car  Car    119.998
  20   23   49  Car  Car   HC    120.002
  24   23   49  Car  Car   HC    120.000
   8   24   22   O3  Car  Car    120.001
   8   24   23   O3  Car  Car    119.998
  22   24   23  Car  Car  Car    120.001
   7   25    9   O3   C2   O2    119.998
   7   25   26   O3   C2  Car    120.001
   9   25   26   O2   C2  Car    120.001
  25   26   27   C2  Car  Car    119.999
  25   26   28   C2  Car  Car    120.001
  27   26   28  Car  Car  Car    120.001
  10   27   26   O3  Car  Car    120.001
  10   27   29   O3  Car  Car    120.001
  26   27   29  Car  Car  Car    119.999
  11   28   26   O3  Car  Car    120.001
  11   28   30   O3  Car  Car    119.999
  26   28   30  Car  Car  Car    120.001
  27   29   31  Car  Car  Car    120.001
  27   29   51  Car  Car   HC    120.002
  31   29   51  Car  Car   HC    119.997
  28   30   31  Car  Car  Car    119.999
  28   30   52  Car  Car   HC    120.001
  31   30   52  Car  Car   HC    120.001
  29   31   30  Car  Car  Car    120.001
  29   31   53  Car  Car   HC    119.997
  30   31   53  Car  Car   HC    120.002
  10   32   54   O3   C3   HC     89.999
  10   32   55   O3   C3   HC    179.974
  10   32   56   O3   C3   HC     90.001
  54   32   55   HC   C3   HC     90.005
  54   32   56   HC   C3   HC    179.974
  55   32   56   HC   C3   HC     89.995
  11   33   57   O3   C3   HC     90.000
  11   33   58   O3   C3   HC    179.974
  11   33   59   O3   C3   HC     90.000
  57   33   58   HC   C3   HC     90.000
  57   33   59   HC   C3   HC    179.974
  58   33   59   HC   C3   HC     90.000


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


CHIRAL ATOMS
  52   30   31   53      0.026
  52   30   31   53      0.026
  52   30   31   53      0.026
  52   30   31   53      0.026
  52   30   31   53      0.026