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[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-12-hydroxyoctadec-9-enoate
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-12-hydroxyoctadec-9-enoate ID: AN-23937
CAS:78-22-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC(CO)(CO)CO)C(=O)CCCCCCC/C=C/CC(O)CCCCCC	6436861
FORMULA: C23H44O6
MASS: 416.5919
EXACT MASS: 416.3137891
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.4494     0.0000 
   O   3    2.4494     3.4640     0.0000 
   O   4    3.4641     2.4495     2.4495     0.0000 
   O   5   10.4403    12.1464    12.4283    13.8924     0.0000 
   O   6    1.7321     4.1468     2.6084     4.5826     9.8488     0.0000 
   C   7    1.7320     1.7320     1.7320     1.7321    12.1655     3.0000 
   C   8    1.0000     2.3941     1.5059     2.6458    11.3578     2.0000 
   C   9    2.6457     1.5059     2.3941     1.0001    12.9999     4.0000 
   C  10    2.3941     2.6457     1.0000     1.5060    12.7615     3.1623 
   C  11    1.5059     1.0000     2.6457     2.3942    11.6251     3.1623 
   C  12   11.2695    13.1808    13.0487    14.7310     1.7321    10.4403 
   C  13    4.3590     6.4600     6.1861     7.8103     6.2449     3.6055 
   C  14   12.1244    13.9642    13.9642    15.5885     2.0000    11.3578 
   C  15    3.4641     5.4772     5.4772     6.9282     7.0000     2.9999 
   C  16    5.1962     7.1414     7.1414     8.6603     5.2915     4.5826 
   C  17   10.3923    12.2474    12.2474    13.8564     1.0000     9.6436 
   C  18   13.0000    14.8906    14.7739    16.4621     3.0000    12.1655 
   C  19    2.6458     4.8715     4.5020     6.0828     7.9372     2.0000 
   C  20    6.0828     8.1075     7.8910     9.5394     4.5826     5.2915 
   C  21    9.5394    11.4774    11.3255    13.0000     1.7320     8.7177 
   C  22    1.7321     3.8730     3.8730     5.1962     8.7177     1.7320 
   C  23   13.8564    15.6843    15.6843    17.3205     3.6055    13.0766 
   C  24    6.9282     8.8317     8.8317    10.3923     3.6055     6.2449 
   C  25    1.0001     3.4252     2.8754     4.3590     9.6436     1.0000 
   C  26    8.6603    10.5356    10.5356    12.1244     2.0000     7.9372 
   C  27   14.7310    16.6052    16.5006    18.1935     4.5826    13.8924 
   C  28    7.8103     9.7843     9.6056    11.2695     2.9999     7.0000 
   C  29   15.5885    17.4069    17.4069    19.0526     5.2915    14.7986 
   H  30    1.0812     2.9877     1.4738     3.1512    11.0379     1.4333 
   H  31    1.5967     2.7470     0.8898     2.4060    11.8229     2.1944 
   H  32    3.1512     1.4739     2.9877     1.0812    13.3889     4.5875 
   H  33    2.4059     0.8898     2.7470     1.5968    12.5918     3.9399 
   H  34    2.9878     3.1512     1.0812     1.4739    13.2936     3.5808 
   H  35    2.7471     2.4059     1.5967     0.8898    13.1812     3.7193 
   H  36    1.4739     1.0812     3.1512     2.9878    11.1525     3.2059 
   H  37    0.8898     1.5967     2.4059     2.7471    11.1621     2.5507 
   H  38   11.6976    13.6598    13.4103    15.1524     2.3451    10.8036 
   H  39   10.9035    12.8795    12.6145    14.3570     2.0295    10.0075 
   H  40    4.8282     7.0049     6.5049     8.2506     5.9980     3.8981 
   H  41    4.0507     6.2772     5.7140     7.4597     6.7558     3.1101 
   H  42   11.7355    13.5165    13.6376    15.1974     1.4333    11.0379 
   H  43   12.5319    14.3102    14.4247    15.9941     2.1944    11.8229 
   H  44    3.1022     4.9596     5.2808     6.5469     7.3455     2.9560 
   H  45    3.8918     5.7342     6.0142     7.3422     6.5507     3.5888 
   H  46    4.8211     6.6496     6.8926     8.2754     5.6192     4.3997 
   H  47    5.6148     7.4338     7.6519     9.0712     4.8263     5.1244 
   H  48   10.9337    12.7409    12.8249    14.3967     0.8743    10.2247 
   H  49   13.4243    15.3613    15.1398    16.8812     3.5888    12.5338 
   H  50   12.6296    14.5774    14.3439    16.0856     2.9561    11.7376 
   H  51    3.1512     5.4486     4.7888     6.5338     7.6548     2.1943 
   H  52    2.4060     4.7733     4.0038     5.7470     8.4274     1.4332 
   H  53    6.5338     8.6283     8.2276     9.9726     4.3997     5.6192 
   H  54    5.7470     7.8755     7.4344     9.1797     5.1244     4.8263 
   H  55    9.9726    11.9670    11.6814    13.4243     2.0295     9.0739 
   H  56    9.1797    11.1921    10.8862    12.6296     2.3450     8.2784 
   H  57    1.4156     3.3133     3.7773     4.8211     9.0739     2.0295 
   H  58    2.1829     4.0620     4.4486     5.6148     8.2784     2.3450 
   H  59   13.4663    15.2418    15.3494    16.9287     3.1102    12.7457 
   H  60   14.2629    16.0363    16.1386    17.7255     3.8982    13.5338 
   H  61    6.5469     8.3568     8.5514    10.0051     3.8981     5.9980 
   H  62    7.3422     9.1456     9.3237    10.8013     3.1101     6.7558 
   H  63    8.6825    10.4516    10.6551    12.1402     1.7732     8.0774 
   H  64   15.1524    17.0690    16.8700    18.6107     5.1245    14.2646 
   H  65   14.3570    16.2825    16.0737    17.8147     4.3997    13.4680 
   H  66    7.8744     9.9441     9.5459    11.3140     3.3532     6.9386 
   H  67    2.6778     0.6201     4.0130     3.0526    11.8823     4.4092 
   H  68    3.0526     4.0130     0.6201     2.6778    12.8568     3.0081 
   H  69    4.0130     2.6778     3.0526     0.6200    14.4098     5.1928 
   H  70   11.0075    12.6683    13.0216    14.4529     0.6201    10.4482 
   H  71   15.2879    17.0524    17.1611    18.7503     4.9081    14.5556 
   H  72   16.1284    17.9139    17.9738    19.5920     5.7745    15.3663 
   H  73   15.9076    17.7759    17.6710    19.3700     5.7167    15.0632 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    1.0000     1.4142     1.4142     0.0000 
   C  11    1.0000     1.4142     1.4142     2.0000     0.0000 
   C  12   13.0000    12.1244    13.8924    13.4954    12.5649     0.0000 
   C  13    6.0828     5.1962     7.0000     6.5724     5.7275     6.9282 
   C  14   13.8564    13.0000    14.7309    14.3825    13.3844     1.0000 
   C  15    5.1961     4.3589     6.0827     5.7616     4.7753     7.8103 
   C  16    6.9282     6.0828     7.8102     7.4785     6.4863     6.0828 
   C  17   12.1243    11.2694    12.9999    12.6540    11.6565     1.0001 
   C  18   14.7309    13.8564    15.6204    15.2268    14.2878     1.7320 
   C  19    4.3589     3.4641     5.2915     4.8439     4.0664     8.6603 
   C  20    7.8102     6.9282     8.7177     8.3023     7.4210     5.1962 
   C  21   11.2694    10.3923    12.1655    11.7640    10.8447     1.7321 
   C  22    3.4641     2.6458     4.3589     4.0576     3.0880     9.5394 
   C  23   15.5884    14.7309    16.4620    16.1117    15.1132     2.6457 
   C  24    8.6602     7.8102     9.5393     9.2010     8.2060     4.3590 
   C  25    2.6458     1.7321     3.6055     3.1196     2.5036    10.3923 
   C  26   10.3923     9.5394    11.2694    10.9267     9.9301     2.6458 
   C  27   16.4621    15.5885    17.3493    16.9584    16.0129     3.4641 
   C  28    9.5394     8.6603    10.4403    10.0330     9.1291     3.4641 
   C  29   17.3205    16.4621    18.1934    17.8415    16.8428     4.3589 
   H  30    1.5967     0.6199     2.5912     1.7679     1.9933    11.7355 
   H  31    1.0812     0.6199     1.9884     0.9736     1.8412    12.5319 
   H  32    1.5968     2.5913     0.6200     1.9934     1.7680    14.3311 
   H  33    1.0812     1.9884     0.6199     1.8412     0.9736    13.5385 
   H  34    1.5968     1.9935     1.7680     0.6201     2.5913    13.9863 
   H  35    1.0813     1.8413     0.9736     0.6200     1.9884    13.9654 
   H  36    1.5968     1.7680     1.9934     2.5913     0.6200    12.1444 
   H  37    1.0812     0.9736     1.8412     1.9884     0.6199    12.0544 
   H  38   13.4243    12.5319    14.3310    13.8893    13.0197     0.6199 
   H  39   12.6295    11.7354    13.5384    13.0923    12.2311     0.6200 
   H  40    6.5338     5.6148     7.4737     6.9616     6.2385     6.5469 
   H  41    5.7469     4.8210     6.6941     6.1646     5.4819     7.3422 
   H  42   13.4663    12.6296    14.3239    14.0222    12.9638     1.0812 
   H  43   14.2628    13.4243    15.1209    14.8157    13.7605     1.5967 
   H  44    4.8210     4.0507     5.6637     5.4647     4.3154     8.2506 
   H  45    5.6148     4.8282     6.4607     6.2405     5.1097     7.4597 
   H  46    6.5469     5.7470     7.3957     7.1564     6.0424     6.5338 
   H  47    7.3421     6.5338     8.1927     7.9407     6.8379     5.7470 
   H  48   12.6651    11.8231    13.5286    13.2137    12.1740     0.8743 
   H  49   15.1523    14.2628    16.0548    15.6213    14.7363     2.1828 
   H  50   14.3570    13.4663    15.2613    14.8243    13.9459     1.4155 
   H  51    4.8281     3.8917     5.7857     5.2297     4.6119     8.2754 
   H  52    4.0507     3.1022     5.0192     4.4329     3.8942     9.0712 
   H  53    8.2505     7.3421     9.1780     8.6934     7.9099     4.8211 
   H  54    7.4597     6.5469     8.3923     7.8965     7.1372     5.6148 
   H  55   11.6975    10.8012    12.6094    12.1573    11.3077     1.4156 
   H  56   10.9035    10.0051    11.8182    11.3603    10.5221     2.1829 
   H  57    3.1022     2.4060     3.9317     3.8094     2.5952     9.9726 
   H  58    3.8917     3.1512     4.7287     4.5640     3.3853     9.1797 
   H  59   15.1973    14.3570    16.0559    15.7471    14.6951     2.4059 
   H  60   15.9941    15.1524    16.8530    16.5414    15.4919     3.1512 
   H  61    8.2753     7.4597     9.1277     8.8637     7.7715     4.8282 
   H  62    9.0712     8.2506     9.9248     9.6524     8.5677     4.0507 
   H  63   10.4108     9.5919    11.2589    10.9932     9.8954     2.8292 
   H  64   16.8812    15.9941    17.7803    17.3533    16.4563     3.8917 
   H  65   16.0855    15.1973    16.9861    16.5563    15.6644     3.1021 
   H  66    9.5919     8.6825    10.5178    10.0295     9.2422     3.5191 
   H  67    2.2901     2.8243     2.1242     3.2380     1.4158    12.9792 
   H  68    2.2901     2.1242     2.8243     1.4158     3.2380    13.4175 
   H  69    2.2901     3.2380     1.4158     2.1242     2.8243    15.2809 
   H  70   12.7289    11.9334    13.5515    13.3400    12.1694     1.8397 
   H  71   17.0190    16.1778    17.8765    17.5666    16.5138     4.1517 
   H  72   17.8601    17.0107    18.7244    18.3950    17.3663     4.9339 
   H  73   17.6387    16.7645    18.5255    18.1335    17.1878     4.6402 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.8102     0.0000 
   C  15    1.0001     8.6603     0.0000 
   C  16    1.0000     6.9282     1.7321     0.0000 
   C  17    6.0827     1.7321     6.9282     5.1961     0.0000 
   C  18    8.6602     1.0000     9.5394     7.8102     2.6458     0.0000 
   C  19    1.7321     9.5394     1.0000     2.6458     7.8102    10.3923 
   C  20    1.7320     6.0828     2.6458     1.0000     4.3589     6.9282 
   C  21    5.1961     2.6458     6.0828     4.3589     1.0000     3.4641 
   C  22    2.6458    10.3923     1.7320     3.4641     8.6602    11.2694 
   C  23    9.5393     1.7320    10.3923     8.6602     3.4641     1.0000 
   C  24    2.6457     5.1962     3.4641     1.7320     3.4641     6.0828 
   C  25    3.4641    11.2694     2.6457     4.3589     9.5393    12.1243 
   C  26    4.3589     3.4641     5.1962     3.4641     1.7320     4.3589 
   C  27   10.3923     2.6458    11.2695     9.5394     4.3590     1.7321 
   C  28    3.4641     4.3589     4.3590     2.6458     2.6457     5.1961 
   C  29   11.2694     3.4641    12.1244    10.3923     5.1962     2.6458 
   H  30    4.8211    12.6296     4.0507     5.7470    10.9035    13.4663 
   H  31    5.6148    13.4243     4.8281     6.5338    11.6975    14.2628 
   H  32    7.4738    15.1524     6.5338     8.2506    13.4243    16.0549 
   H  33    6.6942    14.3570     5.7469     7.4597    12.6295    15.2613 
   H  34    7.0786    14.8852     6.2993     8.0037    13.1602    15.7160 
   H  35    7.0373    14.8388     6.1888     7.9170    13.1076    15.6974 
   H  36    5.3846    12.9434     4.4066     6.0861    11.2209    13.8603 
   H  37    5.1785    12.8900     4.2470     5.9716    11.1592    13.7815 
   H  38    7.3421     1.0812     8.2506     6.5338     1.5968     1.4155 
   H  39    6.5468     1.5968     7.4597     5.7469     1.0812     2.1829 
   H  40    0.6199     7.4597     1.5968     1.0812     5.7469     8.2753 
   H  41    0.6200     8.2506     1.0812     1.5968     6.5338     9.0712 
   H  42    7.4597     0.6199     8.2754     6.5469     1.4156     1.5967 
   H  43    8.2505     0.6199     9.0712     7.3421     2.1829     1.0812 
   H  44    1.5968     9.0712     0.6199     2.1829     7.3421     9.9726 
   H  45    1.0812     8.2753     0.6200     1.4155     6.5468     9.1796 
   H  46    1.0812     7.3421     1.4156     0.6199     5.6147     8.2505 
   H  47    1.5967     6.5469     2.1829     0.6199     4.8210     7.4597 
   H  48    6.6486     1.2347     7.4716     5.7415     0.6201     2.2146 
   H  49    9.0711     1.5967     9.9726     8.2505     3.1512     0.6199 
   H  50    8.2753     1.0812     9.1797     7.4597     2.4060     0.6199 
   H  51    1.4156     9.1797     1.0812     2.4060     7.4597    10.0051 
   H  52    2.1829     9.9726     1.5967     3.1512     8.2505    10.8012 
   H  53    2.1828     5.7470     3.1512     1.5967     4.0507     6.5469 
   H  54    1.4155     6.5338     2.4060     1.0812     4.8281     7.3421 
   H  55    5.6147     2.4060     6.5338     4.8281     1.0812     3.1022 
   H  56    4.8210     3.1512     5.7470     4.0507     1.5967     3.8917 
   H  57    3.1512    10.8012     2.1828     3.8917     9.0711    11.6975 
   H  58    2.4060    10.0051     1.4155     3.1022     8.2753    10.9035 
   H  59    9.1796     1.4155    10.0051     8.2753     3.1022     1.0812 
   H  60    9.9726     2.1829    10.8013     9.0712     3.8918     1.5968 
   H  61    2.4059     5.6148     3.1022     1.4155     3.8917     6.5338 
   H  62    3.1512     4.8210     3.8918     2.1829     3.1021     5.7469 
   H  63    4.4726     3.5191     5.2331     3.5191     1.8396     4.4726 
   H  64   10.8012     3.1512    11.6976     9.9726     4.8282     2.1829 
   H  65   10.0050     2.4059    10.9035     9.1796     4.0507     1.4155 
   H  66    3.5191     4.4726     4.4727     2.8292     2.8291     5.2330 
   H  67    6.3840    13.7351     5.3872     6.9964    12.0302    14.6760 
   H  68    6.6132    14.3470     5.9553     7.5855    12.6396    15.1361 
   H  69    8.3705    16.1284     7.4715     9.2024    14.3966    17.0107 
   H  70    6.8428     1.7732     7.5793     5.8809     1.4158     2.7430 
   H  71   10.9973     3.1995    11.8266    10.0966     4.9156     2.5121 
   H  72   11.8230     4.0130    12.6651    10.9336     5.7415     3.2380 
   H  73   11.5684     3.8121    12.4460    10.7158     5.5323     2.9083 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.4641     0.0000 
   C  21    6.9282     3.4641     0.0000 
   C  22    1.0000     4.3589     7.8102     0.0000 
   C  23   11.2694     7.8102     4.3589    12.1243     0.0000 
   C  24    4.3589     1.0000     2.6458     5.1961     6.9282     0.0000 
   C  25    1.7320     5.1961     8.6602     1.0000    12.9999     6.0827 
   C  26    6.0828     2.6458     1.0000     6.9282     5.1961     1.7321 
   C  27   12.1244     8.6603     5.1962    13.0000     1.0001     7.8103 
   C  28    5.1962     1.7321     1.7320     6.0828     6.0827     1.0001 
   C  29   13.0000     9.5394     6.0828    13.8564     1.7321     8.6603 
   H  30    3.1022     6.5469    10.0051     2.4060    14.3570     7.4597 
   H  31    3.8917     7.3421    10.8012     3.1512    15.1523     8.2505 
   H  32    5.7858     9.1781    12.6095     4.8282    16.8812     9.9726 
   H  33    5.0192     8.3923    11.8182     4.0507    16.0855     9.1796 
   H  34    5.3599     8.8025    12.2572     4.6157    16.6116     9.7178 
   H  35    5.3052     8.7693    12.2333     4.4636    16.5700     9.6465 
   H  36    3.7909     7.0439    10.4337     2.7920    14.6681     7.7886 
   H  37    3.4919     6.8876    10.3288     2.5327    14.6210     7.6995 
   H  38    9.0712     5.6148     2.1829     9.9726     2.4059     4.8282 
   H  39    8.2753     4.8210     1.4155     9.1796     3.1512     4.0507 
   H  40    2.1829     1.4155     4.8210     3.1512     9.1796     2.4059 
   H  41    1.4155     2.1829     5.6148     2.4059     9.9726     3.1512 
   H  42    9.1797     5.7470     2.4060    10.0051     2.1828     4.8211 
   H  43    9.9726     6.5338     3.1512    10.8012     1.4155     5.6148 
   H  44    1.0812     3.1512     6.5338     1.4155    10.8012     3.8917 
   H  45    1.5968     2.4059     5.7469     2.1829    10.0050     3.1021 
   H  46    2.4060     1.5967     4.8281     3.1022     9.0711     2.1828 
   H  47    3.1512     1.0812     4.0507     3.8917     8.2753     1.4155 
   H  48    8.3705     4.9340     1.6200     9.2024     2.9435     4.0131 
   H  49   10.8012     7.3421     3.8917    11.6975     1.0812     6.5338 
   H  50   10.0051     6.5469     3.1022    10.9035     1.5967     5.7470 
   H  51    0.6199     3.1022     6.5469     1.5967    10.9035     4.0507 
   H  52    0.6199     3.8917     7.3421     1.0812    11.6975     4.8281 
   H  53    3.8917     0.6199     3.1022     4.8281     7.4597     1.0812 
   H  54    3.1022     0.6199     3.8917     4.0507     8.2505     1.5967 
   H  55    7.3421     3.8917     0.6199     8.2505     4.0507     3.1512 
   H  56    6.5469     3.1022     0.6199     7.4597     4.8281     2.4060 
   H  57    1.5967     4.8281     8.2505     0.6199    12.5318     5.6147 
   H  58    1.0812     4.0507     7.4597     0.6199    11.7354     4.8210 
   H  59   10.9035     7.4597     4.0507    11.7354     0.6199     6.5469 
   H  60   11.6976     8.2506     4.8282    12.5319     0.6200     7.3422 
   H  61    4.0507     1.0812     3.1512     4.8210     7.3421     0.6199 
   H  62    4.8282     1.5968     2.4059     5.6148     6.5468     0.6200 
   H  63    6.1648     2.8292     1.4158     6.9559     5.2330     1.8397 
   H  64   12.5319     9.0712     5.6148    13.4243     1.5968     8.2506 
   H  65   11.7354     8.2753     4.8210    12.6295     1.0812     7.4597 
   H  66    5.2331     1.8397     1.8396     6.1648     6.1647     1.4158 
   H  67    4.8815     7.9800    11.2930     3.8854    15.4460     8.6530 
   H  68    4.9659     8.2950    11.7028     4.4037    16.0595     9.2527 
   H  69    6.6486    10.0957    13.5515     5.7415    17.8601    10.9336 
   H  70    8.5255     5.1928     2.2901     9.2900     3.2069     4.2101 
   H  71   12.7227     9.2744     5.8449    13.5570     1.5201     8.3675 
   H  72   13.5515    10.0957     6.6486    14.3966     2.2901     9.2024 
   H  73   13.3005     9.8364     6.3723    14.1766     2.1115     8.9864 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.8102     0.0000 
   C  27   13.8564     6.0828     0.0000 
   C  28    6.9282     1.0000     6.9282     0.0000 
   C  29   14.7309     6.9282     1.0000     7.8102     0.0000 
   H  30    1.4156     9.1797    15.1974     8.2754    16.0856     0.0000 
   H  31    2.1829     9.9726    15.9941     9.0712    16.8812     0.7970 
   H  32    4.1347    11.6976    17.7804    10.8912    18.6107     3.1934 
   H  33    3.4019    10.9035    16.9862    10.1020    17.8147     2.6080 
   H  34    3.6540    11.4374    17.4463    10.5291    18.3392     2.2582 
   H  35    3.5732    11.3769    17.4295    10.5014    18.3015     2.2963 
   H  36    2.3976     9.5019    15.5799     8.7316    16.3944     2.2581 
   H  37    1.8897     9.4290    15.5098     8.6060    16.3523     1.4712 
   H  38   10.8012     3.1512     3.1022     3.8917     4.0507    12.1244 
   H  39   10.0050     2.4059     3.8918     3.1021     4.8282    11.3273 
   H  40    3.8917     4.0507    10.0051     3.1022    10.9035     5.1962 
   H  41    3.1021     4.8282    10.8013     3.8918    11.6976     4.3991 
   H  42   10.9035     3.1022     3.1512     4.0507     3.8917    12.2793 
   H  43   11.6975     3.8917     2.4060     4.8281     3.1022    13.0711 
   H  44    2.4059     5.6148    11.6976     4.8282    12.5319     3.8190 
   H  45    3.1512     4.8210    10.9035     4.0507    11.7354     4.5665 
   H  46    4.0507     3.8917     9.9726     3.1512    10.8012     5.4612 
   H  47    4.8281     3.1022     9.1797     2.4060    10.0051     6.2332 
   H  48   10.0957     2.2901     3.8787     3.2380     4.6695    11.4690 
   H  49   12.5318     4.8281     1.4156     5.6147     2.4060    13.8564 
   H  50   11.7354     4.0507     2.1829     4.8210     3.1512    13.0594 
   H  51    2.1828     5.7470    11.7355     4.8211    12.6296     3.4641 
   H  52    1.4155     6.5338    12.5319     5.6148    13.4243     2.6671 
   H  53    5.6147     2.4060     8.2754     1.4156     9.1797     6.9282 
   H  54    4.8210     3.1512     9.0712     2.1829     9.9726     6.1312 
   H  55    9.0711     1.5967     4.8211     2.1828     5.7470    10.3923 
   H  56    8.2753     1.0812     5.6148     1.4155     6.5338     9.5953 
   H  57    1.0812     7.3421    13.4243     6.5338    14.2628     2.3121 
   H  58    1.5967     6.5469    12.6296     5.7470    13.4663     2.9752 
   H  59   12.6295     4.8210     1.5968     5.7469     2.1829    14.0007 
   H  60   13.4243     5.6148     1.0812     6.5338     1.4155    14.7937 
   H  61    5.7469     2.1829     8.2506     1.5968     9.0712     7.1458 
   H  62    6.5338     1.4155     7.4597     1.0812     8.2753     7.9280 
   H  63    7.8743     0.6200     6.1648     1.4158     6.9559     9.2661 
   H  64   14.2628     6.5338     0.6199     7.3421     1.0812    15.5885 
   H  65   13.4662     5.7469     0.6200     6.5468     1.5968    14.7914 
   H  66    6.9559     1.4158     6.9559     0.6200     7.8743     8.2631 
   H  67    3.5920    10.3345    16.3802     9.6233    17.1612     3.3814 
   H  68    3.4039    10.9402    16.8576     9.9941    17.7759     2.0381 
   H  69    4.9340    12.6651    18.7410    11.8231    19.5920     3.7599 
   H  70   10.2247     2.6200     4.2029     3.6200     4.8399    11.6236 
   H  71   14.4497     6.6399     1.1766     7.5557     0.6200    15.8184 
   H  72   15.2808     7.4715     1.6199     8.3704     0.6200    16.6426 
   H  73   15.0324     7.2581     1.1766     8.1043     0.6200    16.3719 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.6080     0.0000 
   H  33    2.1624     0.7971     0.0000 
   H  34    1.4713     2.2581     2.2963     0.0000 
   H  35    1.5291     1.4712     1.5291     0.7971     0.0000 
   H  36    2.2963     2.2582     1.4712     3.1936     2.6081     0.0000 
   H  37    1.5290     2.2963     1.5290     2.6081     2.1625     0.7971 
   H  38   12.9214    14.7827    13.9929    14.3668    14.3729    12.6144 
   H  39   12.1243    13.9929    13.2041    13.5699    13.5763    11.8308 
   H  40    5.9932     7.9676     7.1973     7.4413     7.4530     5.9253 
   H  41    5.1961     7.1973     6.4337     6.6449     6.6580     5.1961 
   H  42   13.0711    14.7310    13.9344    14.5373    14.4636    12.5080 
   H  43   13.8634    15.5276    14.7309    15.3289    15.2590    13.3035 
   H  44    4.5664     6.0828     5.2888     6.0290     5.8490     3.9034 
   H  45    5.3282     6.8775     6.0828     6.7961     6.6369     4.6868 
   H  46    6.2332     7.8103     7.0150     7.7037     7.5636     5.6107 
   H  47    7.0107     8.6058     7.8102     8.4820     8.3550     6.4007 
   H  48   12.2613    13.9418    13.1456    13.7269    13.6584    11.7253 
   H  49   14.6534    16.5011    15.7099    16.0985    16.1039    14.3222 
   H  50   13.8564    15.7100    14.9194    15.3016    15.3073    13.5356 
   H  51    4.2611     6.3024     5.5499     5.7110     5.7261     4.3710 
   H  52    3.4641     5.5500     4.8118     4.9151     4.9328     3.7091 
   H  53    7.7252     9.6562     8.8770     9.1723     9.1817     7.5572 
   H  54    6.9282     8.8771     8.1013     8.3757     8.3861     6.8001 
   H  55   11.1893    13.0677    12.2801    12.6351    12.6420    10.9141 
   H  56   10.3923    12.2802    11.4939    11.8383    11.8457    10.1354 
   H  57    2.9752     4.3590     3.5683     4.3991     4.1490     2.2349 
   H  58    3.6917     5.1515     4.3589     5.1408     4.9285     2.9937 
   H  59   14.7936    16.4621    15.6654    16.2582    16.1923    14.2369 
   H  60   15.5871    17.2588    16.4621    17.0510    16.9882    15.0329 
   H  61    7.9279     9.5394     8.7435     9.3991     9.2847     7.3295 
   H  62    8.7128    10.3355     9.5394    10.1835    10.0780     8.1224 
   H  63   10.0521    11.6623    10.8656    11.5225    11.4192     9.4394 
   H  64   16.3855    18.2222    17.4299    17.8304    17.8352    16.0353 
   H  65   15.5884    17.4299    16.6380    17.0334    17.0385    15.2464 
   H  66    9.0600    10.9924    10.2110    10.5023    10.5216     8.8777 
   H  67    3.2477     2.0382     1.5097     3.7600     3.0232     1.2045 
   H  68    1.5097     3.3814     3.2477     1.2046     1.9203     3.7600 
   H  69    3.0231     1.2045     1.9203     2.0381     1.5096     3.3814 
   H  70   12.4060    13.9299    13.1331    13.8772    13.7517    11.6865 
   H  71   16.6119    18.2803    17.4835    18.0755    18.0135    16.0521 
   H  72   17.4373    19.1336    18.3370    18.8981    18.8484    16.9095 
   H  73   17.1686    18.9555    18.1610    18.6197    18.6056    16.7527 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38   12.4975     0.0000 
   H  39   11.7061     0.7971     0.0000 
   H  40    5.6723     6.9282     6.1311     0.0000 
   H  41    4.9056     7.7253     6.9282     0.7971     0.0000 
   H  42   12.4830     1.4514     1.6888     7.1458     7.9280     0.0000 
   H  43   13.2800     1.6887     2.2063     7.9279     8.7128     0.7970 
   H  44    3.8227     8.7128     7.9279     2.2063     1.6887     8.6603 
   H  45    4.6198     7.9279     7.1457     1.6887     1.4514     7.8632 
   H  46    5.5548     7.0107     6.2331     1.4514     1.6888     6.9282 
   H  47    6.3518     6.2332     5.4611     1.6887     2.2063     6.1312 
   H  48   11.6875     1.4766     1.2868     6.3323     7.1147     0.8135 
   H  49   14.2193     1.7320     2.5291     8.6602     9.4573     2.2062 
   H  50   13.4267     0.9350     1.7321     7.8632     8.6603     1.6887 
   H  51    4.0213     8.6603     7.8632     1.7321     0.9350     8.8489 
   H  52    3.2898     9.4573     8.6602     2.5291     1.7320     9.6360 
   H  53    7.3605     5.1962     4.3991     1.7320     2.5291     5.4612 
   H  54    6.5808     5.9932     5.1961     0.9350     1.7321     6.2332 
   H  55   10.7788     1.7321     0.9350     5.1961     5.9932     2.3121 
   H  56    9.9896     2.5291     1.7320     4.3991     5.1962     2.9752 
   H  57    2.0907    10.4246     9.6359     3.6917     2.9752    10.3923 
   H  58    2.8877     9.6360     8.8488     2.9752     2.3120     9.5953 
   H  59   14.2150     2.3120     2.9752     8.8488     9.6360     1.7320 
   H  60   15.0121     2.9752     3.6918     9.6360    10.4247     2.5291 
   H  61    7.2868     5.3282     4.5664     2.3120     2.9752     5.1962 
   H  62    8.0839     4.5664     3.8189     2.9752     3.6918     4.3991 
   H  63    9.4186     3.3946     2.7169     4.2428     4.9904     3.0690 
   H  64   15.9435     3.4641     4.2612    10.3923    11.1894     3.6917 
   H  65   15.1498     2.6670     3.4641     9.5952    10.3923     2.9752 
   H  66    8.6975     3.8653     3.0689     3.0690     3.8654     4.2428 
   H  67    1.9203    13.4752    12.7030     6.9537     6.2597    13.2697 
   H  68    3.0231    13.7599    12.9665     6.8933     6.1122    14.0387 
   H  69    3.2477    15.7105    14.9162     8.8238     8.0360    15.7278 
   H  70   11.7167     2.3980     2.2860     6.6082     7.3613     1.1541 
   H  71   16.0358     3.9245     4.6702    10.6576    11.4472     3.5531 
   H  72   16.8832     4.6496     5.4201    11.4689    12.2613     4.4026 
   H  73   16.6859     4.2642     5.0577    11.1784    11.9749     4.2935 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    9.4573     0.0000 
   H  45    8.6602     0.7971     0.0000 
   H  46    7.7252     1.7321     0.9350     0.0000 
   H  47    6.9282     2.5291     1.7320     0.7970     0.0000 
   H  48    1.6021     7.8654     7.0685     6.1338     5.3371     0.0000 
   H  49    1.6887    10.4246     9.6359     8.7127     7.9279     2.7750 
   H  50    1.4514     9.6360     8.8488     7.9279     7.1458     2.1012 
   H  51    9.6360     1.4514     1.6888     2.3121     2.9752     8.0361 
   H  52   10.4246     1.6887     2.2063     2.9752     3.6917     8.8238 
   H  53    6.2332     3.6917     2.9752     2.2062     1.6887     4.6497 
   H  54    7.0107     2.9752     2.3120     1.6887     1.4514     5.4201 
   H  55    2.9752     7.0107     6.2331     5.3281     4.5664     1.6309 
   H  56    3.6917     6.2332     5.4611     4.5664     3.8190     2.2128 
   H  57   11.1893     1.7320     2.5291     3.4641     4.2611     9.5971 
   H  58   10.3923     0.9350     1.7321     2.6671     3.4641     8.8002 
   H  59    0.9350    10.3923     9.5952     8.6602     7.8632     2.5340 
   H  60    1.7321    11.1894    10.3923     9.4573     8.6603     3.3298 
   H  61    5.9932     3.4641     2.6670     1.7320     0.9350     4.4027 
   H  62    5.1961     4.2612     3.4641     2.5291     1.7321     3.6063 
   H  63    3.8653     5.5966     4.7998     3.8653     3.0690     2.2901 
   H  64    2.9752    12.1423    11.3513    10.4246     9.6360     4.3842 
   H  65    2.3120    11.3513    10.5612     9.6359     8.8488     3.6296 
   H  66    4.9903     4.9904     4.2428     3.3946     2.7170     3.4457 
   H  67   14.0598     4.8329     5.5809     6.4733     7.2424    12.5057 
   H  68   14.8211     5.7980     6.5111     7.3696     8.1147    13.2252 
   H  69   16.5247     7.0685     7.8654     8.8002     9.5971    14.9303 
   H  70    1.7992     7.9079     7.1158     6.1882     5.3996     1.0000 
   H  71    2.7563    12.2131    11.4160    10.4810     9.6840     4.3551 
   H  72    3.6063    13.0608    12.2638    11.3289    10.5320     5.1961 
   H  73    3.5240    12.8727    12.0783    11.1468    10.3534     5.0409 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51   10.3923     9.5953     0.0000 
   H  52   11.1893    10.3923     0.7970     0.0000 
   H  53    6.9282     6.1312     3.4641     4.2611     0.0000 
   H  54    7.7252     6.9282     2.6671     3.4641     0.7970     0.0000 
   H  55    3.4641     2.6671     6.9282     7.7252     3.4641     4.2611 
   H  56    4.2611     3.4641     6.1312     6.9282     2.6671     3.4641 
   H  57   12.1422    11.3513     2.2062     1.6887     5.3281     4.5664 
   H  58   11.3513    10.5613     1.6887     1.4514     4.5664     3.8190 
   H  59    1.4514     1.6887    10.5613    11.3513     7.1458     7.9279 
   H  60    1.6888     2.2063    11.3514    12.1423     7.9280     8.7128 
   H  61    7.0107     6.2332     3.8190     4.5664     1.4514     1.6887 
   H  62    6.2331     5.4611     4.5665     5.3282     1.6888     2.2063 
   H  63    4.9903     4.2428     5.8840     6.6546     2.7170     3.3946 
   H  64    1.7321     2.5291    12.1244    12.9214     8.6603     9.4573 
   H  65    0.9350     1.7320    11.3273    12.1243     7.8632     8.6602 
   H  66    5.5965     4.7998     4.7999     5.5966     1.3415     2.1355 
   H  67   15.1620    14.3844     5.4815     4.8620     8.5241     7.7929 
   H  68   15.4851    14.6910     5.2021     4.4346     8.6006     7.8136 
   H  69   17.4373    16.6426     7.1146     6.3323    10.5403     9.7497 
   H  70    3.3571     2.8258     8.2552     9.0238     5.0189     5.7400 
   H  71    2.4199     3.0828    12.3746    13.1660     8.9465     9.7329 
   H  72    3.0231     3.7599    13.1915    13.9850     9.7497    10.5403 
   H  73    2.5475     3.3355    12.9093    13.7059     9.4480    10.2442 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    8.7127     7.9279     0.0000 
   H  58    7.9279     7.1458     0.7970     0.0000 
   H  59    3.8190     4.5664    12.1243    11.3273     0.0000 
   H  60    4.5665     5.3282    12.9214    12.1244     0.7971     0.0000 
   H  61    3.6917     2.9752     5.1961     4.3991     6.9282     7.7253 
   H  62    2.9752     2.3120     5.9932     5.1962     6.1311     6.9282 
   H  63    2.0354     1.6620     7.3281     6.5313     4.7998     5.5966 
   H  64    5.1962     5.9932    13.8634    13.0711     2.2063     1.6887 
   H  65    4.3991     5.1961    13.0710    12.2792     1.6887     1.4514 
   H  66    2.1354     1.3414     6.6546     5.8840     5.8839     6.6546 
   H  67   11.8014    11.0373     3.2882     3.9799    14.9877    15.7793 
   H  68   12.0366    11.2445     4.3501     4.9940    15.7409    16.5264 
   H  69   13.9850    13.1915     5.3371     6.1338    17.4597    18.2567 
   H  70    2.4960     2.9097     9.6320     8.8382     2.6629     3.4289 
   H  71    5.5631     6.3338    13.9450    13.1480     1.8217     1.0254 
   H  72    6.3323     7.1146    14.7927    13.9958     2.6726     1.8777 
   H  73    5.9897     6.7849    14.6000    13.8050     2.6420     1.9300 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    2.1355     1.3414     0.0000 
   H  64    8.7128     7.9279     6.6546     0.0000 
   H  65    7.9279     7.1457     5.8839     0.7971     0.0000 
   H  66    2.0354     1.6620     1.9436     7.3281     6.5312     0.0000 
   H  67    8.1516     8.9309    10.2163    16.8580    16.0766     9.8196 
   H  68    9.0002     9.7623    11.0854    17.2117    16.4170     9.9032 
   H  69   10.5320    11.3290    12.6651    19.1651    18.3699    11.8817 
   H  70    4.4782     3.6980     2.3716     4.7740     4.0920     3.9665 
   H  71    8.7490     7.9519     6.6187     1.5200     1.7880     7.6654 
   H  72    9.5971     8.8001     7.4715     1.6309     2.2128     8.4529 
   H  73    9.4233     8.6312     7.3301     0.8924     1.6344     8.1252 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    4.5802     0.0000 
   H  69    3.2387     3.2387     0.0000 
   H  70   12.3885    13.4560    14.9638     0.0000 
   H  71   16.7901    17.5463    19.2808     4.4174     0.0000 
   H  72   17.6564    18.3495    20.1264     5.2915     0.8768     0.0000 
   H  73   17.5463    18.0239    19.9175     5.3013     1.2399     0.8768 

              H  73
              -----------
   H  73    0.0000 



ATOMIC CHARGES
   O   1   -0.4638339557
   O   2   -0.3941910810
   O   3   -0.3941910810
   O   4   -0.3941910810
   O   5   -0.3914834602
   O   6   -0.2508531554
   C   7    0.0738468605
   C   8    0.1043654325
   C   9    0.0571685686
   C  10    0.0571685686
   C  11    0.0571685686
   C  12   -0.0265655952
   C  13   -0.0530357234
   C  14   -0.0507144516
   C  15   -0.0525587082
   C  16   -0.0527790830
   C  17    0.0586537978
   C  18   -0.0529852659
   C  19   -0.0429806391
   C  20   -0.0496161069
   C  21   -0.0086152577
   C  22    0.0449391575
   C  23   -0.0533048300
   C  24   -0.0347596038
   C  25    0.3070941530
   C  26   -0.0855051783
   C  27   -0.0559109559
   C  28   -0.0878507844
   C  29   -0.0652762791
   H  30    0.0705195015
   H  31    0.0705195015
   H  32    0.0565123314
   H  33    0.0565123314
   H  34    0.0565123314
   H  35    0.0565123314
   H  36    0.0565123314
   H  37    0.0565123314
   H  38    0.0290119101
   H  39    0.0290119101
   H  40    0.0265286914
   H  41    0.0265286914
   H  42    0.0266079142
   H  43    0.0266079142
   H  44    0.0265402840
   H  45    0.0265402840
   H  46    0.0265375398
   H  47    0.0265375398
   H  48    0.0596114418
   H  49    0.0265293569
   H  50    0.0265293569
   H  51    0.0270402548
   H  52    0.0270402548
   H  53    0.0268217774
   H  54    0.0268217774
   H  55    0.0332233195
   H  56    0.0332233195
   H  57    0.0377457573
   H  58    0.0377457573
   H  59    0.0265200531
   H  60    0.0265200531
   H  61    0.0307319338
   H  62    0.0307319338
   H  63    0.0569772571
   H  64    0.0262646413
   H  65    0.0262646413
   H  66    0.0568966449
   H  67    0.2094235106
   H  68    0.2094235106
   H  69    0.2094235106
   H  70    0.2097888985
   H  71    0.0229775121
   H  72    0.0229775121
   H  73    0.0229775121


BOND ANGLES
   8    1   25   C3   O3   C2    120.001
  11    2   67   C3   O3   HO    120.002
  10    3   68   C3   O3   HO    120.002
   9    4   69   C3   O3   HO    120.000
  17    5   70   C3   O3   HO    119.997
   8    7    9   C3   C3   C3    179.974
   8    7   10   C3   C3   C3     90.000
   8    7   11   C3   C3   C3     90.000
   9    7   10   C3   C3   C3     90.000
   9    7   11   C3   C3   C3     90.000
  10    7   11   C3   C3   C3    179.974
   1    8    7   O3   C3   C3    119.999
   1    8   30   O3   C3   HC     80.000
   1    8   31   O3   C3   HC    160.002
   7    8   30   C3   C3   HC    160.002
   7    8   31   C3   C3   HC     80.000
  30    8   31   HC   C3   HC     80.002
   4    9    7   O3   C3   C3    120.001
   4    9   32   O3   C3   HC     79.990
   4    9   33   O3   C3   HC    159.999
   7    9   32   C3   C3   HC    160.009
   7    9   33   C3   C3   HC     80.000
  32    9   33   HC   C3   HC     80.009
   3   10    7   O3   C3   C3    119.999
   3   10   34   O3   C3   HC     79.999
   3   10   35   O3   C3   HC    159.996
   7   10   34   C3   C3   HC    160.003
   7   10   35   C3   C3   HC     80.006
  34   10   35   HC   C3   HC     79.997
   2   11    7   O3   C3   C3    119.999
   2   11   36   O3   C3   HC     79.993
   2   11   37   O3   C3   HC    160.002
   7   11   36   C3   C3   HC    160.009
   7   11   37   C3   C3   HC     80.000
  36   11   37   HC   C3   HC     80.009
  14   12   17   C3   C3   C3    120.001
  14   12   38   C3   C3   HC     80.000
  14   12   39   C3   C3   HC    160.009
  17   12   38   C3   C3   HC    159.999
  17   12   39   C3   C3   HC     79.990
  38   12   39   HC   C3   HC     80.009
  15   13   16   C3   C3   C3    120.001
  15   13   40   C3   C3   HC    159.999
  15   13   41   C3   C3   HC     79.990
  16   13   40   C3   C3   HC     80.000
  16   13   41   C3   C3   HC    160.009
  40   13   41   HC   C3   HC     80.009
  12   14   18   C3   C3   C3    119.999
  12   14   42   C3   C3   HC     80.000
  12   14   43   C3   C3   HC    160.002
  18   14   42   C3   C3   HC    160.002
  18   14   43   C3   C3   HC     80.000
  42   14   43   HC   C3   HC     80.002
  13   15   19   C3   C3   C3    120.001
  13   15   44   C3   C3   HC    159.999
  13   15   45   C3   C3   HC     79.990
  19   15   44   C3   C3   HC     80.000
  19   15   45   C3   C3   HC    160.009
  44   15   45   HC   C3   HC     80.009
  13   16   20   C3   C3   C3    119.999
  13   16   46   C3   C3   HC     80.000
  13   16   47   C3   C3   HC    160.002
  20   16   46   C3   C3   HC    160.002
  20   16   47   C3   C3   HC     80.000
  46   16   47   HC   C3   HC     80.002
   5   17   12   O3   C3   C3    119.998
   5   17   21   O3   C3   C3    120.001
   5   17   48   O3   C3   HC     60.003
  12   17   21   C3   C3   C3    120.001
  12   17   48   C3   C3   HC     59.995
  21   17   48   C3   C3   HC    179.974
  14   18   23   C3   C3   C3    119.999
  14   18   49   C3   C3   HC    160.002
  14   18   50   C3   C3   HC     80.000
  23   18   49   C3   C3   HC     80.000
  23   18   50   C3   C3   HC    160.002
  49   18   50   HC   C3   HC     80.002
  15   19   22   C3   C3   C3    119.999
  15   19   51   C3   C3   HC     80.000
  15   19   52   C3   C3   HC    160.002
  22   19   51   C3   C3   HC    160.002
  22   19   52   C3   C3   HC     80.000
  51   19   52   HC   C3   HC     80.002
  16   20   24   C3   C3   C3    119.999
  16   20   53   C3   C3   HC    160.002
  16   20   54   C3   C3   HC     80.000
  24   20   53   C3   C3   HC     80.000
  24   20   54   C3   C3   HC    160.002
  53   20   54   HC   C3   HC     80.002
  17   21   26   C3   C3   C2    119.999
  17   21   55   C3   C3   HC     80.000
  17   21   56   C3   C3   HC    160.002
  26   21   55   C2   C3   HC    160.002
  26   21   56   C2   C3   HC     80.000
  55   21   56   HC   C3   HC     80.002
  19   22   25   C3   C3   C2    119.999
  19   22   57   C3   C3   HC    160.002
  19   22   58   C3   C3   HC     80.000
  25   22   57   C2   C3   HC     80.000
  25   22   58   C2   C3   HC    160.002
  57   22   58   HC   C3   HC     80.002
  18   23   27   C3   C3   C3    120.001
  18   23   59   C3   C3   HC     80.000
  18   23   60   C3   C3   HC    160.009
  27   23   59   C3   C3   HC    159.999
  27   23   60   C3   C3   HC     79.990
  59   23   60   HC   C3   HC     80.009
  20   24   28   C3   C3   C2    120.001
  20   24   61   C3   C3   HC     80.000
  20   24   62   C3   C3   HC    160.009
  28   24   61   C2   C3   HC    159.999
  28   24   62   C2   C3   HC     79.990
  61   24   62   HC   C3   HC     80.009
   1   25    6   O3   C2   O2    119.998
   1   25   22   O3   C2   C3    120.001
   6   25   22   O2   C2   C3    120.001
  21   26   28   C3   C2   C2    119.999
  21   26   63   C3   C2   HC    120.001
  28   26   63   C2   C2   HC    120.001
  23   27   29   C3   C3   C3    120.001
  23   27   64   C3   C3   HC    159.999
  23   27   65   C3   C3   HC     79.990
  29   27   64   C3   C3   HC     80.000
  29   27   65   C3   C3   HC    160.009
  64   27   65   HC   C3   HC     80.009
  24   28   26   C3   C2   C2    120.001
  24   28   66   C3   C2   HC    119.998
  26   28   66   C2   C2   HC    120.001
  27   29   71   C3   C3   HC     89.999
  27   29   72   C3   C3   HC    179.974
  27   29   73   C3   C3   HC     90.001
  71   29   72   HC   C3   HC     90.000
  71   29   73   HC   C3   HC    179.974
  72   29   73   HC   C3   HC     90.000


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


CHIRAL ATOMS
  65   27   29   73      0.026