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Clomifene
Clomifene ID: API-42782
CAS:911-45-5
Supplier:APIchem

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SMILES:Cl/C(=C(/c1ccc(OCCN(CC)CC)cc1)\c1ccccc1)/c1ccccc1	ChemMol.com
FORMULA: C26H28ClNO
MASS: 405.9596
EXACT MASS: 405.1859422
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.5678     0.0000 
   N   3    7.5498     2.6458     0.0000 
   C   4    7.0000     1.7320     1.0001     0.0000 
   C   5    8.5440     3.4641     1.0000     1.7321     0.0000 
   C   6    7.2111     3.0000     1.0000     1.7321     1.7320     0.0000 
   C   7    6.0000     1.0000     1.7321     1.0000     2.6458     2.0000 
   C   8    9.1652     4.3589     1.7320     2.6458     1.0000     2.0000 
   C   9    7.9373     4.0000     1.7320     2.6458     2.0000     1.0000 
   C  10    2.6457     3.0000     5.2915     4.5826     6.2450     5.1962 
   C  11    4.5826     1.0000     3.4641     2.6457     4.3589     3.6056 
   C  12    1.7320     4.0000     6.2450     5.5678     7.2111     6.0828 
   C  13    3.0000     2.6457     4.5826     4.0000     5.5678     4.3589 
   C  14    3.4641     2.6457     5.1962     4.3589     6.0828     5.2915 
   C  15    4.0000     1.7320     3.6056     3.0000     4.5826     3.4641 
   C  16    4.3589     1.7320     4.3589     3.4641     5.1962     4.5826 
   C  17    2.0000     4.5826     7.0000     6.2450     7.9373     6.9282 
   C  18    1.0000     4.5826     6.5574     6.0000     7.5498     6.2450 
   C  19    1.7321     4.3589     6.0000     5.5678     7.0000     5.5678 
   C  20    3.0000     4.3589     6.9283     6.0828     7.8103     7.0000 
   C  21    1.7320     5.5678     7.9373     7.2111     8.8882     7.8102 
   C  22    3.6055     5.1962     7.8103     6.9282     8.6603     7.9373 
   C  23    2.6458     6.2450     8.7178     7.9373     9.6437     8.6603 
   C  24    2.0000     5.1962     6.5574     6.2450     7.5498     6.0000 
   C  25    2.6458     3.4641     5.0000     4.5826     6.0000     4.5826 
   C  26    3.4641     6.0828     8.6603     7.8102     9.5394     8.7178 
   C  27    3.0000     5.2915     6.2450     6.0828     7.2111     5.5678 
   C  28    3.4641     3.6056     4.5826     4.3589     5.5678     4.0000 
   C  29    3.6056     4.5826     5.2915     5.1962     6.2450     4.5826 
   H  30    7.5856     2.1829     1.0813     0.6200     1.4156     2.0295 
   H  31    6.9193     1.4155     1.5969     0.6200     2.1830     2.3452 
   H  32    9.1061     3.8917     1.5967     2.1829     0.6200     2.3451 
   H  33    8.3962     3.1021     1.0812     1.4155     0.6200     2.0295 
   H  34    6.6599     2.4266     1.0812     1.4156     2.0296     0.6201 
   H  35    6.8640     3.1671     1.5967     2.1829     2.3451     0.6200 
   H  36    5.4216     1.0813     2.1829     1.5967     3.1512     2.1943 
   H  37    6.1381     1.5968     1.4155     1.0812     2.4059     1.4332 
   H  38    7.5460     4.0478     2.1114     2.9083     2.5557     1.1766 
   H  39    8.4157     4.6200     2.2900     3.2380     2.3715     1.6199 
   H  40    8.3563     4.0477     1.5200     2.5121     1.4955     1.1766 
   H  41    8.7060     4.1517     1.5200     2.5121     1.1766     1.4956 
   H  42    9.5825     4.9340     2.2900     3.2380     1.6199     2.3716 
   H  43    9.6423     4.6403     2.1114     2.9083     1.1766     2.5558 
   H  44    2.7431     3.1408     4.8212     4.3433     5.8193     4.4726 
   H  45    3.5192     3.1408     5.7415     4.8708     6.6019     5.8809 
   H  46    4.3433     1.8397     3.2069     2.7431     4.2029     2.9435 
   H  47    4.8708     1.8397     4.4727     3.5192     5.2331     4.8213 
   H  48    3.3533     3.7980     6.3988     5.5285     7.2598     6.5242 
   H  49    1.2347     5.8193     8.0774     7.4070     9.0479     7.8743 
   H  50    4.2100     5.2330     7.8743     6.9559     8.6824     8.0774 
   H  51    2.8292     6.8428     9.2901     8.5255    10.2247     9.2024 
   H  52    1.7733     5.7415     7.1725     6.8428     8.1660     6.6200 
   H  53    2.8292     2.9435     4.7206     4.2029     5.7153     4.4187 
   H  54    4.0130     6.6018     9.2024     8.3333    10.0650     9.2900 
   H  55    3.3533     5.8808     6.7055     6.6018     7.6540     5.9770 
   H  56    4.0131     3.2069     3.9755     3.7980     4.9562     3.3800 
   H  57    4.2100     4.8212     5.2100     5.2330     6.1257     4.4186 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7320     0.0000 
   C  10    3.6055     7.0000     6.0828     0.0000 
   C  11    1.7320     5.1962     4.5826     2.0000     0.0000 
   C  12    4.5826     7.9373     6.9282     1.0000     3.0000     0.0000 
   C  13    3.0000     6.2450     5.1962     1.0000     1.7320     1.7320 
   C  14    3.4641     6.9282     6.2450     1.0000     1.7320     1.7320 
   C  15    2.0000     5.2915     4.3589     1.7320     1.0000     2.6457 
   C  16    2.6457     6.0828     5.5677     1.7320     1.0000     2.6457 
   C  17    5.2915     8.7178     7.8102     1.7320     3.6055     1.0000 
   C  18    5.0000     8.1854     7.0000     1.7320     3.6055     1.0000 
   C  19    4.5826     7.5498     6.2450     2.0000     3.4641     1.7321 
   C  20    5.1962     8.6603     7.9373     2.0000     3.4641     1.7321 
   C  21    6.2450     9.6437     8.6602     2.6457     4.5826     1.7320 
   C  22    6.0828     9.5394     8.8882     3.0000     4.3589     2.6458 
   C  23    7.0000    10.4403     9.5394     3.4641     5.2915     2.6458 
   C  24    5.2915     8.0000     6.5574     3.0000     4.3589     2.6458 
   C  25    3.6056     6.5574     5.2915     1.7321     2.6458     2.0000 
   C  26    6.9282    10.3923     9.6437     3.6056     5.1962     3.0000 
   C  27    5.1962     7.5498     6.0000     3.6055     4.5826     3.4641 
   C  28    3.4641     6.0000     4.5826     2.6458     3.0000     3.0000 
   C  29    4.3589     6.5574     5.0000     3.4641     4.0000     3.6055 
   H  30    1.5967     2.4059     2.8113     5.1245     3.1512     6.1177 
   H  31    1.0812     3.1513     3.2657     4.3997     2.4059     5.3983 
   H  32    3.1512     1.0813     2.5068     6.7558     4.8281     7.7334 
   H  33    2.4059     1.5968     2.5068     5.9981     4.0506     6.9829 
   H  34    1.4331     2.5069     1.5968     4.5868     2.9897     5.4853 
   H  35    2.1943     2.5069     1.0813     5.0180     3.6167     5.8507 
   H  36    0.6200     3.8917     3.1671     3.1102     1.4156     4.0630 
   H  37    0.6200     3.1021     2.4267     3.8982     2.1829     4.8385 
   H  38    3.0634     2.3520     0.6200     5.8449     4.5067     6.6400 
   H  39    3.6200     1.8396     0.6200     6.6486     5.1927     7.4716 
   H  40    3.0634     1.1121     0.6200     6.3723     4.7390     7.2581 
   H  41    3.1995     0.6200     1.1121     6.6344     4.9156     7.5460 
   H  42    4.0130     0.6200     1.8397     7.4970     5.7415     8.4157 
   H  43    3.8121     0.6200     2.3520     7.3996     5.5322     8.3563 
   H  44    3.3533     6.4222     5.2330     1.4158     2.2901     1.8397 
   H  45    4.0130     7.4716     6.8429     1.4158     2.2901     1.8397 
   H  46    1.7733     4.8399     3.7979     2.2901     1.4158     3.1408 
   H  47    2.8292     6.1648     5.8193     2.2901     1.4158     3.1408 
   H  48    4.6695     8.1293     7.4796     1.7733     2.9436     1.8397 
   H  49    6.4222     9.7593     8.6824     2.8292     4.8212     1.8397 
   H  50    6.1647     9.5919     9.0479     3.3533     4.4726     3.1408 
   H  51    7.5792    11.0075    10.0650     4.0131     5.8809     3.1408 
   H  52    5.8809     8.6200     7.1725     3.3533     4.8708     2.8292 
   H  53    3.2069     6.3470     5.2100     1.2347     2.0699     1.7732 
   H  54    7.4716    10.9336    10.2247     4.2100     5.7415     3.6200 
   H  55    5.7415     7.9350     6.3328     4.2100     5.1927     4.0130 
   H  56    2.9436     5.3800     3.9755     2.8292     2.7431     3.3533 
   H  57    4.4726     6.3470     4.7206     4.0130     4.3433     4.2100 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.0000     0.0000 
   C  16    2.0000     1.0000     1.7320     0.0000 
   C  17    2.6457     2.0000     3.4641     3.0000     0.0000 
   C  18    2.0000     2.6457     3.0000     3.4641     1.7320     0.0000 
   C  19    1.7321     3.0000     2.6458     3.6056     2.6458     1.0001 
   C  20    3.0000     1.7321     3.6056     2.6458     1.0001     2.6458 
   C  21    3.4641     3.0000     4.3589     4.0000     1.0000     2.0000 
   C  22    4.0000     2.6458     4.5826     3.4641     1.7321     3.4641 
   C  23    4.3589     3.6056     5.1962     4.5826     1.7321     3.0000 
   C  24    2.6458     4.0000     3.4641     4.5826     3.4641     1.7321 
   C  25    1.0001     2.6458     1.7321     3.0000     3.0000     1.7321 
   C  26    4.5826     3.4641     5.2915     4.3589     2.0000     3.6055 
   C  27    3.0000     4.5826     3.6056     5.0000     4.3589     2.6458 
   C  28    1.7321     3.4641     2.0000     3.6055     4.0000     2.6458 
   C  29    2.6458     4.3589     3.0000     4.5826     4.5826     3.0000 
   H  30    4.5875     4.8281     3.5889     3.8917     6.7558     6.5860 
   H  31    3.9399     4.0506     2.9561     3.1021     5.9981     5.9239 
   H  32    6.1177     6.5338     5.1245     5.6148     8.4274     8.1090 
   H  33    5.3983     5.7469     4.3997     4.8210     7.6548     7.3967 
   H  34    3.7688     4.6715     2.8555     3.9715     6.3185     5.6836 
   H  35    4.1189     5.2293     3.3038     4.6147     6.7413     5.9216 
   H  36    2.4267     3.1022     1.4332     2.4059     4.8263     4.4225 
   H  37    3.1671     3.8917     2.1944     3.1512     5.6193     5.1441 
   H  38    4.9156     6.1022     4.1517     5.5055     7.5557     6.6344 
   H  39    5.7415     6.8428     4.9340     6.1809     8.3704     7.4970 
   H  40    5.5322     6.4445     4.6403     5.6972     8.1043     7.3996 
   H  41    5.8323     6.6400     4.9081     5.8449     8.3631     7.7374 
   H  42    6.7056     7.4716     5.7745     6.6486     9.2230     8.6142 
   H  43    6.6898     7.2581     5.7166     6.3723     9.1009     8.6545 
   H  44    0.6201     2.2901     1.4158     2.6200     2.8292     1.7733 
   H  45    2.2901     0.6201     2.6200     1.4158     1.7733     2.8292 
   H  46    1.4158     2.6200     0.6201     2.2901     4.0130     3.3533 
   H  47    2.6200     1.4158     2.2901     0.6201     3.3533     4.0130 
   H  48    2.7431     1.2347     3.2069     2.0699     1.4158     2.8292 
   H  49    3.5191     3.3533     4.4726     4.3433     1.4158     1.7732 
   H  50    4.3433     2.8292     4.8212     3.5192     2.2901     4.0130 
   H  51    4.8708     4.2101     5.7415     5.1927     2.2901     3.3533 
   H  52    3.1408     4.3433     4.0131     5.0104     3.5191     1.8397 
   H  53    0.3800     2.0698     1.2347     2.3800     2.7430     1.8397 
   H  54    5.1927     4.0130     5.8808     4.8708     2.6200     4.2100 
   H  55    3.6200     5.1927     4.2100     5.6199     4.8707     3.1408 
   H  56    1.8397     3.5191     1.7733     3.4849     4.3433     3.1408 
   H  57    3.1408     4.8707     3.3533     5.0104     5.1927     3.6200 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.4642     0.0000 
   C  21    3.0000     1.7321     0.0000 
   C  22    4.3590     1.0000     2.0000     0.0000 
   C  23    4.0001     2.0000     1.0001     1.7320     0.0000 
   C  24    1.0000     4.3590     3.6055     5.1962     4.5826     0.0000 
   C  25    1.0000     3.6056     3.6056     4.5826     4.5827     1.7320 
   C  26    4.5826     1.7320     1.7321     1.0000     1.0000     5.2915 
   C  27    1.7320     5.1962     4.5826     6.0828     5.5678     1.0000 
   C  28    1.7320     4.5826     4.5826     5.5678     5.5678     2.0000 
   C  29    2.0000     5.2915     5.0000     6.2450     6.0000     1.7320 
   H  30    6.1774     6.5339     7.7334     7.3421     8.4274     6.8637 
   H  31    5.5908     5.7469     6.9829     6.5469     7.6548     6.3409 
   H  32    7.5856     8.2506     9.3908     9.0712    10.1194     8.1542 
   H  33    6.9193     7.4597     8.6244     8.2754     9.3390     7.5383 
   H  34    5.0467     6.3803     7.2092     7.3173     8.0503     5.5394 
   H  35    5.1817     6.9001     7.5826     7.8630     8.4682     5.5394 
   H  36    3.9716     4.8211     5.7557     5.7470     6.5508     4.6716 
   H  37    4.6148     5.6149     6.5415     6.5339     7.3456     5.2294 
   H  38    5.8323     7.7565     8.3675     8.7272     9.2745     6.0780 
   H  39    6.7055     8.5255     9.2024     9.4828    10.0958     6.9530 
   H  40    6.6898     8.1613     8.9863     9.0888     9.8363     7.0588 
   H  41    7.0617     8.3676     9.2665     9.2745    10.0930     7.4695 
   H  42    7.9350     9.2024    10.1333    10.0958    10.9510     8.3273 
   H  43    8.0561     8.9863    10.0449     9.8363    10.8121     8.5425 
   H  44    1.2347     3.3533     3.5192     4.3434     4.4727     2.0699 
   H  45    3.3533     1.2347     2.7431     2.0699     3.2069     4.3434 
   H  46    2.8292     4.2101     4.8708     5.1928     5.7415     3.5191 
   H  47    4.2101     2.8292     4.3433     3.5191     4.8212     5.1928 
   H  48    3.5192     0.6200     2.2901     1.4158     2.6200     4.4727 
   H  49    2.7431     2.2901     0.6200     2.6200     1.4158     3.2070 
   H  50    4.8708     1.4157     2.6200     0.6200     2.2900     5.7415 
   H  51    4.3434     2.6200     1.4158     2.2901     0.6200     4.8213 
   H  52    1.4158     4.4727     3.4849     5.2331     4.4187     0.6200 
   H  53    1.4158     3.2070     3.4849     4.2029     4.4187     2.2901 
   H  54    5.1928     2.2900     2.2901     1.4158     1.4157     5.8809 
   H  55    2.2900     5.7415     5.0104     6.6018     5.9770     1.4157 
   H  56    2.2901     4.8213     5.0104     5.8194     5.9770     2.6200 
   H  57    2.6199     5.8809     5.6199     6.8428     6.6200     2.2900 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.0001     0.0000 
   C  27    2.0000     6.2450     0.0000 
   C  28    1.0000     6.0000     1.7320     0.0000 
   C  29    1.7320     6.5575     1.0000     1.0000     0.0000 
   H  30    5.1957     8.2506     6.7003     4.9779     5.8077     0.0000 
   H  31    4.6339     7.4596     6.2748     4.5429     5.4395     0.7971 
   H  32    6.5860     9.9726     7.8279     6.1774     6.8637     1.7320 
   H  33    5.9239     9.1797     7.2795     5.5908     6.3409     0.9350 
   H  34    4.0520     8.0989     5.1817     3.5475     4.2190     1.8727 
   H  35    4.2190     8.5951     5.0467     3.5475     4.0521     2.5703 
   H  36    2.9898     6.5470     4.5868     2.8556     3.7688     2.2063 
   H  37    3.6167     7.3422     5.0181     3.3039     4.1189     1.6888 
   H  38    4.9081     9.4387     5.4719     4.1339     4.4739     3.1810 
   H  39    5.7744    10.2247     6.3328     5.0104     5.3371     3.3547 
   H  40    5.7166     9.8833     6.5442     5.0675     5.5456     2.5410 
   H  41    6.0780    10.0966     6.9853     5.4719     5.9890     2.4200 
   H  42    6.9530    10.9336     7.8169     6.3328     6.8179     3.0231 
   H  43    7.0588    10.7158     8.1225     6.5442     7.1345     2.5475 
   H  44    0.3800     4.8213     2.3800     1.2347     2.0698     4.9496 
   H  45    3.1409     2.9435     5.0105     4.0131     4.8708     5.3074 
   H  46    1.8397     5.8809     3.4849     1.7732     2.7430     3.3572 
   H  47    3.6201     4.4726     5.6200     4.2101     5.1928     3.8654 
   H  48    3.4850     2.2901     5.2331     4.4187     5.2101     5.9610 
   H  49    3.4849     2.2901     4.2029     4.4187     4.7206     7.9536 
   H  50    5.0105     1.4158     6.6018     5.9770     6.7055     7.3282 
   H  51    5.0105     1.4158     5.8194     5.9770     6.3328     9.0238 
   H  52    2.2901     5.2101     1.4158     2.6200     2.2901     7.4604 
   H  53    0.6201     4.7206     2.6200     1.4158     2.2901     4.8032 
   H  54    5.6200     0.6200     6.8428     6.6200     7.1725     8.7550 
   H  55    2.6199     6.7055     0.6200     2.2900     1.4158     7.2158 
   H  56    1.4158     6.3328     2.2901     0.6200     1.4158     4.4138 
   H  57    2.2900     7.1725     1.4158     1.4157     0.6200     5.8292 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.5292     0.0000 
   H  33    1.7321     0.7971     0.0000 
   H  34    1.9785     2.6463     2.1561     0.0000 
   H  35    2.7657     2.9532     2.6463     0.7971     0.0000 
   H  36    1.6888     3.6917     2.9752     1.5762     2.2153     0.0000 
   H  37    1.4515     2.9752     2.3120     0.8347     1.5762     0.7971 
   H  38    3.5194     3.0941     3.0131     1.6344     0.8924     3.1077 
   H  39    3.8564     2.7883     2.9378     2.2128     1.6310     3.7773 
   H  40    3.1165     1.9400     2.0634     1.7880     1.5201     3.3424 
   H  41    3.0829     1.5201     1.7880     2.0636     1.9401     3.5532 
   H  42    3.7600     1.6309     2.2128     2.9379     2.7884     4.4026 
   H  43    3.3355     0.8924     1.6343     3.0132     3.0941     4.2935 
   H  44    4.3562     6.3937     5.7092     3.9168     4.1529     2.7467 
   H  45    4.5177     7.0292     6.2361     5.2617     5.8364     3.6871 
   H  46    2.8258     4.7740     4.0920     2.3539     2.7287     1.1541 
   H  47    3.0690     5.5966     4.7998     4.2290     4.9257     2.7170 
   H  48    5.1696     7.6847     6.8909     5.9044     6.4626     4.3324 
   H  49    7.2260     9.5729     8.8224     7.2877     7.6012     5.8977 
   H  50    6.5312     9.0599     8.2630     7.4601     8.0494     5.8840 
   H  51    8.2551    10.7084     9.9311     8.5967     8.9893     7.1158 
   H  52    6.9209     8.7691     8.1472     6.1579     6.1579     5.2617 
   H  53    4.1891     6.2810     5.5828     3.8484     4.1288     2.6100 
   H  54    7.9604    10.4828     9.6875     8.6703     9.1823     7.1101 
   H  55    6.8224     8.2734     7.7566     5.6310     5.4287     5.1395 
   H  56    4.0244     5.5680     4.9955     2.9322     2.9322     2.3539 
   H  57    5.5403     6.7454     6.2812     4.1288     3.8484     3.9169 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.4516     0.0000 
   H  39    3.0447     0.8768     0.0000 
   H  40    2.5565     1.2399     0.8768     0.0000 
   H  41    2.7563     1.7320     1.2732     0.4921     0.0000 
   H  42    3.6062     2.4324     1.7320     1.2732     0.8768     0.0000 
   H  43    3.5239     2.9720     2.4323     1.7320     1.2399     0.8768 
   H  44    3.4185     4.8869     5.7414     5.6263     5.9661     6.8428 
   H  45    4.4691     6.7128     7.4443     7.0254     7.2052     8.0261 
   H  46    1.7992     3.5582     4.3589     4.1178     4.4174     5.2915 
   H  47    3.3947     5.8173     6.4384     5.8870     5.9861     6.7523 
   H  48    5.1184     7.3331     8.0774     7.6736     7.8592     8.6824 
   H  49    6.6669     8.3507     9.2024     9.0445     9.3513    10.2247 
   H  50    6.6547     8.9271     9.6526     9.2089     9.3641    10.1643 
   H  51    7.9079     9.7803    10.6119    10.3790    10.6474    11.5097 
   H  52    5.8365     6.6873     7.5613     7.6771     8.0890     8.9461 
   H  53    3.3097     4.8887     5.7335     5.5819     5.9069     6.7833 
   H  54    7.9028    10.0316    10.8100    10.4510    10.6530    11.4829 
   H  55    5.5278     5.7776     6.6200     6.8991     7.3548     8.1660 
   H  56    2.7288     3.5439     4.4186     4.4518     4.8530     5.7153 
   H  57    4.1530     4.1593     5.0000     5.2951     5.7578     6.5574 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.9039     0.0000 
   H  45    7.7784     2.8060     0.0000 
   H  46    5.3013     1.6200     3.2401     0.0000 
   H  47    6.3988     3.2401     1.6200     2.8060     0.0000 
   H  48    8.4364     3.1865     0.6582     3.8243     2.2146     0.0000 
   H  49   10.1888     3.4641     3.1864     4.9340     4.7432     2.8059 
   H  50    9.8535     4.7432     2.2145     5.4400     3.4641     1.6199 
   H  51   11.3900     4.9341     3.8242     6.2701     5.4400     3.2400 
   H  52    9.1621     2.6008     4.6201     4.1077     5.6084     4.6667 
   H  53    6.8151     0.2400     2.6009     1.5143     3.0000     3.0074 
   H  54   11.2415     5.4400     3.4641     6.4759     4.9340     2.8059 
   H  55    8.5208     2.9999     5.6083     4.0600     6.2400     5.8080 
   H  56    5.9250     1.5143     4.1078     1.3800     4.0602     4.5826 
   H  57    6.9416     2.6008     5.4053     2.9999     5.6083     5.7745 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.2400     0.0000 
   H  51    1.6200     2.8059     0.0000 
   H  52    3.0074     5.8080     4.5826     0.0000 
   H  53    3.4724     4.5826     4.9003     2.8059     0.0000 
   H  54    2.8059     1.6200     1.6199     5.7745     5.3371     0.0000 
   H  55    4.5826     7.1370     6.1810     1.6199     3.2400     7.2919 
   H  56    4.9003     6.1810     6.4201     3.2400     1.6200     6.9508 
   H  57    5.3371     7.2919     6.9508     2.8059     2.8059     7.7883 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    2.8059     0.0000 
   H  57    1.6200     1.6199     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0822849621
   O   2   -0.4906963843
   N   3   -0.2996303038
   C   4    0.0330909142
   C   5   -0.0038368859
   C   6   -0.0038368859
   C   7    0.1022363484
   C   8   -0.0523576795
   C   9   -0.0523576795
   C  10   -0.0156843058
   C  11    0.1205980076
   C  12    0.0081473458
   C  13   -0.0505146330
   C  14   -0.0505146330
   C  15   -0.0193647778
   C  16   -0.0193647778
   C  17   -0.0159079533
   C  18    0.0563449377
   C  19   -0.0060957951
   C  20   -0.0539677807
   C  21   -0.0539677807
   C  22   -0.0611833407
   C  23   -0.0611833407
   C  24   -0.0531814687
   C  25   -0.0531814687
   C  26   -0.0617225863
   C  27   -0.0611582393
   C  28   -0.0611582393
   C  29   -0.0617219596
   H  30    0.0459808361
   H  31    0.0459808361
   H  32    0.0423802712
   H  33    0.0423802712
   H  34    0.0423802712
   H  35    0.0423802712
   H  36    0.0709309469
   H  37    0.0709309469
   H  38    0.0242002346
   H  39    0.0242002346
   H  40    0.0242002346
   H  41    0.0242002346
   H  42    0.0242002346
   H  43    0.0242002346
   H  44    0.0624753703
   H  45    0.0624753703
   H  46    0.0654184449
   H  47    0.0654184449
   H  48    0.0623624672
   H  49    0.0623624672
   H  50    0.0617760815
   H  51    0.0617760815
   H  52    0.0623877823
   H  53    0.0623877823
   H  54    0.0617585856
   H  55    0.0617763914
   H  56    0.0617763914
   H  57    0.0617585880


BOND ANGLES
   7    2   11   C3   O3  Car    120.001
   4    3    5   C3   N3   C3    119.998
   4    3    6   C3   N3   C3    120.001
   5    3    6   C3   N3   C3    120.001
   3    4    7   N3   C3   C3    119.998
   3    4   30   N3   C3   HC     79.998
   3    4   31   N3   C3   HC    160.005
   7    4   30   C3   C3   HC    160.004
   7    4   31   C3   C3   HC     79.997
  30    4   31   HC   C3   HC     80.007
   3    5    8   N3   C3   C3    120.001
   3    5   32   N3   C3   HC    159.996
   3    5   33   N3   C3   HC     79.997
   8    5   32   C3   C3   HC     80.004
   8    5   33   C3   C3   HC    160.002
  32    5   33   HC   C3   HC     79.999
   3    6    9   N3   C3   C3    119.999
   3    6   34   N3   C3   HC     79.999
   3    6   35   N3   C3   HC    159.996
   9    6   34   C3   C3   HC    160.003
   9    6   35   C3   C3   HC     80.006
  34    6   35   HC   C3   HC     79.997
   2    7    4   O3   C3   C3    120.001
   2    7   36   O3   C3   HC     80.004
   2    7   37   O3   C3   HC    160.002
   4    7   36   C3   C3   HC    159.996
   4    7   37   C3   C3   HC     79.997
  36    7   37   HC   C3   HC     79.999
   5    8   41   C3   C3   HC     90.001
   5    8   42   C3   C3   HC    179.974
   5    8   43   C3   C3   HC     89.999
  41    8   42   HC   C3   HC     90.000
  41    8   43   HC   C3   HC    179.974
  42    8   43   HC   C3   HC     90.000
   6    9   38   C3   C3   HC     90.001
   6    9   39   C3   C3   HC    179.974
   6    9   40   C3   C3   HC     89.999
  38    9   39   HC   C3   HC     90.000
  38    9   40   HC   C3   HC    179.974
  39    9   40   HC   C3   HC     90.000
  12   10   13   C2  Car  Car    120.001
  12   10   14   C2  Car  Car    120.001
  13   10   14  Car  Car  Car    119.999
   2   11   15   O3  Car  Car    120.001
   2   11   16   O3  Car  Car    120.001
  15   11   16  Car  Car  Car    119.999
  10   12   17  Car   C2  Car    120.001
  10   12   18  Car   C2   C2    120.001
  17   12   18  Car   C2   C2    119.999
  10   13   15  Car  Car  Car    120.001
  10   13   44  Car  Car   HC    120.002
  15   13   44  Car  Car   HC    119.997
  10   14   16  Car  Car  Car    120.001
  10   14   45  Car  Car   HC    120.002
  16   14   45  Car  Car   HC    119.997
  11   15   13  Car  Car  Car    120.001
  11   15   46  Car  Car   HC    120.002
  13   15   46  Car  Car   HC    119.997
  11   16   14  Car  Car  Car    120.001
  11   16   47  Car  Car   HC    120.002
  14   16   47  Car  Car   HC    119.997
  12   17   20   C2  Car  Car    120.001
  12   17   21   C2  Car  Car    120.001
  20   17   21  Car  Car  Car    119.998
   1   18   12   Cl   C2   C2    120.001
   1   18   19   Cl   C2  Car    119.998
  12   18   19   C2   C2  Car    120.001
  18   19   24   C2  Car  Car    120.001
  18   19   25   C2  Car  Car    119.998
  24   19   25  Car  Car  Car    120.001
  17   20   22  Car  Car  Car    120.001
  17   20   48  Car  Car   HC    119.998
  22   20   48  Car  Car   HC    120.001
  17   21   23  Car  Car  Car    119.998
  17   21   49  Car  Car   HC    120.002
  23   21   49  Car  Car   HC    120.000
  20   22   26  Car  Car  Car    120.001
  20   22   50  Car  Car   HC    119.998
  26   22   50  Car  Car   HC    120.002
  21   23   26  Car  Car  Car    120.001
  21   23   51  Car  Car   HC    119.998
  26   23   51  Car  Car   HC    120.001
  19   24   27  Car  Car  Car    119.999
  19   24   52  Car  Car   HC    120.001
  27   24   52  Car  Car   HC    120.001
  19   25   28  Car  Car  Car    120.001
  19   25   53  Car  Car   HC    119.997
  28   25   53  Car  Car   HC    120.002
  22   26   23  Car  Car  Car    120.001
  22   26   54  Car  Car   HC    120.002
  23   26   54  Car  Car   HC    119.998
  24   27   29  Car  Car  Car    120.001
  24   27   55  Car  Car   HC    119.998
  29   27   55  Car  Car   HC    120.002
  25   28   29  Car  Car  Car    119.999
  25   28   56  Car  Car   HC    120.001
  29   28   56  Car  Car   HC    120.001
  27   29   28  Car  Car  Car    120.001
  27   29   57  Car  Car   HC    120.002
  28   29   57  Car  Car   HC    119.998


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