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Dioctyl phthalate
Dioctyl phthalate ID: API-38078
CAS:117-81-7
Supplier:APIchem

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SMILES:O(CC(CCCC)CC)C(=O)c1c(C(=O)OCC(CCCC)CC)cccc1	ChemMol.com
FORMULA: C24H38O4
MASS: 390.5561
EXACT MASS: 390.2770097
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    1.7320     2.6458     0.0000 
   O   4    2.6457     1.7321     1.0000     0.0000 
   C   5    1.7321     5.5678     3.0000     4.0000     0.0000 
   C   6    5.5677     1.7320     4.0000     3.0000     7.0000     0.0000 
   C   7    6.2450     2.6457     4.5826     3.6056     7.5499     1.0000 
   C   8    2.6458     6.2450     3.6055     4.5826     1.0000     7.5498 
   C   9    6.0000     2.0000     4.5826     3.6055     7.5498     1.0000 
   C  10    2.0000     6.0000     3.6056     4.5826     1.0000     7.5499 
   C  11    7.2111     3.4641     5.5677     4.5826     8.5440     1.7320 
   C  12    3.4642     7.2112     4.5826     5.5678     1.7321     8.5441 
   C  13    1.0001     4.5826     2.0000     3.0000     1.0000     6.0000 
   C  14    4.5826     1.0000     3.0000     2.0000     6.0000     1.0000 
   C  15    7.9372     4.3589     6.2450     5.2915     9.1651     2.6457 
   C  16    4.3590     7.9373     5.2915     6.2450     2.6458     9.1652 
   C  17    3.0000     7.0000     4.5826     5.5677     1.7320     8.5440 
   C  18    6.9999     2.9999     5.5677     4.5826     8.5440     1.7320 
   C  19    5.1962     8.8882     6.2450     7.2111     3.4641    10.1489 
   C  20    8.8881     5.1961     7.2111     6.2450    10.1489     3.4641 
   C  21    2.9999     1.0001     1.7320     1.0000     4.5826     2.6458 
   C  22    1.0000     3.0000     1.0000     1.7320     2.6458     4.5826 
   C  23    2.6457     1.7321     2.0000     1.7320     4.3589     3.4641 
   C  24    1.7320     2.6458     1.7320     2.0000     3.4641     4.3589 
   C  25    2.0000     3.4641     2.6457     3.0000     3.6055     5.1962 
   C  26    3.4641     2.0000     3.0000     2.6458     5.1962     3.6055 
   C  27    2.9999     3.6056     3.4641     3.6055     4.5826     5.2915 
   C  28    3.6055     3.0000     3.6056     3.4641     5.2915     4.5826 
   H  29    1.8397     5.3763     2.7431     3.7289     0.6200     6.7115 
   H  30    6.1809     2.2900     4.6200     3.6200     7.6200     0.6200 
   H  31    6.5415     3.1512     4.8384     3.8981     7.7496     1.5967 
   H  32    5.7556     2.4059     4.0630     3.1102     7.0009     1.0812 
   H  33    2.4060     5.7557     3.1102     4.0630     1.0813     7.0009 
   H  34    3.1512     6.5415     3.8981     4.8384     1.5967     7.7496 
   H  35    5.4215     1.4332     4.0630     3.1102     7.0009     1.0812 
   H  36    6.1381     2.1943     4.8384     3.8981     7.7496     1.5967 
   H  37    2.1943     6.1381     3.8981     4.8384     1.5967     7.7496 
   H  38    1.4332     5.4215     3.1102     4.0630     1.0812     7.0009 
   H  39    3.8918     7.7335     5.1246     6.1177     2.1829     9.1062 
   H  40    3.1022     6.9830     4.3998     5.3984     1.4156     8.3962 
   H  41    6.9830     3.1022     5.3984     4.3998     8.3963     1.4156 
   H  42    7.7335     3.8917     6.1177     5.1245     9.1062     2.1829 
   H  43    1.0813     4.0630     1.4331     2.4266     1.5968     5.4215 
   H  44    1.5968     4.8385     2.1943     3.1671     1.0813     6.1381 
   H  45    4.8384     1.5967     3.1671     2.1943     6.1381     1.0813 
   H  46    4.0630     1.0812     2.4267     1.4332     5.4215     1.5968 
   H  47    4.0507     7.4664     4.8262     5.7556     2.4059     8.6389 
   H  48    4.8282     8.2567     5.6193     6.5415     3.1512     9.4041 
   H  49    8.2566     4.8281     6.5415     5.6193     9.4041     3.1512 
   H  50    7.4663     4.0506     5.7556     4.8262     8.6389     2.4059 
   H  51    3.0634     7.0274     4.5067     5.5055     1.5200     8.5036 
   H  52    3.6201     7.6201     5.1928     6.1810     2.2901     9.1611 
   H  53    3.0634     7.0274     4.7390     5.6972     2.1114     8.6289 
   H  54    7.0273     3.0633     5.6972     4.7390     8.6289     2.1114 
   H  55    7.6200     3.6200     6.1810     5.1928     9.1611     2.2901 
   H  56    7.0273     3.0633     5.5054     4.5067     8.5035     1.5200 
   H  57    8.7271     4.9155     7.0878     6.1022    10.0616     3.1995 
   H  58    9.4828     5.7415     7.8144     6.8429    10.7603     4.0130 
   H  59    5.5323     9.0888     6.4446     7.3846     3.8121    10.2729 
   H  60    5.7415     9.4829     6.8428     7.8143     4.0130    10.7603 
   H  61    4.9156     8.7272     6.1022     7.0878     3.1995    10.0616 
   H  62    9.0887     5.5322     7.3845     6.4445    10.2728     3.8121 
   H  63    1.7732     4.0130     2.8292     3.3533     3.2070     5.7415 
   H  64    4.0130     1.7732     3.3533     2.8292     5.7415     3.2069 
   H  65    3.3532     4.2101     4.0130     4.2100     4.8212     5.8809 
   H  66    4.2100     3.3533     4.2100     4.0130     5.8809     4.8212 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    8.0000     0.0000 
   C   9    1.7320     8.1853     0.0000 
   C  10    8.1854     1.7320     8.0000     0.0000 
   C  11    1.0000     9.0000     2.0000     9.1651     0.0000 
   C  12    9.0001     1.0001     9.1652     2.0000    10.0000     0.0000 
   C  13    6.5575     1.7320     6.5575     1.7320     7.5499     2.6458 
   C  14    1.7320     6.5575     1.7320     6.5575     2.6457     7.5499 
   C  15    1.7320     9.5394     3.0000     9.8489     1.0000    10.5357 
   C  16    9.5394     1.7321     9.8489     3.0000    10.5357     1.0000 
   C  17    9.1651     2.0000     9.0000     1.0000    10.1489     1.7321 
   C  18    2.0000     9.1651     1.0000     9.0000     1.7320    10.1489 
   C  19   10.5357     2.6458    10.8166     3.6055    11.5326     1.7320 
   C  20    2.6457    10.5356     3.6055    10.8166     1.7320    11.5326 
   C  21    3.4641     5.2915     3.0000     5.0000     4.3589     6.2450 
   C  22    5.2915     3.4641     5.0000     3.0000     6.2450     4.3590 
   C  23    4.3589     5.1961     3.6056     4.5826     5.1962     6.0828 
   C  24    5.1962     4.3589     4.5826     3.6055     6.0828     5.1962 
   C  25    6.0828     4.5826     5.2915     3.4641     6.9282     5.2915 
   C  26    4.5826     6.0828     3.4641     5.2915     5.2915     6.9283 
   C  27    6.2450     5.5677     5.1962     4.3589     7.0000     6.2450 
   C  28    5.5678     6.2450     4.3589     5.1962     6.2450     7.0001 
   H  29    7.1975     0.8743     7.3256     1.6200     8.1966     1.8397 
   H  30    0.8743     8.1660     0.8743     8.1660     1.2347     9.1611 
   H  31    0.6200     8.1306     2.3451     8.4393     1.0813     9.1281 
   H  32    0.6200     7.4204     2.0295     7.6679     1.5968     8.4201 
   H  33    7.4204     0.6200     7.6679     2.0296     8.4200     1.5968 
   H  34    8.1306     0.6200     8.4393     2.3451     9.1280     1.0813 
   H  35    2.0295     7.6679     0.6199     7.4205     2.5068     8.6391 
   H  36    2.3450     8.4393     0.6199     8.1306     2.5068     9.4041 
   H  37    8.4393     2.3451     8.1306     0.6200     9.4041     2.5069 
   H  38    7.6679     2.0295     7.4204     0.6200     8.6389     2.5069 
   H  39    9.5850     1.5968     9.7024     2.1943    10.5848     0.6200 
   H  40    8.9133     1.0813     8.9628     1.4331     9.9112     0.6201 
   H  41    1.0813     8.9133     1.4332     8.9628     0.6200     9.9113 
   H  42    1.5968     9.5850     2.1944     9.7024     0.6200    10.5848 
   H  43    5.9534     2.1829     6.0147     2.3452     6.9482     3.1513 
   H  44    6.6126     1.4156     6.7706     2.0296     7.6119     2.4060 
   H  45    1.4156     6.6126     2.0295     6.7706     2.4059     7.6120 
   H  46    2.1829     5.9534     2.3451     6.0148     3.1512     6.9483 
   H  47    8.9823     1.4156     9.3496     2.9561     9.9757     1.0812 
   H  48    9.7205     2.1829    10.1293     3.5889    10.7099     1.5967 
   H  49    2.1829     9.7205     3.5889    10.1293     1.5967    10.7100 
   H  50    1.4155     8.9823     2.9561     9.3496     1.0812     9.9758 
   H  51    9.0685     1.4956     9.0213     1.1766    10.0616     1.1121 
   H  52    9.7747     2.3716     9.6200     1.6200    10.7603     1.8397 
   H  53    9.3022     2.5558     9.0213     1.1766    10.2728     2.3521 
   H  54    2.5557     9.3022     1.1766     9.0213     2.3520    10.2729 
   H  55    2.3716     9.7747     1.6200     9.6200     1.8397    10.7604 
   H  56    1.4955     9.0684     1.1766     9.0213     1.1121    10.0616 
   H  57    2.5121    10.5029     3.1879    10.6847     1.5200    11.5027 
   H  58    3.2380    11.1537     4.0601    11.4195     2.2901    12.1510 
   H  59   10.6047     2.9083    10.9821     4.0750    11.5956     2.1114 
   H  60   11.1537     3.2380    11.4194     4.0601    12.1509     2.2900 
   H  61   10.5029     2.5121    10.6847     3.1879    11.5026     1.5200 
   H  62    2.9083    10.6046     4.0750    10.9820     2.1114    11.5956 
   H  63    6.6018     4.2029     5.8808     2.9436     7.4716     4.8400 
   H  64    4.2029     6.6018     2.9435     5.8809     4.8399     7.4716 
   H  65    6.8428     5.8193     5.7415     4.4726     7.5792     6.4222 
   H  66    5.8193     6.8428     4.4726     5.7415     6.4222     7.5793 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0001     0.0000 
   C  15    8.1854     3.4641     0.0000 
   C  16    3.4641     8.1854    11.0000     0.0000 
   C  17    2.6457     7.5499    10.8166     2.6458     0.0000 
   C  18    7.5498     2.6457     2.6457    10.8166    10.0000     0.0000 
   C  19    4.3589     9.1652    12.0000     1.0000     3.0000    11.7898 
   C  20    9.1651     4.3589     1.0000    12.0000    11.7898     3.0000 
   C  21    3.6055     1.7321     5.1962     7.0000     6.0000     4.0000 
   C  22    1.7321     3.6056     7.0000     5.1962     4.0000     6.0000 
   C  23    3.4641     2.6458     6.0828     6.9282     5.5677     4.5826 
   C  24    2.6458     3.4641     6.9282     6.0828     4.5826     5.5677 
   C  25    3.0000     4.3589     7.8102     6.2450     4.3589     6.2450 
   C  26    4.3590     3.0000     6.2450     7.8103     6.2450     4.3589 
   C  27    4.0000     4.5826     7.9373     7.2111     5.1961     6.0828 
   C  28    4.5826     4.0000     7.2111     7.9373     6.0828     5.1961 
   H  29    0.8743     5.7153     8.7718     2.6009     2.2901     8.3093 
   H  30    6.6200     1.6199     2.2146     9.7747     9.1610     1.2347 
   H  31    6.7706     2.1828     1.4156     9.6111     9.4041     2.5068 
   H  32    6.0148     1.4155     2.1829     8.9413     8.6389     2.5068 
   H  33    1.4156     6.0148     8.9413     2.1829     2.5069     8.6389 
   H  34    2.1828     6.7706     9.6110     1.4157     2.5069     9.4040 
   H  35    6.0149     1.4155     3.4977     9.3497     8.4201     1.5967 
   H  36    6.7706     2.1828     3.4977    10.1293     9.1281     1.0812 
   H  37    2.1828     6.7706    10.1293     3.4978     1.0813     9.1280 
   H  38    1.4155     6.0148     9.3496     3.4977     1.5968     8.4200 
   H  39    3.1512     8.1091    11.1350     1.0813     1.6278    10.6912 
   H  40    2.4059     7.3968    10.4967     1.5968     1.1266     9.9557 
   H  41    7.3968     2.4059     1.5967    10.4968     9.9557     1.1266 
   H  42    8.1091     3.1512     1.0812    11.1350    10.6912     1.6279 
   H  43    0.6201     4.4225     7.5715     3.8918     3.2657     7.0008 
   H  44    0.6200     5.1440     8.1848     3.1022     2.8114     7.7496 
   H  45    5.1440     0.6200     3.1022     8.1849     7.7496     2.8113 
   H  46    4.4225     0.6200     3.8917     7.5716     7.0009     3.2656 
   H  47    3.1021     7.6679    10.4195     0.6201     2.8114    10.3077 
   H  48    3.8917     8.4393    11.1244     0.6200     3.2657    11.0823 
   H  49    8.4394     3.8917     0.6200    11.1245    11.0823     3.2657 
   H  50    7.6679     3.1021     0.6200    10.4195    10.3078     2.8113 
   H  51    2.5121     7.5041    10.6847     2.0404     0.6200    10.0192 
   H  52    3.2380     8.1661    11.4195     2.6008     0.6201    10.6200 
   H  53    2.9083     7.6458    10.9820     3.2567     0.6200    10.0191 
   H  54    7.6458     2.9082     3.2566    10.9821    10.0192     0.6200 
   H  55    8.1661     3.2380     2.6009    11.4195    10.6200     0.6201 
   H  56    7.5040     2.5120     2.0403    10.6847    10.0191     0.6200 
   H  57    9.0685     4.1517     1.1766    12.0160    11.6689     2.4825 
   H  58    9.7747     4.9340     1.6200    12.6201    12.3953     3.3533 
   H  59    4.6402     9.3023    12.0160     1.1766     3.5505    11.9418 
   H  60    4.9339     9.7747    12.6200     1.6199     3.3533    12.3953 
   H  61    4.1517     9.0685    12.0160     1.1766     2.4825    11.6688 
   H  62    9.3022     4.6402     1.1766    12.0160    11.9417     3.5505 
   H  63    2.7431     4.8708     8.3333     5.8142     3.7980     6.8428 
   H  64    4.8708     2.7431     5.8142     8.3334     6.8428     3.7979 
   H  65    4.3433     5.1927     8.5255     7.4070     5.2330     6.6018 
   H  66    5.1928     4.3433     7.4070     8.5255     6.6018     5.2330 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   13.0000     0.0000 
   C  21    7.9372     6.0828     0.0000 
   C  22    6.0828     7.9372     2.0000     0.0000 
   C  23    7.8102     6.9282     1.0000     1.7320     0.0000 
   C  24    6.9282     7.8102     1.7320     1.0000     1.0000     0.0000 
   C  25    7.0000     8.6602     2.6457     1.7320     1.7320     1.0000 
   C  26    8.6603     7.0000     1.7321     2.6458     1.0001     1.7321 
   C  27    7.9372     8.7178     3.0000     2.6457     2.0000     1.7320 
   C  28    8.7178     7.9372     2.6458     3.0000     1.7321     2.0000 
   H  29    3.5191     9.7634     4.4186     2.6009     4.3318     3.5191 
   H  30   10.7603     2.9435     3.2380     5.1927     4.0130     4.9340 
   H  31   10.6107     2.4059     3.8917     5.6192     4.8281     5.6148 
   H  32    9.9389     3.1512     3.1021     4.8262     4.0506     4.8210 
   H  33    3.1512     9.9389     4.8262     3.1022     4.8211     4.0507 
   H  34    2.4060    10.6106     5.6192     3.8917     5.6147     4.8281 
   H  35   10.3079     4.1712     2.4267     4.4225     2.9899     3.9717 
   H  36   11.0823     4.0023     3.1671     5.1440     3.6167     4.6147 
   H  37    4.0024    11.0823     5.1440     3.1671     4.6147     3.6166 
   H  38    4.1713    10.3078     4.4224     2.4267     3.9715     2.9898 
   H  39    1.4156    12.1306     6.7558     4.8282     6.5339     5.6148 
   H  40    2.1829    11.4876     5.9981     4.0507     5.7469     4.8211 
   H  41   11.4877     2.1828     4.0507     5.9981     4.8211     5.7470 
   H  42   12.1306     1.4155     4.8282     6.7558     5.6149     6.5339 
   H  43    4.8282     8.5534     3.1101     1.4156     3.1021     2.4059 
   H  44    4.0507     9.1764     3.8981     2.1829     3.8917     3.1512 
   H  45    9.1764     4.0507     2.1829     3.8981     3.1512     3.8917 
   H  46    8.5535     4.8281     1.4155     3.1102     2.4059     3.1021 
   H  47    1.5968    11.4193     6.5507     4.8211     6.5469     5.7469 
   H  48    1.0813    12.1230     7.3455     5.6148     7.3421     6.5339 
   H  49   12.1231     1.0812     5.6148     7.3455     6.5339     7.3421 
   H  50   11.4193     1.5968     4.8210     6.5507     5.7469     6.5469 
   H  51    2.4825    11.6689     6.0319     4.0478     5.6972     4.7390 
   H  52    2.7430    12.3953     6.6200     4.6201     6.1810     5.1928 
   H  53    3.5505    11.9417     6.0319     4.0477     5.5054     4.5067 
   H  54   11.9418     3.5505     4.0478     6.0319     4.5067     5.5055 
   H  55   12.3954     2.7431     4.6201     6.6200     5.1928     6.1810 
   H  56   11.6688     2.4825     4.0477     6.0319     4.7390     5.6972 
   H  57   13.0148     0.6200     5.8449     7.7565     6.6400     7.5557 
   H  58   13.6200     0.6201     6.6487     8.5255     7.4716     8.3705 
   H  59    0.6200    13.0148     8.1612     6.3723     8.1043     7.2581 
   H  60    0.6200    13.6199     8.5255     6.6486     8.3704     7.4715 
   H  61    0.6200    13.0147     7.7564     5.8449     7.5557     6.6399 
   H  62   13.0147     0.6200     6.3723     8.1612     7.2581     8.1043 
   H  63    6.5242     9.2024     3.1407     1.8397     2.2900     1.4158 
   H  64    9.2024     6.5241     1.8397     3.1408     1.4158     2.2901 
   H  65    8.0774     9.2900     3.6200     3.1407     2.6200     2.2901 
   H  66    9.2900     8.0774     3.1408     3.6200     2.2901     2.6200 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0000     0.0000 
   C  27    1.0000     1.7321     0.0000 
   C  28    1.7321     1.0000     1.0001     0.0000 
   H  29    3.8242     5.2331     4.8212     5.4429     0.0000 
   H  30    5.7415     4.0601     5.7745     5.0104     7.3297     0.0000 
   H  31    6.5338     5.1245     6.7558     6.1176     7.3579     1.4767 
   H  32    5.7469     4.3997     5.9981     5.3983     6.6295     1.2868 
   H  33    4.3998     5.7470     5.3984     5.9982     0.5870     7.6141 
   H  34    5.1245     6.5339     6.1176     6.7558     1.3134     8.3590 
   H  35    4.6716     2.8556     4.5869     3.7689     6.8019     1.2868 
   H  36    5.2293     3.3038     5.0181     4.1189     7.5703     1.4766 
   H  37    3.3038     5.2293     4.1188     5.0180     2.2128     8.3591 
   H  38    2.8555     4.6716     3.7688     4.5869     1.6309     7.6141 
   H  39    5.6193     7.3422     6.5415     7.3456     2.3955     9.7247 
   H  40    4.8262     6.5470     5.7556     6.5508     1.7255     9.0160 
   H  41    6.5470     4.8263     6.5508     5.7557     8.0873     0.8135 
   H  42    7.3422     5.6193     7.3456     6.5415     8.7734     1.6022 
   H  43    2.9561     4.0507     3.9399     4.3998     1.3135     6.0410 
   H  44    3.5889     4.8282     4.5875     5.1246     0.5870     6.7553 
   H  45    4.8281     3.5889     5.1245     4.5875     5.7981     1.6309 
   H  46    4.0506     2.9561     4.3997     3.9399     5.1177     2.2128 
   H  47    5.9981     7.4597     6.9829     7.6549     2.2280     9.2441 
   H  48    6.7558     8.2506     7.7334     8.4275     3.0176    10.0057 
   H  49    8.2506     6.7558     8.4274     7.7334     8.9811     2.7751 
   H  50    7.4596     5.9981     7.6548     6.9829     8.2286     2.1012 
   H  51    4.6402     6.4446     5.5322     6.3723     1.9721     9.1233 
   H  52    4.9340     6.8429     5.7415     6.6487     2.8059     9.7784 
   H  53    4.1517     6.1022     4.9155     5.8449     2.7145     9.2402 
   H  54    6.1022     4.1517     5.8449     4.9155     8.4361     1.7270 
   H  55    6.8429     4.9340     6.6487     5.7415     8.9210     1.7321 
   H  56    6.4445     4.6402     6.3723     5.5322     8.2273     0.9137 
   H  57    8.3675     6.6344     8.3631     7.5459     9.7070     2.6270 
   H  58    9.2024     7.4970     9.2231     8.4157    10.3791     3.4641 
   H  59    7.3996     8.9864     8.3563     9.1010     3.7750    10.8773 
   H  60    7.4969     9.2024     8.4157     9.2230     4.1077    11.3726 
   H  61    6.6344     8.3675     7.5459     8.3631     3.3596    10.6780 
   H  62    8.9863     7.3995     9.1009     8.3562     9.8585     3.3461 
   H  63    0.6200     2.6200     1.4157     2.2901     3.5062     6.3006 
   H  64    2.6200     0.6200     2.2901     1.4158     5.7415     3.6055 
   H  65    1.4158     2.2901     0.6200     1.4158     5.1242     6.3493 
   H  66    2.2901     1.4158     1.4158     0.6200     6.0492     5.1927 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    7.5355     6.8347     0.0000 
   H  34    8.2152     7.5355     0.7970     0.0000 
   H  35    2.6463     2.1561     7.1668     7.9468     0.0000 
   H  36    2.9532     2.6462     7.9468     8.7299     0.7970     0.0000 
   H  37    8.7299     7.9468     2.6464     2.9532     7.5356     8.2153 
   H  38    7.9468     7.1667     2.1562     2.6463     6.8348     7.5356 
   H  39    9.7251     9.0100     2.2064     1.6890     9.1652     9.9218 
   H  40    9.0825     8.3503     1.6889     1.4516     8.4161     9.1651 
   H  41    1.4516     1.6889     8.3504     9.0824     1.9884     1.9015 
   H  42    1.6889     2.2064     9.0100     9.7251     2.7727     2.5913 
   H  43    6.1562     5.4045     1.7321     2.5291     5.4885     6.2571 
   H  44    6.7709     6.0431     0.9350     1.7320     6.2572     7.0322 
   H  45    1.7320     0.9350     6.0431     6.7709     1.8727     2.5702 
   H  46    2.5291     1.7320     5.4046     6.1563     1.9785     2.7656 
   H  47    9.0371     8.3796     1.7320     0.9350     8.8658     9.6515 
   H  48    9.7538     9.1132     2.5291     1.7321     9.6516    10.4390 
   H  49    1.7321     2.5292     9.1132     9.7538     4.0618     4.1032 
   H  50    0.9350     1.7320     8.3796     9.0370     3.3739     3.5152 
   H  51    9.2691     8.5209     2.0635     1.9401     8.4584     9.1904 
   H  52   10.0058     9.2441     2.9379     2.7884     9.0400     9.7468 
   H  53    9.5773     8.7992     3.0132     3.0941     8.4273     9.1076 
   H  54    3.0941     3.0131     8.7992     9.5773     1.6343     0.8924 
   H  55    2.7884     2.9379     9.2442    10.0057     2.2128     1.6309 
   H  56    1.9400     2.0634     8.5208     9.2690     1.7879     1.5200 
   H  57    2.4200     3.0828     9.9174    10.6138     3.7814     3.5248 
   H  58    3.0232     3.7600    10.5577    11.2305     4.6482     4.4011 
   H  59   10.6437     9.9989     3.3355     2.5476    10.4939    11.2774 
   H  60   11.2305    10.5576     3.7599     3.0232    10.9057    11.6771 
   H  61   10.6139     9.9174     3.0828     2.4200    10.1564    10.9189 
   H  62    2.5475     3.3355     9.9988    10.6436     4.6117     4.5145 
   H  63    7.0291     6.2361     4.0921     4.7741     5.2617     5.8364 
   H  64    4.7740     4.0920     6.2362     7.0291     2.3540     2.7288 
   H  65    7.3612     6.6082     5.7093     6.3936     5.1396     5.5278 
   H  66    6.3937     5.7092     6.6082     7.3612     3.9170     4.1530 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    2.5913     2.7728     0.0000 
   H  40    1.9015     1.9884     0.7971     0.0000 
   H  41    9.1651     8.4160    10.4826     9.7847     0.0000 
   H  42    9.9217     9.1651    11.1653    10.4826     0.7971     0.0000 
   H  43    2.7657     1.9785     3.6919     2.9753     6.8098     7.5130 
   H  44    2.5703     1.8728     2.9753     2.3122     7.5084     8.1904 
   H  45    7.0322     6.2572     8.1904     7.5084     2.3122     2.9753 
   H  46    6.2572     5.4885     7.5131     6.8099     2.9753     3.6918 
   H  47    3.5153     3.3739     1.4516     1.6889     9.9540    10.5789 
   H  48    4.1033     4.0619     1.6889     2.2064    10.7055    11.3170 
   H  49   10.4391     9.6516    11.3170    10.7055     2.2063     1.6888 
   H  50    9.6515     8.8657    10.5790     9.9540     1.6888     1.4515 
   H  51    1.5201     1.7880     1.0721     0.5129     9.9051    10.6208 
   H  52    1.6310     2.2129     1.5204     1.3368    10.5721    11.3053 
   H  53    0.8924     1.6343     2.2179     1.7447    10.0445    10.7968 
   H  54    9.1076     8.4272    10.7968    10.0444     1.7447     2.2179 
   H  55    9.7468     9.0399    11.3053    10.5720     1.3369     1.5205 
   H  56    9.1903     8.4583    10.6208     9.9050     0.5129     1.0722 
   H  57   10.9189    10.1563    12.0913    11.4245     1.8216     1.0254 
   H  58   11.6771    10.9056    12.7484    12.1028     2.6726     1.8777 
   H  59    4.5147     4.6117     1.9300     2.6421    11.5837    12.2014 
   H  60    4.4011     4.6482     1.8777     2.6726    12.1028    12.7483 
   H  61    3.5249     3.7814     1.0254     1.8217    11.4245    12.0913 
   H  62   11.2774    10.4937    12.2014    11.5836     2.6420     1.9300 
   H  63    2.7288     2.3540     5.1263     4.3417     7.1101     7.9028 
   H  64    5.8364     5.2617     7.9028     7.1101     4.3418     5.1263 
   H  65    4.1529     3.9169     6.6668     5.8977     7.1158     7.9079 
   H  66    5.5277     5.1395     7.9079     7.1158     5.8977     6.6669 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    4.5425     5.2153     0.0000 
   H  46    3.8347     4.5426     0.7971     0.0000 
   H  47    3.4641     2.6670     7.6422     7.0508     0.0000 
   H  48    4.2612     3.4641     8.3959     7.8209     0.7971     0.0000 
   H  49    7.8208     8.3959     3.4641     4.2612    10.5326    11.2153 
   H  50    7.0507     7.6422     2.6670     3.4641     9.8347    10.5325 
   H  51    3.1165     2.5411     7.6557     6.9325     2.1918     2.6591 
   H  52    3.8565     3.3548     8.3591     7.6141     2.8967     3.2087 
   H  53    3.5194     3.1811     7.8912     7.1227     3.4311     3.8766 
   H  54    7.1227     7.8912     3.1810     3.5193    10.4937    11.2774 
   H  55    7.6141     8.3591     3.3548     3.8564    10.9056    11.6772 
   H  56    6.9324     7.6557     2.5410     3.1164    10.1562    10.9189 
   H  57    8.4653     9.1214     3.9245     4.6702    11.4476    12.1700 
   H  58    9.1643     9.7921     4.6496     5.4201    12.0392    12.7423 
   H  59    5.0577     4.2642     9.2727     8.6852     1.6344     0.8924 
   H  60    5.4201     4.6496     9.7921     9.1643     2.2128     1.6310 
   H  61    4.6702     3.9245     9.1214     8.4654     1.7880     1.5201 
   H  62    8.6850     9.2726     4.2641     5.0576    11.4246    12.1076 
   H  63    2.8259     3.3573     5.3074     4.5177     5.6129     6.3492 
   H  64    4.5177     5.3074     3.3572     2.8258     7.9604     8.7550 
   H  65    4.3562     4.9496     5.7400     5.0188     7.2260     7.9536 
   H  66    5.0188     5.7400     4.9496     4.3562     8.2551     9.0238 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51   10.9190    10.1563     0.0000 
   H  52   11.6772    10.9056     0.8768     0.0000 
   H  53   11.2774    10.4937     1.2399     0.8769     0.0000 
   H  54    3.8765     3.4311    10.0766    10.6381    10.0000     0.0000 
   H  55    3.2087     2.8966    10.6381    11.2401    10.6381     0.8768 
   H  56    2.6590     2.1917    10.0000    10.6381    10.0765     1.2399 
   H  57    1.5200     1.7880    11.5799    12.2804    11.7898     3.0000 
   H  58    1.6309     2.2129    12.2804    13.0023    12.5399     3.8536 
   H  59   12.1077    11.4247     3.0000     3.3362     4.1208    12.1235 
   H  60   12.7423    12.0392     2.8995     2.9999     3.8536    12.5399 
   H  61   12.1700    11.4476     2.0235     2.1650     3.0000    11.7898 
   H  62    0.8923     1.6343    11.7898    12.5399    12.1235     4.1207 
   H  63    8.7550     7.9604     4.1178     4.3590     3.5582     6.7127 
   H  64    6.3492     5.6128     7.0254     7.4443     6.7127     3.5582 
   H  65    9.0238     8.2551     5.6263     5.7415     4.8868     6.3310 
   H  66    7.9536     7.2260     6.9178     7.1536     6.3310     4.8869 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    2.1650     2.0235     0.0000 
   H  58    3.0000     2.8996     0.8768     0.0000 
   H  59   12.5400    11.7898    13.0590    13.6342     0.0000 
   H  60   13.0022    12.2803    13.6341    14.2400     0.8768     0.0000 
   H  61   12.2804    11.5799    13.0000    13.6341     1.2399     0.8768 
   H  62    3.3362     3.0000     1.2399     0.8769    13.0000    13.6340 
   H  63    7.4443     7.0254     8.9274     9.7539     6.9511     7.0000 
   H  64    4.3589     4.1178     6.1302     7.0000     9.5099     9.7538 
   H  65    7.1536     6.9178     8.9208     9.7854     8.5286     8.5255 
   H  66    5.7415     5.6263     7.6498     8.5255     9.6849     9.7853 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   13.0589     0.0000 
   H  63    6.1302     9.5098     0.0000 
   H  64    8.9275     6.9511     3.2400     0.0000 
   H  65    7.6498     9.6849     1.6199     2.8059     0.0000 
   H  66    8.9208     8.5286     2.8059     1.6200     1.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.4608631065
   O   2   -0.4608631065
   O   3   -0.2449368337
   O   4   -0.2449368337
   C   5   -0.0069207424
   C   6   -0.0069207424
   C   7   -0.0471403581
   C   8   -0.0471403581
   C   9   -0.0499760004
   C  10   -0.0499760004
   C  11   -0.0529496142
   C  12   -0.0529496142
   C  13    0.0955844290
   C  14    0.0955844290
   C  15   -0.0559010285
   C  16   -0.0559010285
   C  17   -0.0649196121
   C  18   -0.0649196121
   C  19   -0.0652761618
   C  20   -0.0652761618
   C  21    0.3399941289
   C  22    0.3399941289
   C  23    0.0729237688
   C  24    0.0729237688
   C  25   -0.0469681675
   C  26   -0.0469681675
   C  27   -0.0609423117
   C  28   -0.0609423117
   H  29    0.0333431464
   H  30    0.0333431464
   H  31    0.0268987483
   H  32    0.0268987483
   H  33    0.0268987483
   H  34    0.0268987483
   H  35    0.0266347822
   H  36    0.0266347822
   H  37    0.0266347822
   H  38    0.0266347822
   H  39    0.0265298599
   H  40    0.0265298599
   H  41    0.0265298599
   H  42    0.0265298599
   H  43    0.0700168827
   H  44    0.0700168827
   H  45    0.0700168827
   H  46    0.0700168827
   H  47    0.0262647543
   H  48    0.0262647543
   H  49    0.0262647543
   H  50    0.0262647543
   H  51    0.0229872693
   H  52    0.0229872693
   H  53    0.0229872693
   H  54    0.0229872693
   H  55    0.0229872693
   H  56    0.0229872693
   H  57    0.0229775125
   H  58    0.0229775125
   H  59    0.0229775125
   H  60    0.0229775125
   H  61    0.0229775125
   H  62    0.0229775125
   H  63    0.0625850466
   H  64    0.0625850466
   H  65    0.0617790170
   H  66    0.0617790170


BOND ANGLES
  13    1   22   C3   O3   C2    120.001
  14    2   21   C3   O3   C2    119.998
   8    5   10   C3   C3   C3    120.001
   8    5   13   C3   C3   C3    119.999
   8    5   29   C3   C3   HC     59.999
  10    5   13   C3   C3   C3    120.001
  10    5   29   C3   C3   HC    179.974
  13    5   29   C3   C3   HC     59.999
   7    6    9   C3   C3   C3    120.001
   7    6   14   C3   C3   C3    120.001
   7    6   30   C3   C3   HC     59.998
   9    6   14   C3   C3   C3    119.999
   9    6   30   C3   C3   HC     60.002
  14    6   30   C3   C3   HC    179.974
   6    7   11   C3   C3   C3    120.001
   6    7   31   C3   C3   HC    159.996
   6    7   32   C3   C3   HC     79.997
  11    7   31   C3   C3   HC     80.004
  11    7   32   C3   C3   HC    160.002
  31    7   32   HC   C3   HC     79.999
   5    8   12   C3   C3   C3    120.001
   5    8   33   C3   C3   HC     80.006
   5    8   34   C3   C3   HC    159.996
  12    8   33   C3   C3   HC    159.993
  12    8   34   C3   C3   HC     80.003
  33    8   34   HC   C3   HC     79.990
   6    9   18   C3   C3   C3    119.999
   6    9   35   C3   C3   HC     80.000
   6    9   36   C3   C3   HC    160.002
  18    9   35   C3   C3   HC    160.002
  18    9   36   C3   C3   HC     80.000
  35    9   36   HC   C3   HC     80.002
   5   10   17   C3   C3   C3    120.001
   5   10   37   C3   C3   HC    159.996
   5   10   38   C3   C3   HC     79.997
  17   10   37   C3   C3   HC     80.004
  17   10   38   C3   C3   HC    160.002
  37   10   38   HC   C3   HC     79.999
   7   11   15   C3   C3   C3    120.001
   7   11   41   C3   C3   HC     80.004
   7   11   42   C3   C3   HC    160.002
  15   11   41   C3   C3   HC    159.996
  15   11   42   C3   C3   HC     79.997
  41   11   42   HC   C3   HC     79.999
   8   12   16   C3   C3   C3    120.001
   8   12   39   C3   C3   HC    159.993
   8   12   40   C3   C3   HC     79.996
  16   12   39   C3   C3   HC     80.006
  16   12   40   C3   C3   HC    160.003
  39   12   40   HC   C3   HC     79.997
   1   13    5   O3   C3   C3    120.001
   1   13   43   O3   C3   HC     79.996
   1   13   44   O3   C3   HC    159.993
   5   13   43   C3   C3   HC    160.003
   5   13   44   C3   C3   HC     80.006
  43   13   44   HC   C3   HC     79.997
   2   14    6   O3   C3   C3    120.001
   2   14   45   O3   C3   HC    159.996
   2   14   46   O3   C3   HC     79.997
   6   14   45   C3   C3   HC     80.004
   6   14   46   C3   C3   HC    160.002
  45   14   46   HC   C3   HC     79.999
  11   15   20   C3   C3   C3    120.001
  11   15   49   C3   C3   HC    160.004
  11   15   50   C3   C3   HC     79.997
  20   15   49   C3   C3   HC     79.995
  20   15   50   C3   C3   HC    160.002
  49   15   50   HC   C3   HC     80.007
  12   16   19   C3   C3   C3    119.999
  12   16   47   C3   C3   HC     79.999
  12   16   48   C3   C3   HC    159.996
  19   16   47   C3   C3   HC    160.003
  19   16   48   C3   C3   HC     80.006
  47   16   48   HC   C3   HC     79.997
  10   17   51   C3   C3   HC     90.001
  10   17   52   C3   C3   HC    179.974
  10   17   53   C3   C3   HC     89.999
  51   17   52   HC   C3   HC     89.995
  51   17   53   HC   C3   HC    179.974
  52   17   53   HC   C3   HC     90.005
   9   18   54   C3   C3   HC     90.001
   9   18   55   C3   C3   HC    179.974
   9   18   56   C3   C3   HC     89.999
  54   18   55   HC   C3   HC     89.995
  54   18   56   HC   C3   HC    179.974
  55   18   56   HC   C3   HC     90.005
  16   19   59   C3   C3   HC     90.001
  16   19   60   C3   C3   HC    179.974
  16   19   61   C3   C3   HC     89.999
  59   19   60   HC   C3   HC     90.000
  59   19   61   HC   C3   HC    179.974
  60   19   61   HC   C3   HC     90.000
  15   20   57   C3   C3   HC     90.001
  15   20   58   C3   C3   HC    179.974
  15   20   62   C3   C3   HC     89.999
  57   20   58   HC   C3   HC     89.995
  57   20   62   HC   C3   HC    179.974
  58   20   62   HC   C3   HC     90.005
   2   21    4   O3   C2   O2    120.001
   2   21   23   O3   C2  Car    119.998
   4   21   23   O2   C2  Car    120.001
   1   22    3   O3   C2   O2    120.001
   1   22   24   O3   C2  Car    119.999
   3   22   24   O2   C2  Car    120.001
  21   23   24   C2  Car  Car    120.001
  21   23   26   C2  Car  Car    119.998
  24   23   26  Car  Car  Car    120.001
  22   24   23   C2  Car  Car    119.999
  22   24   25   C2  Car  Car    120.001
  23   24   25  Car  Car  Car    120.001
  24   25   27  Car  Car  Car    120.001
  24   25   63  Car  Car   HC    120.002
  27   25   63  Car  Car   HC    119.998
  23   26   28  Car  Car  Car    119.998
  23   26   64  Car  Car   HC    120.000
  28   26   64  Car  Car   HC    120.002
  25   27   28  Car  Car  Car    120.001
  25   27   65  Car  Car   HC    120.001
  28   27   65  Car  Car   HC    119.998
  26   28   27  Car  Car  Car    119.998
  26   28   66  Car  Car   HC    120.002
  27   28   66  Car  Car   HC    120.000


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


CHIRAL ATOMS
  65   27   28   66      0.026
  65   27   28   66      0.026