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Toremifene
Toremifene ID: API-30007
CAS:89778-26-7
Supplier:APIchem

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SMILES:ClCC/C(=C(/c1ccc(OCCN(C)C)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    7.2111     0.0000 
   N   3    9.0000     2.6458     0.0000 
   C   4    3.4641     4.0000     6.2450     0.0000 
   C   5    2.6458     4.5826     6.5574     1.0000     0.0000 
   C   6    4.3589     3.0000     5.2915     1.0000     1.7320     0.0000 
   C   7    1.7321     5.5678     7.5498     1.7320     1.0000     2.6457 
   C   8    3.6056     4.5826     7.0000     1.0000     1.7320     1.7320 
   C   9    3.0000     4.3589     6.0000     1.7321     1.0001     2.0000 
   C  10    5.1962     2.6457     5.1962     1.7320     2.6457     1.0000 
   C  11    4.5826     2.6457     4.5826     1.7320     2.0000     1.0000 
   C  12    1.0000     6.2450     8.0000     2.6458     1.7321     3.4641 
   C  13    6.2450     1.0000     3.4641     3.0000     3.6055     2.0000 
   C  14    6.0828     1.7320     4.3589     2.6457     3.4641     1.7320 
   C  15    5.5678     1.7320     3.6056     2.6457     3.0000     1.7320 
   C  16    3.0000     5.5678     7.9373     1.7320     2.0000     2.6457 
   C  17    4.5827     4.3589     6.9283     1.7321     2.6458     2.0000 
   C  18    4.0000     3.4641     5.0000     2.0000     1.7321     1.7321 
   C  19    2.6457     5.1962     6.5574     2.6458     1.7321     3.0000 
   C  20    8.5440     1.7320     1.0001     5.5678     6.0000     4.5826 
   C  21    7.5498     1.0000     1.7321     4.5826     5.0000     3.6055 
   C  22    3.6056     6.2450     8.7178     2.6458     3.0000     3.4641 
   C  23    5.0001     5.1962     7.8103     2.6458     3.4641     3.0000 
   C  24    4.5826     3.6056     4.5826     3.0000     2.6458     2.6458 
   C  25    3.4641     5.2915     6.2450     3.4641     2.6458     3.6055 
   C  26    4.5826     6.0828     8.6603     3.0000     3.6055     3.6056 
   C  27    4.3589     4.5826     5.2915     3.6055     3.0000     3.4641 
   C  28   10.0000     3.4641     1.0000     7.2111     7.5498     6.2450 
   C  29    8.5440     3.0000     1.0000     6.0828     6.2450     5.1962 
   H  30    2.1830     5.3983     7.5384     1.4155     1.0812     2.4059 
   H  31    1.4156     6.1177     8.1542     2.1829     1.5967     3.1512 
   H  32    5.2331     3.1408     5.7415     1.8397     2.8292     1.4158 
   H  33    4.2029     3.1408     4.8212     1.8397     1.7733     1.4158 
   H  34    1.0812     6.5415     8.1307     3.1512     2.1829     3.8917 
   H  35    1.5967     5.7557     7.4204     2.4059     1.4156     3.1022 
   H  36    6.6019     1.8397     4.4727     3.1408     4.0130     2.2901 
   H  37    5.8193     1.8397     3.2069     3.1408     3.3533     2.2901 
   H  38    2.3801     5.8193     8.0774     1.8397     1.7732     2.8292 
   H  39    5.0105     3.7980     6.3988     1.8397     2.8292     1.7733 
   H  40    4.3433     2.9435     4.7206     1.7732     1.8397     1.2347 
   H  41    2.0699     5.7415     7.1725     2.8292     1.8397     3.3533 
   H  42    9.1464     2.1829     1.0813     6.1177     6.5860     5.1245 
   H  43    8.5212     1.4155     1.5969     5.3983     5.9239     4.3997 
   H  44    6.9482     1.0813     2.1829     4.0630     4.4225     3.1102 
   H  45    7.6120     1.5968     1.4155     4.8385     5.1441     3.8982 
   H  46    3.4850     6.8428     9.2901     3.1408     3.3533     4.0131 
   H  47    5.6200     5.2330     7.8743     3.1408     4.0130     3.3533 
   H  48    5.1927     3.2069     3.9755     3.3533     3.1408     2.8292 
   H  49    3.5191     5.8808     6.7055     4.0130     3.1408     4.2100 
   H  50    5.0105     6.6018     9.2024     3.6200     4.2100     4.2100 
   H  51    4.8707     4.8212     5.2100     4.2100     3.6200     4.0130 
   H  52    7.9825     2.4825     1.1766     5.4651     5.6452     4.5762 
   H  53    8.3093     3.3533     1.6199     6.0634     6.1257     5.2330 
   H  54    9.1131     3.5505     1.1766     6.7008     6.8484     5.8161 
   H  55   10.0192     3.8121     1.1766     7.3846     7.6458     6.4446 
   H  56   10.6200     4.0131     1.6200     7.8144     8.1661     6.8428 
   H  57   10.0192     3.1995     1.1766     7.0878     7.5040     6.1022 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7321     2.6458     0.0000 
   C  10    3.4641     2.0000     3.0000     0.0000 
   C  11    3.0000     2.6457     1.7321     1.7320     0.0000 
   C  12    1.0001     3.0000     2.0000     4.3589     3.6056     0.0000 
   C  13    4.5826     3.6055     3.4641     1.7320     1.7320     5.2915 
   C  14    4.3589     3.0000     3.6056     1.0000     2.0000     5.1962 
   C  15    4.0000     3.4641     2.6458     2.0000     1.0000     4.5826 
   C  16    1.7320     1.0000     3.0000     3.0000     3.4641     2.6458 
   C  17    3.0000     1.0001     3.4642     1.7321     3.0000     4.0001 
   C  18    2.6458     3.0000     1.0000     2.6458     1.0001     3.0000 
   C  19    2.0000     3.4641     1.0000     4.0000     2.6458     1.7320 
   C  20    7.0000     6.2450     5.5678     4.3589     4.0000     7.5498 
   C  21    6.0000     5.2915     4.5826     3.4641     3.0000     6.5574 
   C  22    2.6458     1.7321     4.0001     3.6056     4.3589     3.4642 
   C  23    3.6055     1.7321     4.3590     2.6458     4.0000     4.5826 
   C  24    3.4641     4.0000     1.7320     3.4641     1.7321     3.6055 
   C  25    3.0000     4.3589     1.7320     4.5826     3.0000     2.6457 
   C  26    3.4641     2.0000     4.5826     3.4641     4.5826     4.3590 
   C  27    3.6056     4.5826     2.0000     4.3589     2.6458     3.4641 
   C  28    8.5440     7.9373     7.0000     6.0828     5.5678     9.0000 
   C  29    7.2111     6.9282     5.5678     5.2915     4.3589     7.5498 
   H  30    0.6200     1.4331     2.0296     3.1021     2.9561     1.5969 
   H  31    0.6200     2.1943     2.3451     3.8917     3.5889     1.0813 
   H  32    3.5192     1.7733     3.3533     0.6201     2.2901     4.4727 
   H  33    2.7431     2.8292     1.2347     2.2901     0.6201     3.2069 
   H  34    1.5968     3.5888     2.1943     4.8281     3.8982     0.6199 
   H  35    1.0813     2.9561     1.4332     4.0507     3.1102     0.6200 
   H  36    4.8708     3.3533     4.2101     1.4158     2.6200     5.7415 
   H  37    4.3433     4.0130     2.8292     2.6200     1.4158     4.8212 
   H  38    1.2347     1.4158     2.7431     3.3533     3.5191     2.0699 
   H  39    3.3533     1.4158     3.5192     1.2347     2.7431     4.3434 
   H  40    2.8292     2.7430     1.4158     2.0698     0.3800     3.3533 
   H  41    1.7733     3.5191     1.4158     4.3433     3.1408     1.2346 
   H  42    7.5856     6.7558     6.1774     4.8281     4.5875     8.1542 
   H  43    6.9193     5.9981     5.5908     4.0506     3.9399     7.5384 
   H  44    5.4216     4.8263     3.9716     3.1022     2.4267     5.9534 
   H  45    6.1381     5.6193     4.6148     3.8917     3.1671     6.6126 
   H  46    2.8292     2.2901     4.3434     4.2101     4.8708     3.5192 
   H  47    4.2100     2.2901     4.8708     2.8292     4.3433     5.1928 
   H  48    4.0131     4.3433     2.2901     3.5191     1.8397     4.2100 
   H  49    3.3533     4.8707     2.2900     5.1927     3.6200     2.8291 
   H  50    4.0130     2.6200     5.1928     4.0130     5.1927     4.8708 
   H  51    4.2100     5.1927     2.6199     4.8707     3.1408     4.0130 
   H  52    6.6177     6.3082     4.9941     4.6842     3.7437     6.9853 
   H  53    7.0643     6.9559     5.3763     5.4428     4.3318     7.3256 
   H  54    7.8087     7.5482     6.1504     5.9015     4.9753     8.1225 
   H  55    8.6289     8.1613     7.0274     6.3723     5.6972     9.0213 
   H  56    9.1610     8.5255     7.6200     6.6486     6.1810     9.6200 
   H  57    8.5036     7.7565     7.0274     5.8449     5.5055     9.0213 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    4.5826     4.0000     4.3589     0.0000 
   C  17    3.4641     2.6458     3.6056     1.7321     0.0000 
   C  18    2.6458     3.0000     1.7321     3.6056     3.6056     0.0000 
   C  19    4.3589     4.5826     3.4641     3.6055     4.3590     1.7320 
   C  20    2.6457     3.4641     3.0000     7.2111     6.0828     4.5826 
   C  21    1.7320     2.6457     2.0000     6.2450     5.1962     3.6056 
   C  22    5.2915     4.5826     5.1962     1.0001     2.0000     4.5827 
   C  23    4.3589     3.4641     4.5826     2.0000     1.0000     4.5826 
   C  24    3.0000     3.6055     2.0000     4.5826     4.5826     1.0000 
   C  25    4.5826     5.0000     3.6056     4.5826     5.1962     2.0000 
   C  26    5.1962     4.3589     5.2915     1.7321     1.7320     5.0001 
   C  27    4.0000     4.5826     3.0000     5.0000     5.2915     1.7320 
   C  28    4.3589     5.1962     4.5826     8.8882     7.8103     6.0000 
   C  29    3.6056     4.5826     3.4641     7.8102     7.0000     4.5826 
   H  30    4.3997     4.0506     3.9399     1.1266     2.4267     2.8114 
   H  31    5.1245     4.8281     4.5875     1.6278     3.1671     3.2657 
   H  32    2.2901     1.4158     2.6200     2.7431     1.2347     3.1409 
   H  33    2.2901     2.6200     1.4158     3.5192     3.3533     0.3800 
   H  34    5.6193     5.6148     4.8385     3.2656     4.5875     3.1671 
   H  35    4.8263     4.8211     4.0630     2.8113     3.9400     2.4267 
   H  36    1.4158     0.6201     2.2901     4.3433     2.8292     3.6201 
   H  37    1.4158     2.2901     0.6201     4.8708     4.2101     1.8397 
   H  38    4.8212     4.3433     4.4726     0.6200     2.2901     3.4849 
   H  39    2.9436     2.0699     3.2069     2.2901     0.6200     3.4850 
   H  40    2.0699     2.3800     1.2347     3.4849     3.2070     0.6201 
   H  41    4.8708     5.0104     4.0131     3.4849     4.4727     2.2901 
   H  42    3.1512     3.8917     3.5889     7.7334     6.5339     5.1957 
   H  43    2.4059     3.1021     2.9561     6.9829     5.7469     4.6339 
   H  44    1.4156     2.4059     1.4332     5.7557     4.8211     2.9898 
   H  45    2.1829     3.1512     2.1944     6.5415     5.6149     3.6167 
   H  46    5.8809     5.1927     5.7415     1.4158     2.6200     5.0105 
   H  47    4.4726     3.5192     4.8212     2.6200     1.4157     5.0105 
   H  48    2.7431     3.4849     1.7733     5.0104     4.8213     1.4158 
   H  49    5.1927     5.6199     4.2100     5.0104     5.7415     2.6199 
   H  50    5.7415     4.8708     5.8808     2.2901     2.2900     5.6200 
   H  51    4.3433     5.0104     3.3533     5.6199     5.8809     2.2900 
   H  52    3.0148     4.0019     2.8442     7.1917     6.3870     4.0019 
   H  53    3.8242     4.8212     3.5192     7.7951     7.1151     4.4186 
   H  54    4.2047     5.1724     4.0841     8.4290     7.6142     5.1724 
   H  55    4.6403     5.5323     4.7390     9.0888     8.1044     6.0319 
   H  56    4.9340     5.7415     5.1927     9.4829     8.3705     6.6200 
   H  57    4.1517     4.9156     4.5067     8.7271     7.5558     6.0319 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.2450     0.0000 
   C  21    5.2915     1.0000     0.0000 
   C  22    4.5826     7.9373     7.0000     0.0000 
   C  23    5.1962     6.9282     6.0828     1.7320     0.0000 
   C  24    2.0000     4.3589     3.4641     5.5678     5.5678     0.0000 
   C  25    1.0000     6.0828     5.1962     5.5678     6.0828     1.7320 
   C  26    5.2915     7.8102     6.9282     1.0000     1.0000     6.0000 
   C  27    1.7320     5.1962     4.3589     6.0000     6.2450     1.0000 
   C  28    7.5498     1.7321     2.6458     9.6437     8.6603     5.5678 
   C  29    6.0000     1.7321     2.0000     8.6603     7.9373     4.0000 
   H  30    2.5069     6.9193     5.9239     2.0783     2.9898     3.7220 
   H  31    2.5068     7.5856     6.5860     2.3875     3.6167     4.0761 
   H  32    4.3434     4.8708     4.0130     3.2069     2.0699     4.0131 
   H  33    2.0699     4.3433     3.3533     4.4727     4.3434     1.2347 
   H  34    1.6279     7.7497     6.7707     4.0761     5.1957     3.6167 
   H  35    1.1266     7.0009     6.0148     3.7221     4.6339     2.9898 
   H  36    5.1928     3.5192     2.8292     4.8212     3.5191     4.2101 
   H  37    3.5191     2.7431     1.7733     5.7415     5.1928     1.7732 
   H  38    3.2070     7.4070     6.4222     1.4158     2.6200     4.4187 
   H  39    4.4727     5.5285     4.6695     2.6200     1.4158     4.4187 
   H  40    2.2901     4.2029     3.2069     4.4187     4.2029     1.4158 
   H  41    0.6200     6.8428     5.8809     4.4187     5.2331     2.6200 
   H  42    6.8637     0.6200     1.5967     8.4274     7.3421     4.9779 
   H  43    6.3409     0.6200     1.0812     7.6548     6.5469     4.5429 
   H  44    4.6716     1.5967     0.6200     6.5508     5.7470     2.8556 
   H  45    5.2294     1.0812     0.6200     7.3456     6.5339     3.3039 
   H  46    4.8213     8.5255     7.5792     0.6200     2.2901     5.9770 
   H  47    5.7415     6.9559     6.1647     2.2900     0.6200     5.9770 
   H  48    2.6200     3.7980     2.9436     5.9770     5.8194     0.6200 
   H  49    1.4157     6.6018     5.7415     5.9770     6.6018     2.2900 
   H  50    5.8809     8.3333     7.4716     1.4157     1.4158     6.6200 
   H  51    2.2900     5.2330     4.4726     6.6200     6.8428     1.4157 
   H  52    5.4719     1.5201     1.4956     8.0403     7.3294     3.4769 
   H  53    5.7153     2.2901     2.3716     8.6824     8.0774     3.7289 
   H  54    6.5442     2.1115     2.5558     9.2803     8.5469     4.5475 
   H  55    7.5040     2.1115     2.9083     9.8834     8.9863     5.5055 
   H  56    8.1660     2.2901     3.2380    10.2247     9.2024     6.1810 
   H  57    7.6458     1.5201     2.5121     9.4387     8.3675     5.6972 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.2450     0.0000 
   C  27    1.0000     6.5575     0.0000 
   C  28    7.2111     9.5394     6.2450     0.0000 
   C  29    5.5678     8.7178     4.5826     1.7320     0.0000 
   H  30    3.4977     2.8555     4.0024     8.5212     7.2796     0.0000 
   H  31    3.4977     3.3039     4.1712     9.1464     7.8279     0.7971 
   H  32    5.0105     2.9435     4.8708     6.6019     5.8809     3.0690 
   H  33    2.3800     4.8213     2.0698     5.8193     4.4726     2.8258 
   H  34    2.3875     4.9779     3.3039     9.1281     7.6120     2.2064 
   H  35    2.0783     4.5430     2.8556     8.4201     6.9482     1.6889 
   H  36    5.6200     4.4726     5.1928     5.2331     4.8213     4.5177 
   H  37    3.4849     5.8809     2.7430     4.2029     2.9435     4.3562 
   H  38    4.2029     2.2901     4.7206     9.0479     7.8743     0.7184 
   H  39    5.2331     2.2901     5.2101     7.2598     6.5242     2.8283 
   H  40    2.6200     4.7206     2.2901     5.7153     4.4187     2.8610 
   H  41    1.4158     5.2101     2.2901     8.1660     6.6200     2.3585 
   H  42    6.7003     8.2506     5.8077     1.4156     2.0295     7.4855 
   H  43    6.2748     7.4596     5.4395     2.1830     2.3452     6.7846 
   H  44    4.5868     6.5470     3.7688     3.1512     2.1943     5.3731 
   H  45    5.0181     7.3422     4.1189     2.4059     1.4332     6.1230 
   H  46    5.8194     1.4158     6.3328    10.2247     9.2024     2.3361 
   H  47    6.6018     1.4158     6.7055     8.6824     8.0774     3.5973 
   H  48    2.2901     6.3328     1.4158     4.9562     3.3800     4.2219 
   H  49    0.6200     6.7055     1.4158     7.6540     5.9770     3.8988 
   H  50    6.8428     0.6200     7.1725    10.0650     9.2900     3.4160 
   H  51    1.4158     7.1725     0.6200     6.1257     4.4186     4.6187 
   H  52    5.1005     8.1023     4.1339     2.1114     0.6200     6.6726 
   H  53    5.2004     8.8105     4.2029     2.2900     0.6200     7.1846 
   H  54    6.0624     9.3340     5.0675     1.5200     0.6200     7.8886 
   H  55    7.0878     9.8364     6.1022     0.6200     1.5200     8.6503 
   H  56    7.8144    10.0958     6.8428     0.6200     2.2901     9.1325 
   H  57    7.3846     9.2745     6.4445     0.6200     2.1114     8.4359 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.8654     0.0000 
   H  33    3.3572     2.8060     0.0000 
   H  34    1.6888     4.9904     3.4289     0.0000 
   H  35    1.4515     4.2428     2.6630     0.7971     0.0000 
   H  36    5.3074     1.6200     3.2401     6.1817     5.3920     0.0000 
   H  37    4.9496     3.2401     1.6200     5.0067     4.2619     2.8060 
   H  38    1.0202     3.1864     3.4641     2.6882     2.3069     4.7432 
   H  39    3.6052     0.6582     3.1865     4.9034     4.2030     2.2146 
   H  40    3.4355     2.6009     0.2400     3.6052     2.8284     3.0000 
   H  41    2.1694     4.6201     2.6008     1.0202     0.7184     5.6084 
   H  42    8.1652     5.3074     4.9496     8.3626     7.6101     3.8654 
   H  43    7.4855     4.5177     4.3562     7.7850     7.0160     3.0690 
   H  44    6.0150     3.6871     2.7467     6.1564     5.4046     2.7170 
   H  45    6.7407     4.4691     3.4185     6.7710     6.0432     3.3947 
   H  46    2.4459     3.8242     4.9341     4.1068     3.8679     5.4400 
   H  47    4.2354     2.2145     4.7432     5.8036     5.2253     3.4641 
   H  48    4.6305     4.1078     1.5143     4.2354     3.5973     4.0602 
   H  49    3.7874     5.6083     2.9999     2.4458     2.3361     6.2400 
   H  50    3.7988     3.4641     5.4400     5.4857     5.0943     4.9340 
   H  51    4.7657     5.4053     2.6008     3.7988     3.4161     5.6083 
   H  52    7.2327     5.2783     3.8755     7.0710     6.3898     4.2732 
   H  53    7.6841     6.0493     4.3589     7.3406     6.7139     5.1242 
   H  54    8.4266     6.4868     5.0752     8.1642     7.5164     5.3850 
   H  55    9.2400     6.9179     5.8870     9.1077     8.4273     5.6264 
   H  56    9.7623     7.1536     6.4384     9.7468     9.0399     5.7415 
   H  57    9.0941     6.3310     5.8173     9.1904     8.4584     4.8869 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.9340     0.0000 
   H  39    3.8243     2.8059     0.0000 
   H  40    1.5143     3.4724     3.0074     0.0000 
   H  41    4.1077     3.0074     4.6667     2.8059     0.0000 
   H  42    3.3572     7.9536     5.9610     4.8032     7.4604     0.0000 
   H  43    2.8258     7.2260     5.1696     4.1891     6.9209     0.7971 
   H  44    1.1541     5.8977     4.3324     2.6100     5.2617     2.2063 
   H  45    1.7992     6.6669     5.1184     3.3097     5.8365     1.6888 
   H  46    6.2701     1.6200     3.2400     4.9003     4.5826     9.0238 
   H  47    5.4400     3.2400     1.6199     4.5826     5.8080     7.3282 
   H  48    1.3800     4.9003     4.5826     1.6200     3.2400     4.4138 
   H  49    4.0600     4.5826     5.8080     3.2400     1.6199     7.2158 
   H  50    6.4759     2.8059     2.8059     5.3371     5.7745     8.7550 
   H  51    2.9999     5.3371     5.7745     2.8059     2.8059     5.8292 
   H  52    2.3279     7.2612     5.9182     3.8131     6.0910     1.9808 
   H  53    2.9435     7.8102     6.6763     4.3379     6.3328     2.6367 
   H  54    3.5606     8.4884     7.1326     5.0277     7.1636     2.2546 
   H  55    4.2961     9.2090     7.5753     5.8064     8.1237     1.9301 
   H  56    4.8212     9.6526     7.8103     6.3328     8.7828     1.8777 
   H  57    4.2001     8.9271     6.9853     5.6906     8.2549     1.0254 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6888     0.0000 
   H  45    1.4515     0.7971     0.0000 
   H  46    8.2551     7.1158     7.9079     0.0000 
   H  47    6.5312     5.8840     6.6547     2.8059     0.0000 
   H  48    4.0244     2.3539     2.7288     6.4201     6.1810     0.0000 
   H  49    6.8224     5.1395     5.5278     6.1810     7.1370     2.8059 
   H  50    7.9604     7.1101     7.9028     1.6199     1.6200     6.9508 
   H  51    5.5403     3.9169     4.1530     6.9508     7.2919     1.6199 
   H  52    2.0775     1.5992     0.8859     8.5829     7.4809     2.8600 
   H  53    2.8867     2.4187     1.7577     9.2024     8.2618     3.1166 
   H  54    2.7299     2.8002     2.0228     9.8221     8.6772     3.9291 
   H  55    2.6421     3.3355     2.5475    10.4511     9.0446     4.8862 
   H  56    2.6727     3.7599     3.0231    10.8101     9.2024     5.5678 
   H  57    1.8217     3.0828     2.4199    10.0316     8.3507     5.1012 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    7.2919     0.0000 
   H  51    1.6200     7.7883     0.0000 
   H  52    5.5443     8.6767     4.0347     0.0000 
   H  53    5.5678     9.3975     3.9755     0.8768     0.0000 
   H  54    6.4403     9.9042     4.8516     1.2399     0.8768     0.0000 
   H  55    7.4937    10.3790     5.9241     2.0379     1.9721     1.1121 
   H  56    8.2482    10.6120     6.7055     2.7145     2.8059     1.9721 
   H  57    7.8601     9.7803     6.3814     2.3520     2.7144     2.0379 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1250795373
   O   2   -0.4906966678
   N   3   -0.3051395941
   C   4   -0.0069694747
   C   5   -0.0308500915
   C   6   -0.0168188584
   C   7   -0.0130577974
   C   8   -0.0170425078
   C   9   -0.0212243062
   C  10   -0.0505502702
   C  11   -0.0505502702
   C  12    0.0266088304
   C  13    0.1205980024
   C  14   -0.0193652185
   C  15   -0.0193652185
   C  16   -0.0540034182
   C  17   -0.0540034182
   C  18   -0.0543139623
   C  19   -0.0543139623
   C  20    0.0325334621
   C  21    0.1022163213
   C  22   -0.0611837810
   C  23   -0.0611837810
   C  24   -0.0611933550
   C  25   -0.0611933550
   C  26   -0.0617225898
   C  27   -0.0617228250
   C  28   -0.0129292994
   C  29   -0.0129292994
   H  30    0.0324889731
   H  31    0.0324889731
   H  32    0.0624749344
   H  33    0.0624749344
   H  34    0.0432644389
   H  35    0.0432644389
   H  36    0.0654184432
   H  37    0.0654184432
   H  38    0.0623620318
   H  39    0.0623620318
   H  40    0.0623523807
   H  41    0.0623523807
   H  42    0.0459608978
   H  43    0.0459608978
   H  44    0.0709306748
   H  45    0.0709306748
   H  46    0.0617760798
   H  47    0.0617760798
   H  48    0.0617759636
   H  49    0.0617759636
   H  50    0.0617585856
   H  51    0.0617585847
   H  52    0.0390532394
   H  53    0.0390532394
   H  54    0.0390532394
   H  55    0.0390532394
   H  56    0.0390532394
   H  57    0.0390532394


BOND ANGLES
  13    2   21  Car   O3   C3    120.001
  20    3   28   C3   N3   C3    119.998
  20    3   29   C3   N3   C3    120.001
  28    3   29   C3   N3   C3    120.001
   5    4    6   C2   C2  Car    120.001
   5    4    8   C2   C2  Car    119.999
   6    4    8  Car   C2  Car    120.001
   4    5    7   C2   C2   C3    120.001
   4    5    9   C2   C2  Car    120.001
   7    5    9   C3   C2  Car    119.998
   4    6   10   C2  Car  Car    120.001
   4    6   11   C2  Car  Car    120.001
  10    6   11  Car  Car  Car    119.999
   5    7   12   C2   C3   C3    119.998
   5    7   30   C2   C3   HC     79.997
   5    7   31   C2   C3   HC    160.004
  12    7   30   C3   C3   HC    160.005
  12    7   31   C3   C3   HC     79.998
  30    7   31   HC   C3   HC     80.007
   4    8   16   C2  Car  Car    120.001
   4    8   17   C2  Car  Car    120.001
  16    8   17  Car  Car  Car    119.998
   5    9   18   C2  Car  Car    119.998
   5    9   19   C2  Car  Car    120.001
  18    9   19  Car  Car  Car    120.001
   6   10   14  Car  Car  Car    120.001
   6   10   32  Car  Car   HC    120.002
  14   10   32  Car  Car   HC    119.997
   6   11   15  Car  Car  Car    120.001
   6   11   33  Car  Car   HC    120.002
  15   11   33  Car  Car   HC    119.997
   1   12    7   Cl   C3   C3    119.998
   1   12   34   Cl   C3   HC     79.995
   1   12   35   Cl   C3   HC    160.004
   7   12   34   C3   C3   HC    160.007
   7   12   35   C3   C3   HC     79.998
  34   12   35   HC   C3   HC     80.009
   2   13   14   O3  Car  Car    120.001
   2   13   15   O3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  10   14   13  Car  Car  Car    120.001
  10   14   36  Car  Car   HC    119.997
  13   14   36  Car  Car   HC    120.002
  11   15   13  Car  Car  Car    120.001
  11   15   37  Car  Car   HC    119.997
  13   15   37  Car  Car   HC    120.002
   8   16   22  Car  Car  Car    119.998
   8   16   38  Car  Car   HC    120.002
  22   16   38  Car  Car   HC    120.000
   8   17   23  Car  Car  Car    120.001
   8   17   39  Car  Car   HC    119.998
  23   17   39  Car  Car   HC    120.001
   9   18   24  Car  Car  Car    120.001
   9   18   40  Car  Car   HC    119.997
  24   18   40  Car  Car   HC    120.002
   9   19   25  Car  Car  Car    119.999
   9   19   41  Car  Car   HC    120.001
  25   19   41  Car  Car   HC    120.001
   3   20   21   N3   C3   C3    119.998
   3   20   42   N3   C3   HC     79.998
   3   20   43   N3   C3   HC    160.005
  21   20   42   C3   C3   HC    160.004
  21   20   43   C3   C3   HC     79.997
  42   20   43   HC   C3   HC     80.007
   2   21   20   O3   C3   C3    120.001
   2   21   44   O3   C3   HC     80.004
   2   21   45   O3   C3   HC    160.002
  20   21   44   C3   C3   HC    159.996
  20   21   45   C3   C3   HC     79.997
  44   21   45   HC   C3   HC     79.999
  16   22   26  Car  Car  Car    120.001
  16   22   46  Car  Car   HC    119.998
  26   22   46  Car  Car   HC    120.001
  17   23   26  Car  Car  Car    120.001
  17   23   47  Car  Car   HC    119.998
  26   23   47  Car  Car   HC    120.002
  18   24   27  Car  Car  Car    119.999
  18   24   48  Car  Car   HC    120.001
  27   24   48  Car  Car   HC    120.001
  19   25   27  Car  Car  Car    120.001
  19   25   49  Car  Car   HC    119.998
  27   25   49  Car  Car   HC    120.002
  22   26   23  Car  Car  Car    120.001
  22   26   50  Car  Car   HC    119.998
  23   26   50  Car  Car   HC    120.002
  24   27   25  Car  Car  Car    120.001
  24   27   51  Car  Car   HC    119.998
  25   27   51  Car  Car   HC    120.002
   3   28   55   N3   C3   HC     90.000
   3   28   56   N3   C3   HC    179.974
   3   28   57   N3   C3   HC     90.000
  55   28   56   HC   C3   HC     90.000
  55   28   57   HC   C3   HC    179.974
  56   28   57   HC   C3   HC     90.000
   3   29   52   N3   C3   HC     89.999
   3   29   53   N3   C3   HC    179.974
   3   29   54   N3   C3   HC     90.001
  52   29   53   HC   C3   HC     90.000
  52   29   54   HC   C3   HC    179.974
  53   29   54   HC   C3   HC     90.000


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