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(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione
(6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione ID: AN-36701
CAS:78281-02-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@@H](C2(O)C(=O)C(=C(O)/C(=C(\O)/C=C/c3ccc(O)cc3)/C2=O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	6443665
FORMULA: C27H32O16
MASS: 612.5334
EXACT MASS: 612.1690349
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.7321     0.0000 
   O   3    2.0000     3.1623     0.0000 
   O   4    2.6457     3.6055     1.0000     0.0000 
   O   5    3.0000     5.6029     2.6458     2.0000     0.0000 
   O   6    2.6458     6.7664     3.6056     3.4641     2.0000     0.0000 
   O   7    4.9659     2.6458     4.3813     5.2337     7.0177     7.5308 
   O   8    6.7519     3.0000     5.7616     6.4336     8.3772     9.1962 
   O   9    7.2837     2.6457     5.8079     6.2019     8.2005     9.4111 
   O  10    3.3461     1.7320     1.5060     1.8804     3.8730     5.0920 
   O  11    0.8965     4.5826     2.3941     3.2348     3.8730     3.4745 
   O  12    4.1468     3.0000     3.8982     4.8365     6.4641     6.7664 
   O  13    2.6458     7.3472     4.3589     4.5826     3.6055     1.7320 
   O  14    7.2838     2.6458     5.5017     5.6157     7.5404     9.0356 
   O  15    3.8730     4.5826     4.4641     5.4640     6.6921     6.4697 
   O  16    5.4968     9.6437     7.4785     8.1152     7.7460     6.0239 
   C  17    1.0000     3.8982     1.0000     1.7320     2.6458     3.0000 
   C  18    1.7320     3.0000     1.0000     2.0000     3.4641     4.0000 
   C  19    1.7320     4.1468     1.0000     1.0000     1.7321     2.6458 
   C  20    2.0000     5.1374     2.0000     1.7321     1.0000     1.7320 
   C  21    1.7321     5.7956     2.6458     2.6458     1.7320     1.0000 
   C  22    1.0000     5.6204     2.6457     3.0000     2.6458     1.7321 
   C  23    4.3198     1.0000     3.1196     3.8031     5.7321     6.6170 
   C  24    5.0391     1.7320     4.0576     4.7883     6.6921     7.4641 
   C  25    3.3460     1.7321     2.3941     3.2348     5.0391     5.7320 
   C  26    2.7320     2.0000     1.4142     2.2360     4.0576     4.8916 
   C  27    5.9880     2.0000     4.8440     5.4706     7.4330     8.3451 
   C  28    6.2919     1.7320     4.8715     5.3351     7.3338     8.4641 
   C  29    5.7320     1.0000     4.1231     4.4721     6.4697     7.7274 
   C  30    1.5060     3.6055     1.9318     2.9093     4.0576     4.1231 
   C  31    3.2348     2.6458     2.9093     3.8637     5.4641     5.8186 
   C  32    2.4495     3.4641     2.7320     3.7320     5.0391     5.0920 
   C  33    1.7320     6.4641     3.6055     4.0000     3.4641     2.0000 
   C  34    6.2919     1.7320     4.5020     4.6406     6.5873     8.0444 
   C  35    2.8754     4.3589     3.6326     4.6251     5.7320     5.4707 
   C  36    2.6084     5.1962     3.8982     4.8365     5.6029     5.0000 
   C  37    3.4744     6.0828     4.8916     5.8186     6.4697     5.6569 
   C  38    3.6888     6.9282     5.3785     6.2334     6.5873     5.4838 
   C  39    4.6771     7.8102     6.3765     7.2332     7.5403     6.3302 
   C  40    3.1425     7.0000     5.0195     5.7786     5.8706     4.5982 
   C  41    5.1392     8.6603     6.9757     7.7666     7.8353     6.4143 
   C  42    3.7962     7.9372     5.7616     6.4336     6.2450     4.7133 
   C  43    4.7623     8.7178     6.7029     7.4065     7.2432     5.6759 
   H  44    0.9341     3.8819     1.6039     2.5045     3.4601     3.5032 
   H  45    1.8397     3.5354     0.3800     0.8743     2.2901     3.2380 
   H  46    2.3716     5.7531     2.6200     2.2901     0.8743     1.2347 
   H  47    1.8397     6.2494     3.1408     3.2380     2.2901     0.8743 
   H  48    0.8743     5.5994     2.8292     3.3533     3.2380     2.2901 
   H  49    4.1304     1.8500     3.3282     4.1570     5.9727     6.6073 
   H  50    4.4619     1.8397     3.6233     4.4263     6.2691     6.9341 
   H  51    5.8776     2.3716     4.9297     5.6427     7.5605     8.3310 
   H  52    6.6908     2.2901     5.3768     5.8920     7.8857     8.9466 
   H  53    5.4486     0.8743     3.7189     3.9694     5.9553     7.3022 
   H  54    1.4155     6.0841     3.4019     3.9399     3.7220     2.5068 
   H  55    2.1829     6.8791     4.1347     4.5875     4.0761     2.5068 
   H  56    2.6200     2.7898     0.6200     0.8743     2.8292     4.0601 
   H  57    3.1408     3.9830     1.6200     0.6201     1.7732     3.5191 
   H  58    5.7514     1.4155     3.9182     4.0244     5.9674     7.4389 
   H  59    6.5095     2.1829     4.6323     4.6373     6.5202     8.0888 
   H  60    3.3533     6.2224     3.2380     2.6200     0.6200     1.7732 
   H  61    3.1408     6.9749     3.8242     3.5192     1.7732     0.6200 
   H  62    5.5189     3.1408     4.9994     5.8535     7.6334     8.1076 
   H  63    7.3280     3.3533     6.2578     6.8816     8.8481     9.7380 
   H  64    7.6714     3.1407     6.2873     6.7332     8.7332     9.8787 
   H  65    4.2856     3.6200     4.3028     5.2710     6.7953     6.9303 
   H  66    3.1408     7.8694     4.9340     5.1927     4.2100     2.2901 
   H  67    7.6714     3.1408     5.8240     5.8406     7.7093     9.2933 
   H  68    2.0626     5.2331     3.5562     4.4462     5.0618     4.3851 
   H  69    4.2462     5.1928     5.0106     6.0090     7.1440     6.7794 
   H  70    4.0012     6.1648     5.2789     6.2344     7.0012     6.2578 
   H  71    5.0807     7.8743     6.6782     7.5718     8.0010     6.8725 
   H  72    2.5247     6.5242     4.4212     5.1642     5.2670     4.0704 
   H  73    5.7586     9.2024     7.5867     8.3840     8.4477     6.9977 
   H  74    3.7043     8.0774     5.7014     6.2951     5.9235     4.2783 
   H  75    6.0799    10.1333     8.0514     8.7079     8.3649     6.6416 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    3.4641     2.0000     0.0000 
   O  10    3.6056     4.5826     4.3589     0.0000 
   O  11    4.3589     6.2450     6.9999     3.4641     0.0000 
   O  12    1.0000     3.0000     4.3589     3.4641     3.4641     0.0000 
   O  13    7.4999     9.3579     9.9246     5.8417     3.1426     6.6022 
   O  14    4.5826     3.6056     1.7321     4.0000     7.2111     5.2915 
   O  15    2.6457     4.5826     6.0827     4.5826     3.0000     1.7320 
   O  16    8.5440    10.5357    11.7898     8.6603     5.1962     7.5498 
   C  17    4.5747     6.1961     6.5109     2.3942     1.5059     3.8982 
   C  18    3.6055     5.1962     5.5677     1.7321     1.7320     3.0000 
   C  19    5.3032     6.7519     6.7914     2.4495     2.4494     4.7320 
   C  20    6.2492     7.7448     7.7792     3.4253     2.8754     5.6204 
   C  21    6.5410     8.1962     8.4366     4.1469     2.6084     5.7956 
   C  22    5.9655     7.7447     8.2124     4.1144     1.7526     5.1373 
   C  23    1.7321     2.6457     2.9999     2.0000     4.0000     2.0000 
   C  24    1.0001     1.7320     2.6457     3.0000     4.5826     1.7321 
   C  25    2.0000     3.4641     4.0000     1.7321     2.9999     1.7320 
   C  26    3.0000     4.3589     4.5826     1.0001     2.6457     2.6457 
   C  27    1.7321     1.0000     1.7320     3.6055     5.5677     2.6458 
   C  28    2.6458     1.7320     1.0000     3.4641     6.0000     3.4641 
   C  29    3.0000     2.6457     1.7320     2.6457     5.5677     3.6055 
   C  30    3.4641     5.2915     6.0000     2.6458     1.0000     2.6457 
   C  31    1.7320     3.6056     4.5826     2.6458     2.6457     1.0000 
   C  32    2.6457     4.5826     5.5677     3.0000     1.7320     1.7320 
   C  33    6.5054     8.3771     9.0058     5.0391     2.1465     5.6028 
   C  34    4.0000     3.4641     2.0000     2.9999     6.2449     4.5826 
   C  35    2.9999     5.0000     6.2449     4.0000     2.0000     2.0000 
   C  36    4.0000     6.0000     7.2111     4.5826     1.7321     3.0000 
   C  37    4.5826     6.5575     7.9372     5.5678     2.6458     3.6055 
   C  38    5.5677     7.5498     8.8881     6.2450     3.0000     4.5826 
   C  39    6.2449     8.1853     9.6436     7.2111     4.0000     5.2915 
   C  40    6.0000     8.0000     9.1651     6.0828     2.6458     5.0000 
   C  41    7.2111     9.1652    10.5830     7.9373     4.5826     6.2450 
   C  42    6.9999     9.0000    10.1488     6.9282     3.4641     6.0000 
   C  43    7.5498     9.5394    10.8166     7.8103     4.3590     6.5575 
   H  44    4.0477     5.8179     6.3869     2.6603     0.8174     3.2637 
   H  45    4.7279     6.1376     6.1810     1.8576     2.3660     4.2065 
   H  46    6.8434     8.3611     8.3931     4.0361     3.2678     6.1882 
   H  47    6.7899     8.5231     8.8764     4.6464     2.6269     5.9861 
   H  48    5.6684     7.5182     8.1323     4.2151     1.3275     4.7890 
   H  49    1.0828     2.6216     3.5032     2.5343     3.6499     1.1500 
   H  50    0.8743     2.2901     3.2380     2.7431     3.9754     1.2347 
   H  51    1.2347     0.8743     2.2901     3.8242     5.3762     2.2146 
   H  52    2.6009     1.2346     0.8743     4.0130     6.3328     3.5191 
   H  53    3.3533     3.2380     2.2901     2.2145     5.3762     3.8242 
   H  54    5.9568     7.8578     8.5745     4.7584     1.6137     5.0351 
   H  55    6.7075     8.6279     9.3708     5.5278     2.3948     5.7676 
   H  56    4.3734     5.5659     5.4191     1.0605     2.9806     4.0250 
   H  57    5.7861     6.8905     6.5117     2.3079     3.7950     5.4294 
   H  58    3.9399     3.7220     2.5068     2.4267     5.7556     4.3997 
   H  59    4.5875     4.0761     2.5068     3.1671     6.5415     5.1245 
   H  60    7.5926     8.9847     8.8202     4.4920     4.2462     7.0079 
   H  61    7.9245     9.5213     9.6180     5.2649     4.0012     7.2021 
   H  62    0.6200     1.7733     3.5191     4.2101     4.8707     1.4158 
   H  63    2.6200     0.6200     1.7732     5.0104     6.8428     3.6200 
   H  64    3.5191     1.7732     0.6200     4.8707     7.3296     4.4726 
   H  65    1.4157     3.3533     4.8707     4.0130     3.5191     0.6200 
   H  66    7.8770     9.7732    10.4207     6.4029     3.5288     6.9508 
   H  67    5.1928     4.2100     2.2901     4.3433     7.6540     5.8809 
   H  68    4.3433     6.3328     7.4070     4.4187     1.2347     3.3533 
   H  69    3.1408     5.0105     6.6018     5.1928     3.3533     2.2901 
   H  70    4.4186     6.3470     7.8437     5.8194     3.1408     3.4849 
   H  71    6.1256     8.0177     9.5668     7.4070     4.3433     5.2100 
   H  72    5.7153     7.7087     8.7718     5.5286     2.0699     4.7206 
   H  73    7.6540     9.5825    11.0591     8.5255     5.1928     6.7055 
   H  74    7.3296     9.3254    10.3790     6.9559     3.5191     6.3328 
   H  75    8.9209    10.9006    12.2190     9.2024     5.7415     7.9350 

              O  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    9.8370     0.0000 
   O  15    5.8707     7.0000     0.0000 
   O  16    4.3015    12.2882     6.0000     0.0000 
   C  17    3.4641     6.3766     4.0576     6.4863     0.0000 
   C  18    4.3589     5.5678     3.4641     6.9282     1.0000     0.0000 
   C  19    3.6056     6.3975     5.0390     7.1414     1.0000     1.7320 
   C  20    3.0000     7.3205     5.7321     6.9334     1.7321     2.6458 
   C  21    2.0000     8.1229     5.6029     6.0179     2.0000     3.0000 
   C  22    1.7321     8.1064     4.7396     5.2237     1.7320     2.6457 
   C  23    6.9654     3.4641     3.6055     8.8882     3.6327     2.6458 
   C  24    7.6625     3.6055     3.4641     9.1652     4.4641     3.4641 
   C  25    5.9880     4.3590     2.9999     7.9372     2.7320     1.7320 
   C  26    5.3535     4.5826     3.6055     7.8102     1.9318     1.0000 
   C  27    8.6240     3.0000     4.3589    10.1489     5.3535     4.3589 
   C  28    8.9352     2.0000     5.1961    10.8166     5.5372     4.5826 
   C  29    8.3451     1.7321     5.2915    10.5830     4.8916     4.0000 
   C  30    4.0665     6.2450     2.6457     6.0828     1.4142     1.0000 
   C  31    5.7786     5.1962     2.0000     7.2111     2.9093     2.0000 
   C  32    4.8716     6.0828     1.7320     6.2450     2.3941     1.7320 
   C  33    1.0001     9.0059     4.8989     4.2931     2.6457     3.4641 
   C  34    8.8377     1.0001     6.2449    11.3578     5.3785     4.5826 
   C  35    4.9263     6.9282     1.0000     5.5678     3.1196     2.6457 
   C  36    4.1962     7.8103     1.7321     4.5826     3.1623     3.0000 
   C  37    4.5982     8.6603     2.0000     4.0000     4.1231     4.0000 
   C  38    4.1813     9.5394     3.0000     3.0000     4.5020     4.5826 
   C  39    4.9009    10.3923     3.6055     2.6458     5.5016     5.5677 
   C  40    3.2074     9.6437     3.6056     2.6458     4.0664     4.3589 
   C  41    4.8331    11.2695     4.5826     1.7320     6.0445     6.2450 
   C  42    3.1027    10.5830     4.5826     1.7321     4.7753     5.1961 
   C  43    4.0203    11.3579     5.0001     1.0000     5.7275     6.0828 
   H  44    3.5669     6.4812     3.2323     6.0046     0.8500     0.9341 
   H  45    4.0601     5.8381     4.6657     7.3362     0.8743     1.2347 
   H  46    2.7431     7.9021     6.2039     6.8746     2.2901     3.2380 
   H  47    1.3800     8.6411     5.6115     5.4652     2.3716     3.3533 
   H  48    1.8397     8.1579     4.2347     4.7703     1.8397     2.6008 
   H  49    6.7413     4.2217     2.7878     8.2869     3.6150     2.6215 
   H  50    7.0716     4.0602     2.9435     8.5571     3.9394     2.9435 
   H  51    8.4847     3.6201     3.8786     9.7634     5.3314     4.3318 
   H  52    9.3361     2.3716     5.2330    11.0047     5.9865     5.0104 
   H  53    8.0202     1.8397     5.4428    10.4835     4.5562     3.7289 
   H  54    1.5968     8.6699     4.2817     4.1888     2.4059     3.1021 
   H  55    1.0813     9.4582     4.8842     3.6747     3.1512     3.8917 
   H  56    4.9340     4.9829     4.8042     8.0947     1.6200     1.4158 
   H  57    4.8212     5.7729     6.0841     8.5450     2.2901     2.6200 
   H  58    8.2678     1.5968     5.9980    10.9081     4.8182     4.0630 
   H  59    8.9911     1.0812     6.7558    11.7019     5.5602     4.8385 
   H  60    3.4849     8.1443     7.1440     7.7336     3.1408     4.0130 
   H  61    2.2900     9.1341     7.0011     6.5914     3.3533     4.3433 
   H  62    8.0122     4.8213     2.8291     8.8161     5.1697     4.2100 
   H  63    9.9450     3.4849     5.1927    11.1537     6.7402     5.7415 
   H  64   10.3171     2.2901     6.1647    11.9885     6.9419     5.9770 
   H  65    6.6095     5.8809     1.2347     7.1976     4.1762     3.3533 
   H  66    0.6200    10.3891     6.0862     3.8257     4.0131     4.8708 
   H  67   10.1803     0.6200     7.5792    12.7736     6.7368     5.9770 
   H  68    3.5931     7.8744     2.2901     4.4186     2.7296     2.7431 
   H  69    6.0350     7.5793     0.6201     5.7153     4.5352     4.0130 
   H  70    5.2182     8.6825     1.7733     4.3433     4.5758     4.3433 
   H  71    5.4868    10.4108     3.4849     3.1408     5.8486     5.8193 
   H  72    2.8035     9.1698     3.4849     3.1408     3.4584     3.7980 
   H  73    5.3885    11.7968     5.0105     1.8397     6.6603     6.8428 
   H  74    2.6057    10.7175     5.0104     1.8397     4.7025     5.2330 
   H  75    4.9172    12.7736     6.3328     0.6200     7.0637     7.4715 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    1.7321     1.0000     0.0000 
   C  22    2.0000     1.7321     1.0001     0.0000 
   C  23    4.1144     5.1112     5.6204     5.2779     0.0000 
   C  24    5.0390     6.0267     6.4641     6.0266     1.0000     0.0000 
   C  25    3.3460     4.3198     4.7321     4.3197     1.0001     1.7321 
   C  26    2.3941     3.3859     3.8982     3.6326     1.7321     2.6458 
   C  27    5.8416     6.8400     7.3472     6.9654     1.7320     1.0000 
   C  28    5.8645     6.8595     7.4820     7.2283     2.0000     1.7320 
   C  29    5.0919     6.0710     6.7664     6.6170     1.7320     2.0000 
   C  30    2.3941     3.1196     3.1623     2.5036     3.0000     3.6056 
   C  31    3.7320     4.6252     4.8366     4.2341     1.7321     2.0000 
   C  32    3.3460     4.1144     4.1469     3.4252     2.6458     3.0000 
   C  33    3.0000     2.6458     1.7321     1.0000     6.0267     6.6921 
   C  34    5.4033     6.3344     7.1263     7.1075     2.6457     2.9999 
   C  35    4.1143     4.7603     4.6039     3.7416     3.4641     3.6055 
   C  36    4.1468     4.6040     4.2427     3.2869     4.3590     4.5826 
   C  37    5.0919     5.4707     5.0000     4.0089     5.1962     5.2915 
   C  38    5.4033     5.6093     4.9804     3.9844     6.0828     6.2450 
   C  39    6.3974     6.5724     5.8995     4.9135     6.9282     7.0000 
   C  40    4.8715     4.9262     4.1962     3.2266     6.2450     6.5575 
   C  41    6.8699     6.9089     6.1325     5.1911     7.8103     7.9373 
   C  42    5.4772     5.3669     4.5179     3.6352     7.2111     7.5498 
   C  43    6.4600     6.3668     5.5147     4.6350     7.9373     8.1854 
   H  44    1.8500     2.5045     2.5343     1.9293     3.4054     4.1057 
   H  45    0.6200     1.6200     2.2901     2.3716     3.4973     4.4296 
   H  46    1.6200     0.6200     0.8743     1.8397     5.7298     6.6408 
   H  47    2.2901     1.6200     0.6200     0.8744     5.9984     6.7954 
   H  48    2.3716     2.2901     1.6200     0.6200     5.1524     5.8256 
   H  49    4.2746     5.2411     5.6090     5.1241     0.8501     0.9341 
   H  50    4.5806     5.5531     5.9353     5.4555     0.8743     0.6201 
   H  51    5.9129     6.9009     7.3311     6.8707     1.8397     0.8743 
   H  52    6.3753     7.3742     7.9566     7.6485     2.3715     1.8396 
   H  53    4.6567     5.6160     6.3614     6.2882     1.8396     2.3715 
   H  54    2.9560     2.8113     2.0295     1.0812     5.5793     6.1945 
   H  55    3.5889     3.2657     2.3451     1.5967     6.3747     6.9769 
   H  56    1.4158     2.3716     3.1408     3.2380     2.9306     3.9142 
   H  57    1.4158     1.8397     2.8292     3.3533     4.2898     5.2859 
   H  58    4.8020     5.7242     6.5292     6.5411     2.4059     2.9560 
   H  59    5.4738     6.3614     7.2059     7.2717     3.1512     3.5888 
   H  60    2.2901     1.4157     1.8396     2.8292     6.3389     7.2927 
   H  61    2.8292     1.8396     1.4157     2.2901     6.9082     7.7926 
   H  62    5.9157     6.8556     7.1226     6.5161     2.2901     1.4158 
   H  63    7.2544     8.2519     8.7386     8.3166     3.1407     2.2900 
   H  64    7.2798     8.2742     8.8951     8.6207     3.3532     2.8291 
   H  65    5.0705     5.9082     5.9861     5.2500     2.6200     2.2901 
   H  66    4.2101     3.6200     2.6200     2.2901     7.4424     8.0985 
   H  67    6.6767     7.5657     8.4087     8.4564     4.0130     4.2100 
   H  68    3.6841     4.0619     3.6473     2.6796     4.4727     4.8213 
   H  69    5.5290     6.1673     5.9579     5.0492     4.2101     4.0131 
   H  70    5.5624     6.0012     5.5755     4.5917     5.2331     5.2101 
   H  71    6.7779     7.0201     6.3945     5.3995     6.9559     6.9386 
   H  72    4.2523     4.3149     3.6100     2.6286     5.8142     6.1988 
   H  73    7.4896     7.5253     6.7403     5.8050     8.3334     8.4158 
   H  74    5.3138     5.0957     4.1921     3.3840     7.4070     7.8169 
   H  75    7.7393     7.5478     6.6362     5.8341     9.3512     9.5825 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    2.6458     3.4641     0.0000 
   C  28    3.0000     3.6056     1.0000     0.0000 
   C  29    2.6458     3.0000     1.7320     1.0000     0.0000 
   C  30    2.0000     1.7320     4.5826     5.0000     4.5826     0.0000 
   C  31    1.0000     1.7320     3.0000     3.6055     3.4641     1.7320 
   C  32    1.7320     2.0000     4.0000     4.5826     4.3589     1.0000 
   C  33    5.0390     4.4641     7.6624     8.0110     7.4641     3.0880 
   C  34    3.4641     3.6055     2.6457     1.7320     1.0000     5.2915 
   C  35    2.6457     2.9999     4.5826     5.2915     5.1961     1.7320 
   C  36    3.4641     3.6055     5.5678     6.2450     6.0828     2.0000 
   C  37    4.3589     4.5826     6.2450     7.0000     6.9282     3.0000 
   C  38    5.1961     5.2915     7.2111     7.9372     7.8102     3.6055 
   C  39    6.0827     6.2449     7.9372     8.7177     8.6602     4.5826 
   C  40    5.2915     5.1961     7.5498     8.1853     7.9372     3.4641 
   C  41    6.9282     7.0000     8.8882     9.6437     9.5394     5.2915 
   C  42    6.2449     6.0827     8.5440     9.1651     8.8881     4.3589 
   C  43    7.0000     6.9282     9.1652     9.8489     9.6437     5.1962 
   H  44    2.4216     1.8985     5.0585     5.3908     4.8786     0.6327 
   H  45    2.7519     1.7840     5.2230     5.2485     4.4897     2.0631 
   H  46    4.9287     4.0028     7.4591     7.4770     6.6810     3.6354 
   H  47    5.0706     4.3028     7.7102     7.9070     7.2336     3.3423 
   H  48    4.1654     3.6000     6.7922     7.1372     6.5992     2.2268 
   H  49    0.9341     1.9294     1.9294     2.5343     2.5045     2.6781 
   H  50    1.2347     2.2146     1.6200     2.2901     2.3716     3.0074 
   H  51    2.6008     3.5191     0.6201     1.6200     2.2901     4.4186 
   H  52    3.3533     4.0601     0.8743     0.6200     1.6200     5.3371 
   H  53    2.6009     2.7431     2.2901     1.6200     0.6200     4.4186 
   H  54    4.5823     4.0932     7.1765     7.5757     7.0815     2.5952 
   H  55    5.3768     4.8857     7.9625     8.3718     7.8770     3.3853 
   H  56    2.3796     1.3894     4.6094     4.5211     3.7025     2.4104 
   H  57    3.7951     2.8044     5.9111     5.6923     4.7817     3.5217 
   H  58    3.1022     3.1102     2.8113     2.0295     1.0812     4.8263 
   H  59    3.8918     3.8982     3.2657     2.3451     1.5968     5.6193 
   H  60    5.6253     4.6521     8.0450     7.9535     7.0891     4.5352 
   H  61    6.0658     5.1761     8.6402     8.6936     7.9105     4.5758 
   H  62    2.6200     3.6200     1.8397     2.8292     3.3533     4.0130 
   H  63    4.0130     4.8708     1.4158     1.8397     2.8292     5.8808 
   H  64    4.3433     5.0104     1.8396     1.4158     2.2901     6.3328 
   H  65    2.2900     3.1407     3.1408     4.0130     4.2100     2.8292 
   H  66    6.4540     5.8701     9.0730     9.4264     8.8691     4.4930 
   H  67    4.8708     5.0105     3.6200     2.6200     2.2901     6.7055 
   H  68    3.5191     3.4849     5.8194     6.4222     6.1648     1.7733 
   H  69    3.6200     4.2100     4.8708     5.7415     5.8809     3.1408 
   H  70    4.4726     4.8212     6.1257     6.9386     6.9559     3.3533 
   H  71    6.1647     6.4221     7.8437     8.6685     8.6824     4.8212 
   H  72    4.8399     4.6695     7.1976     7.7823     7.4796     2.9436 
   H  73    7.4715     7.5792     9.3512    10.1333    10.0650     5.8809 
   H  74    6.4221     6.1647     8.8161     9.3863     9.0478     4.4726 
   H  75    8.4157     8.3333    10.5567    11.2554    11.0591     6.6018 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    4.7883     3.8730     0.0000 
   C  34    4.3589     5.1961     8.0110     0.0000 
   C  35    1.7320     1.0000     3.9415     6.0827     0.0000 
   C  36    2.6458     1.7321     3.2569     6.9282     1.0001     0.0000 
   C  37    3.4641     2.6458     3.7607     7.8102     1.7321     1.0000 
   C  38    4.3589     3.4641     3.4950     8.6602     2.6458     1.7320 
   C  39    5.1961     4.3589     4.3302     9.5393     3.4641     2.6457 
   C  40    4.5826     3.6055     2.5983     8.7177     3.0000     2.0000 
   C  41    6.0828     5.1962     4.4523    10.3923     4.3590     3.4641 
   C  42    5.5677     4.5826     2.7969     9.6436     4.0000     2.9999 
   C  43    6.2450     5.2915     3.7893    10.4403     4.5826     3.6055 
   H  44    2.3221     1.6310     2.6215     5.5021     2.2777     2.3358 
   H  45    3.2101     2.9405     3.3533     4.8399     3.7919     3.9649 
   H  46    5.1985     4.6353     2.6009     6.9213     5.2171     4.9679 
   H  47    5.0633     4.2857     1.2347     7.6419     4.6144     4.1259 
   H  48    3.9427     3.0576     0.8743     7.1662     3.2470     2.7105 
   H  49    1.0828     2.0790     5.7661     3.4601     2.7608     3.7111 
   H  50    1.3800     2.3800     6.0953     3.3533     3.0073     3.9755 
   H  51    2.7430     3.7288     7.5052     3.2380     4.2028     5.2004 
   H  52    3.8242     4.8212     8.3922     2.2901     5.4428     6.4222 
   H  53    3.5191     4.3318     7.1742     0.8743     5.2330     6.0634 
   H  54    4.2555     3.3133     0.6199     7.6834     3.3302     2.6380 
   H  55    5.0225     4.0621     0.6200     8.4694     3.9768     3.1764 
   H  56    3.0771     3.0890     4.2100     3.9878     4.0432     4.4071 
   H  57    4.4655     4.3520     4.3433     4.8297     5.2420     5.4294 
   H  58    4.0507     4.8210     7.4598     0.6199     5.7469     6.5469 
   H  59    4.8282     5.6148     8.2058     0.6200     6.5338     7.3422 
   H  60    6.0090     5.5290     3.5192     7.1966     6.1672     5.9579 
   H  61    6.2344     5.5624     2.6200     8.1549     6.0011     5.5755 
   H  62    2.2901     3.1407     7.0137     4.3433     3.3532     4.3433 
   H  63    4.2100     5.1927     8.9686     3.5191     5.6199     6.6200 
   H  64    4.8212     5.8193     9.3796     2.6200     6.4221     7.4070 
   H  65    1.4158     1.8397     5.6115     5.1927     1.7732     2.7431 
   H  66    6.1739     5.2329     1.4158     9.3914     5.1812     4.3716 
   H  67    5.7415     6.6018     9.3796     1.4158     7.4715     8.3334 
   H  68    2.8292     1.8397     2.6427     6.9559     1.4158     0.6200 
   H  69    2.6200     2.2901     5.0947     6.8428     1.4158     1.8397 
   H  70    3.5191     2.8292     4.3767     7.8743     1.8397     1.4158 
   H  71    5.2330     4.4726     4.8747     9.5918     3.5191     2.8291 
   H  72    4.2029     3.2070     2.0792     8.2283     2.7431     1.7732 
   H  73    6.6018     5.7415     5.0497    10.9336     4.8708     4.0130 
   H  74    5.8193     4.8212     2.4616     9.7592     4.3433     3.3532 
   H  75    7.6540     6.7055     4.9099    11.8551     5.9770     5.0104 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0000     0.0000 
   C  39    1.7320     1.0000     0.0000 
   C  40    1.7320     1.0000     1.7320     0.0000 
   C  41    2.6458     1.7321     1.0001     2.0000     0.0000 
   C  42    2.6457     1.7320     2.0000     1.0000     1.7321     0.0000 
   C  43    3.0000     2.0000     1.7321     1.7321     1.0000     1.0001 
   H  44    3.3141     3.7751     4.7727     3.4629     5.3896     4.2731 
   H  45    4.9449     5.3660     6.3660     4.9400     6.9187     5.6343 
   H  46    5.7804     5.8202     6.7532     5.0601     7.0049     5.3913 
   H  47    4.7905     4.6561     5.5322     3.8056     5.6864     4.0265 
   H  48    3.3971     3.3681     4.3056     2.6371     4.6198     3.1238 
   H  49    4.4802     5.4057     6.2066     5.6632     7.1185     6.6499 
   H  50    4.7100     5.6519     6.4283     5.9434     7.3542     6.9342 
   H  51    5.8141     6.7958     7.4795     7.1975     8.4454     8.1965 
   H  52    7.1151     8.0774     8.8104     8.3955     9.7593     9.3863 
   H  53    6.9559     7.7951     8.6824     7.8437     9.5271     8.7695 
   H  54    3.1734     2.9899     3.8796     2.1671     4.1135     2.5623 
   H  55    3.5220     3.1111     3.8722     2.1539     3.9075     2.2167 
   H  56    5.4063     5.9415     6.9359     5.6187     7.5619     6.3752 
   H  57    6.4044     6.7835     7.7816     6.2832     8.2798     6.8904 
   H  58    7.4597     8.2753     9.1796     8.2784    10.0051     9.1851 
   H  59    8.2506     9.0712     9.9726     9.0740    10.8013     9.9776 
   H  60    6.7794     6.8134     7.7386     6.0349     7.9592     6.3152 
   H  61    6.2577     6.1017     6.9502     5.2182     7.0269     5.3198 
   H  62    4.8212     5.8193     6.4221     6.3328     7.4070     7.3296 
   H  63    7.1725     8.1660     8.7922     8.6200     9.7747     9.6199 
   H  64    8.0774     9.0478     9.7592     9.3863    10.7175    10.3790 
   H  65    3.2070     4.2029     4.8399     4.7206     5.8142     5.7153 
   H  66    4.6446     4.1035     4.7223     3.1052     4.5350     2.8121 
   H  67    9.2024    10.0650    10.9336    10.1333    11.7968    11.0591 
   H  68    1.4158     1.8396     2.8291     1.7732     3.5191     2.7430 
   H  69    1.7732     2.7430     3.2069     3.4849     4.2029     4.4186 
   H  70    0.6200     1.4158     1.8396     2.2901     2.8292     3.1407 
   H  71    1.8396     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  72    1.8397     1.4158     2.2900     0.6200     2.6200     1.4157 
   H  73    3.1408     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  74    3.1407     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  75    4.3433     3.3533     2.8292     3.1408     1.8396     2.2901 

              C  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   H  44    5.1757     0.0000 
   H  45    6.5938     1.6309     0.0000 
   H  46    6.3874     3.0073     2.2400     0.0000 
   H  47    5.0139     2.7423     2.8059     1.4158     0.0000 
   H  48    4.1173     1.7472     2.6200     2.4522     1.4158     0.0000 
   H  49    7.3159     3.1965     3.6845     5.8459     5.9110     4.9025 
   H  50    7.5805     3.5280     3.9846     6.1604     6.2413     5.2326 
   H  51    8.7718     4.9436     5.3026     7.5151     7.6515     6.6451 
   H  52   10.0242     5.7729     5.7562     7.9936     8.3574     7.5183 
   H  53    9.5669     4.6416     4.0718     6.2172     6.8562     6.3223 
   H  54    3.5606     2.2031     3.2031     2.8966     1.6664     0.5869 
   H  55    3.1983     2.9992     3.9061     3.2087     1.8170     1.3134 
   H  56    7.3109     2.1734     0.8743     2.9788     3.6739     3.4458 
   H  57    7.8751     3.0937     1.4674     2.2901     3.4458     3.7759 
   H  58   10.0076     4.9921     4.2480     6.3079     7.0533     6.6247 
   H  59   10.8037     5.7705     4.9451     6.9270     7.7480     7.3806 
   H  60    7.3039     3.9196     2.8736     1.0000     2.2900     3.4457 
   H  61    6.2750     3.9460     3.4457     1.2346     1.4673     2.8736 
   H  62    7.8169     4.6119     5.3441     7.4461     7.3518     6.1917 
   H  63   10.1570     6.3942     6.6364     8.8705     9.0827     8.1061 
   H  64   11.0047     6.7585     6.6642     8.8913     9.3133     8.5054 
   H  65    6.1988     3.4617     4.5840     6.4508     6.1165     4.8415 
   H  66    3.6566     4.0373     4.6469     3.3533     2.0000     2.2901 
   H  67   11.8552     6.9023     6.1428     8.1297     8.9476     8.5449 
   H  68    3.4849     1.9543     3.5725     4.3952     3.5108     2.0950 
   H  69    4.7206     3.6931     5.1911     6.6081     5.9100     4.5053 
   H  70    3.3533     3.7429     5.3665     6.3375     5.3884     3.9858 
   H  71    2.2901     5.0798     6.6987     7.2359     6.0573     4.7838 
   H  72    2.2901     2.8860     4.3307     4.4671     3.2516     2.0294 
   H  73    1.4158     5.9966     7.5343     7.6136     6.2844     5.2371 
   H  74    1.4158     4.2991     5.5361     5.0560     3.6572     2.9428 
   H  75    1.4157     6.5549     7.9194     7.4939     6.0850     5.3703 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.3315     0.0000 
   H  51    1.7472     1.4158     0.0000 
   H  52    2.7423     2.4522     1.4158     0.0000 
   H  53    2.6803     2.6200     2.8059     2.2400     0.0000 
   H  54    5.2627     5.5888     6.9897     7.9300     6.8309     0.0000 
   H  55    6.0436     6.3679     7.7627     8.7221     7.6201     0.7971 
   H  56    3.2933     3.5568     4.7698     5.0615     3.2464     4.0204 
   H  57    4.7045     4.9603     6.1252     6.2706     4.2374     4.3562 
   H  58    3.2524     3.2032     3.3548     2.6367     0.5869     7.1536 
   H  59    3.9867     3.9062     3.8564     2.8866     1.3135     7.9175 
   H  60    6.5574     6.8582     8.1630     8.5043     6.5726     3.8678 
   H  61    6.9647     7.2865     8.6650     9.2002     7.4512     3.1204 
   H  62    1.7000     1.4674     1.2347     2.6458     3.7759     6.4497 
   H  63    3.2037     2.8736     1.4674     1.2347     3.4458     8.4564 
   H  64    3.7403     3.4457     2.2901     1.0000     2.8736     8.9239 
   H  65    1.7699     1.8396     2.6457     4.0130     4.4422     5.0186 
   H  66    7.1697     7.4976     8.9034     9.8073     8.5641     1.9203 
   H  67    4.7939     4.6469     4.2400     2.9788     2.2901     9.0720 
   H  68    3.9120     4.2029     5.5039     6.6527     6.0828     2.0230 
   H  69    3.3827     3.5191     4.3589     5.7415     6.0492     4.4751 
   H  70    4.4643     4.6597     5.6519     7.0000     7.0383     3.7849 
   H  71    6.1951     6.3916     7.3541     8.7177     8.7485     4.3939 
   H  72    5.2850     5.5797     6.8831     8.0270     7.3542     1.5911 
   H  73    7.6199     7.8437     8.8881    10.2247    10.0724     4.7259 
   H  74    6.9002     7.1975     8.5025     9.6424     8.8881     2.3578 
   H  75    8.7213     8.9813    10.1488    11.4194    10.9815     4.7916 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    4.7479     0.0000 
   H  57    4.9496     1.4158     0.0000 
   H  58    7.9335     3.3884     4.2100     0.0000 
   H  59    8.6923     4.0742     4.7475     0.7971     0.0000 
   H  60    4.1067     3.4457     2.3715     6.5767     7.1169     0.0000 
   H  61    3.1205     4.2100     3.4641     7.5408     8.1524     1.3800 
   H  62    7.1833     4.9925     6.4044     4.3562     4.9496     8.2057 
   H  63    9.2301     6.0231     7.3105     3.8678     4.1067     9.4605 
   H  64    9.7170     5.9300     7.0668     3.1205     3.1205     9.3531 
   H  65    5.7101     4.4927     5.8768     5.0188     5.7400     7.3145 
   H  66    1.2046     5.5189     5.4400     8.8293     9.5618     4.0601 
   H  67    9.8532     5.2739     5.9361     1.9203     1.2045     8.3010 
   H  68    2.5941     4.1076     5.0189     6.5313     7.3282     5.3907 
   H  69    5.0054     5.3781     6.6283     6.6082     7.3613     7.5689 
   H  70    4.1417     5.7590     6.8333     7.5657     8.3466     7.3339 
   H  71    4.4433     7.2142     8.1383     9.2660    10.0521     8.2287 
   H  72    1.7229     5.0254     5.6647     7.7698     8.5627     5.4495 
   H  73    4.4931     8.1698     8.8990    10.5599    11.3550     8.5627 
   H  74    1.8475     6.3209     6.7118     9.2748    10.0602     5.9418 
   H  75    4.2922     8.6653     9.1462    11.4191    12.2148     8.3535 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    8.5137     0.0000 
   H  63   10.0456     2.3716     0.0000 
   H  64   10.1090     3.4641     1.3800     0.0000 
   H  65    7.4014     1.6199     3.9665     4.9339     0.0000 
   H  66    2.8059     8.3662    10.3689    10.7952     6.9097     0.0000 
   H  67    9.3536     5.4400     4.0601     2.8059     6.4759    10.7458 
   H  68    4.9648     4.7432     6.9508     7.6484     3.1864     3.7965 
   H  69    7.3339     3.2380     5.6083     6.6486     1.7321     6.1913 
   H  70    6.8546     4.5826     6.9530     7.9372     3.0074     5.2592 
   H  71    7.4920     6.2449     8.6141     9.6436     4.7100     5.3279 
   H  72    4.6891     6.0953     8.3273     9.0240     4.5098     2.8072 
   H  73    7.6070     7.8143    10.1859    11.1707     6.2450     5.0574 
   H  74    4.8707     7.6952     9.9445    10.6403     6.0953     2.2519 
   H  75    7.2067     9.1610    11.5157    12.3953     7.5498     4.4325 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    8.3705     0.0000 
   H  69    8.1644     2.4522     0.0000 
   H  70    9.2441     1.9436     1.3800     0.0000 
   H  71   10.9687     3.1269     3.0073     1.7320     0.0000 
   H  72    9.6437     1.3800     3.4724     2.4522     2.8059     0.0000 
   H  73   12.3328     4.1077     4.5826     3.2380     1.6200     3.2400 
   H  74   11.1707     2.9999     4.9003     3.6739     3.2400     1.6199 
   H  75   13.2702     4.9003     6.0000     4.6200     3.2380     3.6739 

              H  73      H  74      H  75
              ---------------------------------
   H  73    0.0000 
   H  74    2.8059     0.0000 
   H  75    1.7320     2.4522     0.0000 



ATOMIC CHARGES
   O   1   -0.3620209805
   O   2   -0.3609564309
   O   3   -0.3713844482
   O   4   -0.3864430752
   O   5   -0.3864872891
   O   6   -0.3864907501
   O   7   -0.3862205866
   O   8   -0.3864773809
   O   9   -0.3864904135
   O  10   -0.2885035145
   O  11   -0.2881301868
   O  12   -0.5054664610
   O  13   -0.3923674256
   O  14   -0.3923672415
   O  15   -0.5059417194
   O  16   -0.5067685303
   C  17    0.1307000237
   C  18    0.2192874161
   C  19    0.1131599006
   C  20    0.1118519695
   C  21    0.1117217573
   C  22    0.1105421406
   C  23    0.1192572918
   C  24    0.1139138157
   C  25    0.0716795019
   C  26    0.2069935963
   C  27    0.1120596580
   C  28    0.1117436882
   C  29    0.1108171274
   C  30    0.2118702622
   C  31    0.1401177139
   C  32    0.1039757856
   C  33    0.0729255331
   C  34    0.0729378071
   C  35    0.1309853891
   C  36   -0.0187989200
   C  37   -0.0511223356
   C  38   -0.0246940944
   C  39   -0.0511442291
   C  40   -0.0511442291
   C  41   -0.0196230149
   C  42   -0.0196230149
   C  43    0.1168979551
   H  44    0.0661002625
   H  45    0.0647168885
   H  46    0.0646738248
   H  47    0.0646704639
   H  48    0.0645785329
   H  49    0.0675556228
   H  50    0.0649461688
   H  51    0.0646835074
   H  52    0.0646707867
   H  53    0.0645907833
   H  54    0.0583689690
   H  55    0.0583689690
   H  56    0.2114119956
   H  57    0.2100042807
   H  58    0.0583691454
   H  59    0.0583691454
   H  60    0.2100035829
   H  61    0.2100035353
   H  62    0.2100164988
   H  63    0.2100037615
   H  64    0.2100035371
   H  65    0.2921798744
   H  66    0.2095080242
   H  67    0.2095080252
   H  68    0.0654336288
   H  69    0.2921633540
   H  70    0.0624568100
   H  71    0.0624565647
   H  72    0.0624565647
   H  73    0.0654116040
   H  74    0.0654116040
   H  75    0.2921316229


BOND ANGLES
  17    1   22   C3   O3   C3    120.001
  23    2   29   C3   O3   C3    119.999
  18    3   56   C3   O3   HO    120.001
  19    4   57   C3   O3   HO    119.997
  20    5   60   C3   O3   HO    119.998
  21    6   61   C3   O3   HO    119.998
  24    7   62   C3   O3   HO    119.998
  27    8   63   C3   O3   HO    120.002
  28    9   64   C3   O3   HO    120.001
  31   12   65   C2   O2   HO    120.002
  33   13   66   C3   O3   HO    119.998
  34   14   67   C3   O3   HO    120.000
  35   15   69   C2   O2   HO    119.997
  43   16   75  Car   O3   HO    119.998
   1   17   18   O3   C3   C3    120.001
   1   17   19   O3   C3   C3    120.001
   1   17   44   O3   C3   HC     59.999
  18   17   19   C3   C3   C3    119.999
  18   17   44   C3   C3   HC     60.001
  19   17   44   C3   C3   HC    179.974
   3   18   17   O3   C3   C3     60.001
   3   18   26   O3   C3   C2     90.000
   3   18   30   O3   C3   C2    150.001
  17   18   26   C3   C3   C2    150.001
  17   18   30   C3   C3   C2     90.000
  26   18   30   C2   C3   C2    119.999
   4   19   17   O3   C3   C3    120.001
   4   19   20   O3   C3   C3    119.998
   4   19   45   O3   C3   HC     59.998
  17   19   20   C3   C3   C3    120.001
  17   19   45   C3   C3   HC     60.002
  20   19   45   C3   C3   HC    179.974
   5   20   19   O3   C3   C3    120.001
   5   20   21   O3   C3   C3    120.001
   5   20   46   O3   C3   HC     60.002
  19   20   21   C3   C3   C3    119.998
  19   20   46   C3   C3   HC    179.974
  21   20   46   C3   C3   HC     59.998
   6   21   20   O3   C3   C3    120.001
   6   21   22   O3   C3   C3    120.001
   6   21   47   O3   C3   HC     59.999
  20   21   22   C3   C3   C3    119.998
  20   21   47   C3   C3   HC    179.974
  22   21   47   C3   C3   HC     60.002
   1   22   21   O3   C3   C3    120.001
   1   22   33   O3   C3   C3    120.001
   1   22   48   O3   C3   HC     60.002
  21   22   33   C3   C3   C3    119.998
  21   22   48   C3   C3   HC    179.974
  33   22   48   C3   C3   HC     59.998
   2   23   24   O3   C3   C3    120.001
   2   23   25   O3   C3   C2    120.001
   2   23   49   O3   C3   HC    179.974
  24   23   25   C3   C3   C2    119.998
  24   23   49   C3   C3   HC     60.003
  25   23   49   C2   C3   HC     59.995
   7   24   23   O3   C3   C3    119.998
   7   24   27   O3   C3   C3    120.001
   7   24   50   O3   C3   HC     59.995
  23   24   27   C3   C3   C3    120.001
  23   24   50   C3   C3   HC     60.003
  27   24   50   C3   C3   HC    179.974
  23   25   26   C3   C2   C2    119.998
  23   25   31   C3   C2   C2    120.001
  26   25   31   C2   C2   C2    120.001
  10   26   18   O2   C2   C3    120.001
  10   26   25   O2   C2   C2    119.998
  18   26   25   C3   C2   C2    120.001
   8   27   24   O3   C3   C3    120.001
   8   27   28   O3   C3   C3    120.001
   8   27   51   O3   C3   HC     60.003
  24   27   28   C3   C3   C3    119.999
  24   27   51   C3   C3   HC     59.998
  28   27   51   C3   C3   HC    179.974
   9   28   27   O3   C3   C3    119.999
   9   28   29   O3   C3   C3    120.001
   9   28   52   O3   C3   HC     59.999
  27   28   29   C3   C3   C3    120.001
  27   28   52   C3   C3   HC     59.999
  29   28   52   C3   C3   HC    179.974
   2   29   28   O3   C3   C3    120.001
   2   29   34   O3   C3   C3    119.999
   2   29   53   O3   C3   HC     59.999
  28   29   34   C3   C3   C3    120.001
  28   29   53   C3   C3   HC    179.974
  34   29   53   C3   C3   HC     59.999
  11   30   18   O2   C2   C3    119.999
  11   30   32   O2   C2   C2    120.001
  18   30   32   C3   C2   C2    120.001
  12   31   25   O2   C2   C2    120.001
  12   31   32   O2   C2   C2    120.001
  25   31   32   C2   C2   C2    119.999
  30   32   31   C2   C2   C2    120.001
  30   32   35   C2   C2   C2    120.001
  31   32   35   C2   C2   C2    119.999
  13   33   22   O3   C3   C3    119.998
  13   33   54   O3   C3   HC    160.007
  13   33   55   O3   C3   HC     79.998
  22   33   54   C3   C3   HC     79.995
  22   33   55   C3   C3   HC    160.004
  54   33   55   HC   C3   HC     80.009
  14   34   29   O3   C3   C3    120.001
  14   34   58   O3   C3   HC    159.999
  14   34   59   O3   C3   HC     79.990
  29   34   58   C3   C3   HC     80.000
  29   34   59   C3   C3   HC    160.009
  58   34   59   HC   C3   HC     80.009
  15   35   32   O2   C2   C2    120.001
  15   35   36   O2   C2   C2    119.998
  32   35   36   C2   C2   C2    120.001
  35   36   37   C2   C2   C2    120.001
  35   36   68   C2   C2   HC    119.998
  37   36   68   C2   C2   HC    120.001
  36   37   38   C2   C2  Car    119.999
  36   37   70   C2   C2   HC    120.001
  38   37   70  Car   C2   HC    120.001
  37   38   39   C2  Car  Car    119.999
  37   38   40   C2  Car  Car    120.001
  39   38   40  Car  Car  Car    120.001
  38   39   41  Car  Car  Car    120.001
  38   39   71  Car  Car   HC    120.001
  41   39   71  Car  Car   HC    119.998
  38   40   42  Car  Car  Car    120.001
  38   40   72  Car  Car   HC    120.002
  42   40   72  Car  Car   HC    119.998
  39   41   43  Car  Car  Car    119.998
  39   41   73  Car  Car   HC    120.000
  43   41   73  Car  Car   HC    120.002
  40   42   43  Car  Car  Car    120.001
  40   42   74  Car  Car   HC    120.001
  43   42   74  Car  Car   HC    119.998
  16   43   41   O3  Car  Car    120.001
  16   43   42   O3  Car  Car    120.001
  41   43   42  Car  Car  Car    119.998


TORSION ANGLES
  22    1   17   18    179.974
  22    1   17   19      0.026
  22    1   17   44    179.974
  17    1   22   21      0.026
  17    1   22   33    179.974
  17    1   22   48    179.974
  29    2   23   24      0.026
  29    2   23   25    179.974
  29    2   23   49    179.974
  23    2   29   28      0.026
  23    2   29   34    179.974
  23    2   29   53    179.974
  56    3   18   17    179.974
  56    3   18   26      0.026
  56    3   18   30    179.974
  17   19    4   57    179.974
  20   19    4   57      0.026
  45   19    4   57    179.974
  19   20    5   60    179.974
  21   20    5   60      0.026
  46   20    5   60      0.026
  20   21    6   61      0.026
  22   21    6   61    179.974
  47   21    6   61    179.974
  23   24    7   62    179.974
  27   24    7   62      0.026
  50   24    7   62    179.974
  24   27    8   63    179.974
  28   27    8   63      0.026
  51   27    8   63    179.974
  27   28    9   64      0.026
  29   28    9   64    179.974
  52   28    9   64      0.026
  65   12   31   25    179.974
  65   12   31   32      0.026
  66   13   33   22    179.974
  66   13   33   54      0.026
  66   13   33   55      0.026
  67   14   34   29    179.974
  67   14   34   58      0.026
  67   14   34   59      0.026
  69   15   35   32    179.974
  69   15   35   36      0.026
  75   16   43   41      0.026
  75   16   43   42    179.974
   1   17   18    3    179.974
   1   17   18   26    179.974
   1   17   18   30      0.026
  19   17   18    3      0.026
  19   17   18   26      0.026
  19   17   18   30    179.974
  44   17   18    3    179.974
  44   17   18   26    179.974
  44   17   18   30      0.026
   1   17   19    4    179.974
   1   17   19   20      0.026
   1   17   19   45    179.974
  18   17   19    4      0.026
  18   17   19   20    179.974
  18   17   19   45      0.026
  44   17   19    4      0.026
  44   17   19   20    179.974
  44   17   19   45      0.026
   3   18   26   10      0.026
   3   18   26   25    179.974
  17   18   26   10      0.026
  17   18   26   25    179.974
  30   18   26   10    179.974
  30   18   26   25      0.026
   3   18   30   11      0.026
   3   18   30   32    179.974
  17   18   30   11      0.026
  17   18   30   32    179.974
  26   18   30   11    179.974
  26   18   30   32      0.026
   4   19   20    5      0.026
   4   19   20   21    179.974
   4   19   20   46    179.974
  17   19   20    5    179.974
  17   19   20   21      0.026
  17   19   20   46      0.026
  45   19   20    5      0.026
  45   19   20   21    179.974
  45   19   20   46    179.974
   5   20   21    6      0.026
   5   20   21   22    179.974
   5   20   21   47    180.000
  19   20   21    6    179.974
  19   20   21   22      0.026
  19   20   21   47    180.000
  46   20   21    6      0.026
  46   20   21   22    179.974
  46   20   21   47    180.000
   6   21   22    1    179.974
   6   21   22   33      0.026
   6   21   22   48      0.026
  20   21   22    1      0.026
  20   21   22   33    179.974
  20   21   22   48    179.974
  47   21   22    1    179.974
  47   21   22   33      0.026
  47   21   22   48      0.026
   1   22   33   13    179.974
   1   22   33   54      0.026
   1   22   33   55      0.026
  21   22   33   13      0.026
  21   22   33   54    179.974
  21   22   33   55    179.974
  48   22   33   13    179.974
  48   22   33   54      0.026
  48   22   33   55      0.026
   2   23   24    7    179.974
   2   23   24   27      0.026
   2   23   24   50    179.974
  25   23   24    7      0.026
  25   23   24   27    179.974
  25   23   24   50      0.026
  49   23   24    7      0.026
  49   23   24   27    179.974
  49   23   24   50      0.026
   2   23   25   26      0.026
   2   23   25   31    179.974
  24   23   25   26    179.974
  24   23   25   31      0.026
  49   23   25   26    179.974
  49   23   25   31      0.026
   7   24   27    8      0.026
   7   24   27   28    179.974
   7   24   27   51      0.026
  23   24   27    8    179.974
  23   24   27   28      0.026
  23   24   27   51    179.974
  50   24   27    8      0.026
  50   24   27   28    179.974
  50   24   27   51      0.026
  23   25   26   10      0.026
  23   25   26   18    179.974
  31   25   26   10    179.974
  31   25   26   18      0.026
  23   25   31   12      0.026
  23   25   31   32    179.974
  26   25   31   12    179.974
  26   25   31   32      0.026
   8   27   28    9      0.026
   8   27   28   29    179.974
   8   27   28   52      0.026
  24   27   28    9    179.974
  24   27   28   29      0.026
  24   27   28   52    179.974
  51   27   28    9    179.974
  51   27   28   29      0.026
  51   27   28   52    179.974
   9   28   29    2    179.974
   9   28   29   34      0.026
   9   28   29   53    180.000
  27   28   29    2      0.026
  27   28   29   34    179.974
  27   28   29   53    180.000
  52   28   29    2    180.000
  52   28   29   34    180.000
  52   28   29   53    180.000
   2   29   34   14    179.974
   2   29   34   58      0.026
   2   29   34   59      0.026
  28   29   34   14      0.026
  28   29   34   58    179.974
  28   29   34   59    179.974
  53   29   34   14    179.974
  53   29   34   58      0.026
  53   29   34   59      0.026
  11   30   32   31    179.974
  11   30   32   35      0.026
  18   30   32   31      0.026
  18   30   32   35    179.974
  12   31   32   30    179.974
  12   31   32   35      0.026
  25   31   32   30      0.026
  25   31   32   35    179.974
  30   32   35   15    179.974
  30   32   35   36      0.026
  31   32   35   15      0.026
  31   32   35   36    179.974
  15   35   36   37      0.026
  15   35   36   68    179.974
  32   35   36   37    179.974
  32   35   36   68      0.026
  35   36   37   38    179.974
  35   36   37   70      0.026
  68   36   37   38      0.026
  68   36   37   70    179.974
  36   37   38   39    179.974
  36   37   38   40      0.026
  70   37   38   39      0.026
  70   37   38   40    179.974
  37   38   39   41    179.974
  37   38   39   71      0.026
  40   38   39   41      0.026
  40   38   39   71    179.974
  37   38   40   42    179.974
  37   38   40   72      0.026
  39   38   40   42      0.026
  39   38   40   72    179.974
  38   39   41   43      0.026
  38   39   41   73    179.974
  71   39   41   43    179.974
  71   39   41   73      0.026
  38   40   42   43      0.026
  38   40   42   74    179.974
  72   40   42   43    179.974
  72   40   42   74      0.026
  39   41   43   16    179.974
  39   41   43   42      0.026
  73   41   43   16      0.026
  73   41   43   42    179.974
  40   42   43   16    179.974
  40   42   43   41      0.026
  74   42   43   16      0.026
  74   42   43   41    179.974


CHIRAL ATOMS
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974
  74   42   43   41    179.974