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Benidipine
Benidipine ID: API-28723
CAS:105979-17-7
Supplier:APIchem

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SMILES:O([C@@H]1CCCN(C1)Cc1ccccc1)C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C	ChemMol.com
FORMULA: C28H31N3O6
MASS: 505.5622
EXACT MASS: 505.2212857
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    5.1961     4.5826     0.0000 
   O   4    4.5826     3.4641     1.7320     0.0000 
   O   5    6.2450     4.5826     4.5826     3.0000     0.0000 
   O   6    6.0000     4.5826     3.0000     1.7320     1.7320     0.0000 
   N   7    2.6458     3.6055     7.8102     7.0000     8.0000     8.1853 
   N   8    3.0000     3.4641     2.9999     3.4641     6.2450     5.1961 
   N   9    5.5677     4.0000     3.6055     2.0000     1.0000     1.0000 
   C  10    1.0000     2.0000     6.0827     5.2915     6.5574     6.5574 
   C  11    1.7320     1.7320     6.2449     5.1961     6.0000     6.2449 
   C  12    1.7321     3.0000     6.9282     6.2450     7.5499     7.5498 
   C  13    2.6458     2.6458     7.2111     6.0828     6.5575     7.0000 
   C  14    3.0000     3.4641     7.9372     6.9282     7.5498     7.9372 
   C  15    3.4641     4.5826     8.6602     7.9372     9.0000     9.1651 
   C  16    2.6458     2.0000     2.6457     2.0000     4.3589     3.6055 
   C  17    1.7320     1.7320     3.4641     3.0000     5.1962     4.5826 
   C  18    1.0000     1.0000     4.3589     3.6055     5.2915     5.0000 
   C  19    4.3590     5.2915     9.5394     8.7178     9.5394     9.8489 
   C  20    3.4641     3.0000     1.7320     1.7320     4.5826     3.4641 
   C  21    2.0000     2.6457     3.6055     3.6056     6.0828     5.2915 
   C  22    3.0000     1.7321     2.9999     1.7320     3.4641     2.9999 
   C  23    3.6055     3.6056     2.0000     2.6457     5.5678     4.3589 
   C  24    5.1962     6.2450    10.3923     9.6437    10.5357    10.8166 
   C  25    4.5826     5.1962     9.6437     8.6603     9.1652     9.6437 
   C  26    1.7320     3.0000     4.5826     4.5826     6.9282     6.2450 
   C  27    4.0000     2.6458     2.6457     1.0000     2.6457     2.0000 
   C  28    2.6457     1.0000     4.0000     2.6458     3.6056     3.6055 
   C  29    4.3589     3.6055     1.0000     1.0000     4.0000     2.6457 
   C  30    4.5826     4.5826     1.7320     3.0000     6.0000     4.5826 
   C  31    6.0828     7.0000    11.2694    10.4403    11.1355    11.5325 
   C  32    5.5678     6.0828    10.5830     9.5394     9.8489    10.4403 
   C  33    4.5826     3.0000     3.4641     1.7320     1.7320     1.7320 
   C  34    3.4641     1.7320     4.5826     3.0000     3.0000     3.4641 
   C  35    6.2450     6.9282    11.3578    10.3923    10.8166    11.3578 
   C  36    4.3589     2.6458     4.3589     2.6457     2.0000     2.6457 
   C  37    6.0828     5.2915     1.0001     2.0000     4.3589     2.6458 
   H  38    0.8743     1.3800     5.5843     4.7100     5.9434     5.9434 
   H  39    1.4155     1.1267     5.6266     4.5869     5.5395     5.6837 
   H  40    2.1829     1.6278     6.2097     5.0180     5.5394     5.9216 
   H  41    2.1829     3.5889     7.3421     6.7558     8.1542     8.1090 
   H  42    1.4156     2.9561     6.5469     5.9981     7.5384     7.3967 
   H  43    2.8114     2.4059     6.9829     5.7469     6.0147     6.5507 
   H  44    3.2657     3.1512     7.7334     6.5339     6.7706     7.3455 
   H  45    3.4978     3.7221     8.2727     7.1640     7.5384     8.0587 
   H  46    3.4977     4.0761     8.5193     7.5396     8.1542     8.5572 
   H  47    3.8917     5.1245     9.0711     8.4274     9.5849     9.7024 
   H  48    3.1022     4.3998     8.2753     7.6549     8.9133     8.9628 
   H  49    3.2380     2.3716     2.2146     1.3800     3.8787     3.0074 
   H  50    3.3533     4.0131     3.3532     4.0130     6.8428     5.7414 
   H  51    5.2331     6.4222    10.4108     9.7593    10.8150    11.0047 
   H  52    4.2029     4.6695     9.1697     8.1292     8.5571     9.0677 
   H  53    1.1121     2.4825     4.7390     4.5067     6.6400     6.1022 
   H  54    1.8397     3.3533     5.1927     5.1927     7.4716     6.8428 
   H  55    2.3520     3.5505     4.5067     4.7390     7.2581     6.4445 
   H  56    4.3433     3.1408     2.0699     0.3800     2.8292     1.7732 
   H  57    2.0699     0.3800     4.3433     3.1408     4.2100     4.2100 
   H  58    4.5067     4.7390     2.3520     3.5505     6.5442     5.1724 
   H  59    5.1927     5.1927     1.8397     3.3533     6.3328     4.8212 
   H  60    4.7390     4.5067     1.1121     2.4825     5.4719     4.0019 
   H  61    6.6018     7.5792    11.7967    11.0074    11.7483    12.1253 
   H  62    5.8194     6.1648    10.7175     9.5919     9.7100    10.3992 
   H  63    3.5191     1.8397     5.1927     3.6200     3.3533     4.0130 
   H  64    6.8428     7.4715    11.9333    10.9336    11.2554    11.8551 
   H  65    4.8708     3.1408     4.8707     3.1407     1.7732     2.8291 
   H  66    6.3723     5.7167     1.1767     2.5558     4.9753     3.2567 
   H  67    6.6486     5.7745     1.6200     2.3716     4.3318     2.6009 
   H  68    5.8449     4.9081     1.1766     1.4956     3.7437     2.0403 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.5678     0.0000 
   N   9    7.5498     5.2915     0.0000 
   C  10    1.7321     4.0000     6.0000     0.0000 
   C  11    2.0000     4.5826     5.5677     1.0000     0.0000 
   C  12    1.0000     4.5826     7.0000     1.0001     1.7321     0.0000 
   C  13    1.7320     5.5678     6.2450     1.7321     1.0001     2.0000 
   C  14    1.0000     6.0000     7.2111     2.0000     1.7321     1.7320 
   C  15    1.0000     6.2450     8.5440     2.6458     3.0000     1.7320 
   C  16    5.1962     2.0000     3.4641     3.4641     3.6055     4.3590 
   C  17    4.3589     1.7321     4.3589     2.6457     2.9999     3.4641 
   C  18    3.4641     2.6458     4.5826     1.7320     2.0000     2.6458 
   C  19    1.7321     7.2112     9.1652     3.4642     3.6056     2.6458 
   C  20    6.0828     1.7320     3.6055     4.3589     4.5826     5.1962 
   C  21    4.5826     1.0001     5.1962     2.9999     3.6055     3.6055 
   C  22    5.2915     3.0000     2.6457     3.6055     3.4641     4.5826 
   C  23    6.2450     1.0000     4.5826     4.5826     5.0000     5.2915 
   C  24    2.6458     7.9373    10.1489     4.3590     4.5826     3.4641 
   C  25    2.0000     7.5499     8.8882     3.6056     3.4642     3.0000 
   C  26    4.0000     1.7321     6.0828     2.6457     3.4641     3.0000 
   C  27    6.2450     3.6055     1.7320     4.5826     4.3589     5.5678 
   C  28    4.5826     3.6056     3.0000     2.9999     2.6457     4.0000 
   C  29    6.9282     2.6457     3.0000     5.1961     5.2915     6.0828 
   C  30    7.2111     1.7320     5.0000     5.5677     6.0000     6.2450 
   C  31    3.4641     8.8882    10.8166     5.1962     5.2915     4.3589 
   C  32    3.0000     8.5441     9.6437     4.5826     4.3590     4.0000 
   C  33    6.5575     4.5826     1.0000     5.0000     4.5826     6.0000 
   C  34    5.0000     4.5826     2.6458     3.6055     2.9999     4.5826 
   C  35    3.6055     9.1652    10.5830     5.2915     5.1962     4.5826 
   C  36    6.0000     5.0000     1.7320     4.5826     4.0000     5.5678 
   C  37    8.6603     4.0000     3.4641     6.9282     7.0000     7.8103 
   H  38    2.2901     3.7289     5.3800     0.6200     0.8743     1.6200 
   H  39    2.5068     4.0631     5.0468     1.0812     0.6199     2.0295 
   H  40    2.5068     4.8385     5.1817     1.5967     0.6200     2.3451 
   H  41    1.0813     4.8385     7.5856     1.5968     2.3452     0.6200 
   H  42    1.5968     4.0630     6.9193     1.0813     2.0296     0.6201 
   H  43    2.3452     5.5909     5.7556     2.0296     1.0813     2.5069 
   H  44    2.0296     6.1775     6.5415     2.3452     1.5968     2.5069 
   H  45    1.5967     6.4873     7.2796     2.5069     2.0296     2.3451 
   H  46    1.0812     6.4872     7.8279     2.5069     2.3452     2.0295 
   H  47    1.5967     6.5415     9.1061     3.1512     3.5889     2.1828 
   H  48    1.0813     5.7557     8.3962     2.4060     2.9562     1.4156 
   H  49    5.7415     2.3716     2.9435     4.0130     4.0601     4.9340 
   H  50    5.8194     0.6200     5.8808     4.3433     5.0104     4.8213 
   H  51    2.8292     7.8438    10.3791     4.4727     4.8213     3.5191 
   H  52    1.7732     7.1976     8.2972     3.2070     2.9436     2.7430 
   H  53    3.4769     2.1115     5.8449     2.0403     2.8441     2.4825 
   H  54    3.7289     2.2901     6.6486     2.6008     3.5191     2.7431 
   H  55    4.5475     1.5201     6.3723     3.2566     4.0840     3.5505 
   H  56    6.7055     3.4849     1.8397     5.0104     4.8707     5.9770 
   H  57    3.9755     3.4849     3.6200     2.3800     2.0698     3.3800 
   H  58    7.0878     1.5200     5.5456     5.5054     6.0319     6.1022 
   H  59    7.8143     2.2900     5.3371     6.1809     6.6199     6.8428 
   H  60    7.3846     2.1114     4.4739     5.6972     6.0319     6.4446 
   H  61    4.0130     9.3512    11.4194     5.7415     5.8809     4.8707 
   H  62    3.3533     8.8162     9.5669     4.8213     4.4727     4.3433 
   H  63    4.7206     5.0104     3.1408     3.4849     2.7430     4.4187 
   H  64    4.2100     9.7747    11.0591     5.8809     5.7415     5.1927 
   H  65    6.3328     5.6200     1.8396     5.0104     4.3433     5.9770 
   H  66    8.9864     4.0478     4.0841     7.2581     7.3996     8.1044 
   H  67    9.2024     4.6200     3.5192     7.4715     7.4969     8.3705 
   H  68    8.3675     4.0477     2.8442     6.6399     6.6344     7.5558 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    2.6457     1.7320     0.0000 
   C  16    4.5826     5.2915     6.0828     0.0000 
   C  17    4.0000     4.5826     5.1961     1.0001     0.0000 
   C  18    3.0000     3.6055     4.3589     1.7321     1.0000     0.0000 
   C  19    3.0000     2.0000     1.0001     6.9283     6.0828     5.1962 
   C  20    5.5678     6.2450     6.9282     1.0000     1.7321     2.6458 
   C  21    4.5826     5.0000     5.2915     1.7321     1.0000     1.7320 
   C  22    4.3590     5.1962     6.2450     1.0000     1.7321     2.0000 
   C  23    6.0000     6.5575     7.0000     1.7320     2.0000     3.0000 
   C  24    4.0000     3.0000     1.7321     7.8103     6.9282     6.0828 
   C  25    2.6458     1.7321     1.7321     7.0001     6.2450     5.2915 
   C  26    4.3589     4.5826     4.5826     2.6458     1.7320     2.0000 
   C  27    5.1962     6.0828     7.2111     1.7320     2.6458     3.0000 
   C  28    3.4641     4.3589     5.5677     1.7321     2.0000     1.7320 
   C  29    6.2450     7.0000     7.8102     1.7320     2.6458     3.4641 
   C  30    7.0000     7.5498     7.9372     2.6457     3.0000     4.0000 
   C  31    4.5826     3.6055     2.6458     8.6603     7.8102     6.9282 
   C  32    3.4641     2.6458     2.6458     7.9373     7.2111     6.2450 
   C  33    5.2915     6.2450     7.5498     2.6457     3.4641     3.6056 
   C  34    3.6055     4.5826     6.0000     2.6458     3.0000     2.6457 
   C  35    4.3589     3.4641     3.0000     8.7178     7.9372     7.0000 
   C  36    4.5826     5.5678     7.0000     3.0000     3.6056     3.4641 
   C  37    7.9373     8.7178     9.5394     3.4641     4.3590     5.1962 
   H  38    1.8397     2.3716     3.2380     2.9436     2.2146     1.2347 
   H  39    1.5968     2.3451     3.4977     2.9899     2.4267     1.4332 
   H  40    1.0813     2.0295     3.4977     3.6167     3.1671     2.1943 
   H  41    2.5069     2.0296     1.4156     4.8282     3.8917     3.1512 
   H  42    2.5069     2.3452     2.1829     4.0507     3.1021     2.4059 
   H  43    0.6201     1.5968     3.2657     4.3998     3.9399     2.9561 
   H  44    0.6200     1.0813     2.8114     5.1246     4.5875     3.5889 
   H  45    1.0813     0.6200     2.1828     5.6351     4.9969     4.0024 
   H  46    1.5968     0.6200     1.4155     5.8750     5.1331     4.1713 
   H  47    3.2657     2.3451     0.6200     6.5339     5.6147     4.8281 
   H  48    2.8114     2.0296     0.6200     5.7470     4.8211     4.0507 
   H  49    5.0105     5.7745     6.6486     0.6200     1.6200     2.2901 
   H  50    5.9770     6.3328     6.4222     2.6200     2.2901     3.1408 
   H  51    4.3433     3.3533     1.8397     7.8744     6.9559     6.1648 
   H  52    2.0698     1.2347     1.8397     6.5242     5.8141     4.8399 
   H  53    3.7437     4.0019     4.1339     2.5121     1.5200     1.4956 
   H  54    4.3318     4.4187     4.2029     3.2380     2.2900     2.3716 
   H  55    4.9753     5.1724     5.0675     2.9083     2.1114     2.5558 
   H  56    5.7415     6.6018     7.6540     1.8396     2.8292     3.3533 
   H  57    2.9436     3.7980     4.9562     1.8397     1.7732     1.2347 
   H  58    7.0274     7.5040     7.7564     2.9083     3.0634     4.0477 
   H  59    7.6200     8.1660     8.5255     3.2379     3.6200     4.6200 
   H  60    7.0274     7.6458     8.1612     2.5121     3.0634     4.0478 
   H  61    5.1927     4.2100     3.1408     9.2024     8.3333     7.4715 
   H  62    3.5191     2.8292     3.1408     8.0775     7.4070     6.4222 
   H  63    3.2070     4.2029     5.7153     3.1408     3.3533     2.8292 
   H  64    4.8707     4.0130     3.6200     9.2900     8.5255     7.5792 
   H  65    4.8213     5.8194     7.3297     3.6200     4.2101     4.0131 
   H  66    8.3564     9.1010     9.8364     3.8121     4.6403     5.5323 
   H  67    8.4158     9.2230    10.0957     4.0130     4.9340     5.7415 
   H  68    7.5460     8.3631     9.2744     3.1995     4.1518     4.9156 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.8103     0.0000 
   C  21    6.2450     2.0000     0.0000 
   C  22    7.0001     1.7320     2.6458     0.0000 
   C  23    7.9373     1.0000     1.7321     2.6457     0.0000 
   C  24    1.0000     8.6603     7.0000     7.9373     8.7178     0.0000 
   C  25    1.0000     7.9373     6.5575     6.9283     8.1854     1.7320 
   C  26    5.5678     3.0000     1.0000     3.4641     2.6458     6.2450 
   C  27    7.9373     2.0000     3.4641     1.0000     3.0000     8.8882 
   C  28    6.2450     2.6458     3.0000     1.0001     3.4641     7.2111 
   C  29    8.6603     1.0000     3.0000     2.0000     1.7320     9.5394 
   C  30    8.8882     1.7320     2.6458     3.4641     1.0000     9.6437 
   C  31    1.7320     9.5394     7.9372     8.7178     9.6437     1.0000 
   C  32    1.7320     8.8882     7.5498     7.8103     9.1652     2.0000 
   C  33    8.1854     3.0000     4.3589     1.7320     4.0000     9.1652 
   C  34    6.5575     3.4641     4.0000     1.7321     4.3589     7.5498 
   C  35    2.0000     9.6437     8.1853     8.6603     9.8489     1.7320 
   C  36    7.5499     3.6055     4.5826     2.0000     4.5826     8.5441 
   C  37   10.3924     2.6458     4.5826     3.6055     3.0000    11.2695 
   H  38    4.0131     3.8787     2.7430     3.0074     4.2029     4.9340 
   H  39    4.1713     3.9716     3.1102     2.8556     4.4225     5.1331 
   H  40    4.0024     4.6148     3.8981     3.3039     5.1440     4.9969 
   H  41    2.4060     5.6148     3.8981     5.1246     5.6193     3.1022 
   H  42    3.1513     4.8211     3.1101     4.3998     4.8262     3.8918 
   H  43    3.5890     5.3984     4.6339     4.0507     5.9239     4.5876 
   H  44    2.9562     6.1177     5.1957     4.8282     6.5861     3.9400 
   H  45    2.1943     6.6109     5.4894     5.4396     6.9907     3.1671 
   H  46    1.4332     6.8165     5.4894     5.8078     7.0887     2.4267 
   H  47    1.0813     7.3421     5.6192     6.7558     7.3455     1.4157 
   H  48    1.5968     6.5470     4.8262     5.9982     6.5508     2.1829 
   H  49    7.4716     0.8743     2.2901     0.8743     1.8397     8.3705 
   H  50    7.4071     2.2901     1.4158     3.6200     1.4158     8.0775 
   H  51    1.4158     8.6825     6.9386     8.0775     8.6686     0.6200 
   H  52    1.4158     7.4796     6.1987     6.3988     7.7823     2.2901 
   H  53    5.1006     3.0634     1.1766     3.1995     2.9083     5.8323 
   H  54    5.2005     3.6200     1.6199     4.0130     3.2380     5.8142 
   H  55    6.0625     3.0634     1.1766     3.8121     2.5121     6.6898 
   H  56    8.4158     1.7732     3.5192     1.4157     2.7431     9.3512 
   H  57    5.6520     2.8292     2.7431     1.4158     3.5192     6.6110 
   H  58    8.7272     2.1114     2.5121     3.8121     1.1766     9.4387 
   H  59    9.4829     2.2900     3.2380     4.0130     1.6199    10.2247 
   H  60    9.0888     1.5200     2.9083     3.1995     1.1766     9.8833 
   H  61    2.2900    10.0650     8.4157     9.2900    10.1333     1.4157 
   H  62    2.2901     9.0479     7.8169     7.8744     9.3864     2.6200 
   H  63    6.1988     4.0130     4.3433     2.2901     4.8708     7.1976 
   H  64    2.6199    10.2247     8.7922     9.2024    10.4482     2.2900 
   H  65    7.8170     4.2100     5.1927     2.6200     5.1927     8.8162 
   H  66   10.7159     2.9083     4.7391     4.0750     3.0634    11.5685 
   H  67   10.9337     3.2380     5.1928     4.0601     3.6200    11.8231 
   H  68   10.0967     2.5121     4.5068     3.1879     3.0634    10.9974 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.0000     0.0000 
   C  27    7.8103     4.3589     0.0000 
   C  28    6.0828     3.6055     1.7321     0.0000 
   C  29    8.7178     4.0000     1.7320     3.0000     0.0000 
   C  30    9.1652     3.4641     3.6055     4.3589     2.0000     0.0000 
   C  31    2.0000     7.2111     9.6437     7.9372    10.3923    10.5830 
   C  32    1.0000     7.0000     8.6603     6.9282     9.6437    10.1489 
   C  33    7.9373     5.1962     1.0000     2.0000     2.6457     4.5826 
   C  34    6.2450     4.5826     2.0000     1.0000     3.6056     5.1962 
   C  35    1.7320     7.5498     9.5394     7.8102    10.4403    10.8166 
   C  36    7.2112     5.2915     1.7320     1.7321     3.4641     5.2915 
   C  37   10.4404     5.5678     3.0000     4.5826     1.7321     2.6458 
   H  38    4.0602     2.6008     3.9755     2.3800     4.6695     5.2004 
   H  39    4.0761     3.1021     3.7689     2.0783     4.6716     5.4215 
   H  40    3.7221     3.8917     4.1189     2.3874     5.2293     6.1381 
   H  41    2.9562     3.1671     6.1177     4.5875     6.5339     6.5415 
   H  42    3.5890     2.4266     5.3984     3.9399     5.7469     5.7556 
   H  43    3.1513     4.5430     4.8211     3.1021     5.9981     6.9193 
   H  44    2.4060     4.9780     5.6148     3.8917     6.7558     7.5856 
   H  45    1.6278     5.1332     6.2748     4.5430     7.3136     7.9887 
   H  46    1.1267     4.9969     6.7004     4.9779     7.5914     8.0746 
   H  47    2.0296     4.8384     7.7334     6.1176     8.2505     8.2566 
   H  48    2.3452     4.0630     6.9830     5.3984     7.4597     7.4664 
   H  49    7.4970     3.2380     1.2347     1.8397     1.2347     2.6008 
   H  50    7.8170     1.8397     4.2100     4.2101     3.1407     1.8396 
   H  51    2.2901     6.1257     9.0479     7.4070     9.5919     9.5669 
   H  52    0.6201     5.7153     7.2598     5.5285     8.2283     8.7718 
   H  53    5.4719     0.6200     4.1517     3.1879     4.0478     3.8121 
   H  54    5.7153     0.6200     4.9340     4.0601     4.6200     4.0130 
   H  55    6.5443     0.6200     4.6403     4.0750     4.0477     3.1995 
   H  56    8.3334     4.4726     0.6200     2.2901     1.2347     3.2069 
   H  57    5.5286     3.2069     2.2901     0.6200     3.3533     4.4726 
   H  58    9.0685     3.1995     4.0750     4.6403     2.5558     0.6200 
   H  59    9.7747     4.0130     4.0601     4.9340     2.3716     0.6200 
   H  60    9.3023     3.8121     3.1879     4.1517     1.4956     0.6200 
   H  61    2.6199     7.6540    10.2247     8.5255    10.9336    11.0591 
   H  62    1.4158     7.3297     8.6825     6.9559     9.7593    10.3791 
   H  63    5.8142     4.8212     2.6200     1.4158     4.2100     5.7415 
   H  64    2.2900     8.1660    10.0650     8.3333    11.0074    11.4194 
   H  65    7.4071     5.8809     2.2901     2.2901     4.0130     5.8808 
   H  66   10.8122     5.6973     3.5505     5.0676     2.1115     2.5121 
   H  67   10.9511     6.1810     3.3533     5.0105     2.2901     3.2380 
   H  68   10.0930     5.5055     2.4825     4.1340     1.5201     2.9083 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    9.8489     8.7178     0.0000 
   C  34    8.1853     7.0000     1.7321     0.0000 
   C  35    1.0000     1.0000     9.6437     7.9372     0.0000 
   C  36    9.1652     7.9373     1.0000     1.0001     8.8882     0.0000 
   C  37   12.1244    11.3579     3.6056     5.0001    12.1656     4.5826 
   H  38    5.7415     5.0105     4.3800     3.0074     5.7745     3.9755 
   H  39    5.8749     4.9779     4.0522     2.5563     5.8077     3.5476 
   H  40    5.6350     4.5430     4.2190     2.5563     5.4395     3.5476 
   H  41    4.0507     3.9400     6.5861     5.1957     4.3998     6.1775 
   H  42    4.8282     4.5876     5.9239     4.6339     5.1246     5.5909 
   H  43    5.1246     3.8918     4.8262     3.1101     4.8282     4.0630 
   H  44    4.3998     3.1022     5.6193     3.8981     4.0507     4.8385 
   H  45    3.6166     2.3874     6.3410     4.6339     3.3038     5.5910 
   H  46    2.9898     2.0783     6.8637     5.1957     2.8555     6.1775 
   H  47    2.4060     2.8114     8.1090     6.5860     2.9562     7.5856 
   H  48    3.1512     3.2657     7.3968     5.9239     3.5889     6.9194 
   H  49    9.2024     8.4158     2.2146     2.6009     9.2230     2.7431 
   H  50    9.0479     8.8162     5.1927     5.1927     9.3864     5.6200 
   H  51    1.4158     2.6200     9.3864     7.8169     2.2901     8.8162 
   H  52    2.6200     1.4158     7.3542     5.6519     2.2901     6.6110 
   H  53    6.7780     6.4705     4.9156     4.1339     7.0617     4.9081 
   H  54    6.7959     6.7116     5.7415     5.0104     7.1976     5.7745 
   H  55    7.6699     7.5433     5.5322     5.0675     8.0561     5.7166 
   H  56   10.1333     9.2024     1.4158     2.6200    10.0650     2.2900 
   H  57    7.3542     6.3988     2.6200     1.4158     7.2598     2.2901 
   H  58   10.3966    10.0616     5.0675     5.5322    10.6847     5.7166 
   H  59   11.1707    10.7603     5.0104     5.7415    11.4194     5.7744 
   H  60   10.8018    10.2729     4.1339     4.9156    10.9821     4.9081 
   H  61    0.6200     2.2900    10.4482     8.7922     1.4158     9.7747 
   H  62    2.2901     0.6200     8.6686     6.9386     1.4158     7.8438 
   H  63    7.7823     6.5242     2.2901     0.6200     7.4796     1.4158 
   H  64    1.4158     1.4157    10.1333     8.4157     0.6200     9.3512 
   H  65    9.3864     8.0775     1.4158     1.4158     9.0479     0.6200 
   H  66   12.4460    11.7464     4.2047     5.5456    12.5290     5.1724 
   H  67   12.6651    11.8552     3.8242     5.3371    12.6801     4.8212 
   H  68   11.8266    10.9907     3.0148     4.4739    11.8235     4.0019 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    6.3988     0.0000 
   H  39    6.3804     0.5869     0.0000 
   H  40    6.9001     1.3134     0.7971     0.0000 
   H  41    8.2506     2.2128     2.6463     2.9532     0.0000 
   H  42    7.4597     1.6310     2.1561     2.6463     0.7971     0.0000 
   H  43    7.6549     1.9445     1.5278     0.7847     3.0558     2.9500 
   H  44    8.4275     2.4531     2.1652     1.5278     2.9500     3.0558 
   H  45    9.0124     2.7884     2.6463     2.1562     2.6464     2.9533 
   H  46    9.3137     2.9379     2.9532     2.6463     2.1562     2.6464 
   H  47    9.9726     3.7599     4.0618     4.1032     1.7320     2.5291 
   H  48    9.1797     3.0232     3.3739     3.5153     0.9350     1.7321 
   H  49    2.9436     3.4641     3.4401     3.9970     5.4201     4.6496 
   H  50    4.3433     4.1417     4.5254     5.3139     5.0067     4.2619 
   H  51   11.3140     5.0728     5.3348     5.2854     3.0690     3.8654 
   H  52    9.9421     3.6055     3.5623     3.1510     2.8259     3.3573 
   H  53    5.6973     1.9817     2.4913     3.2773     2.7306     1.9515 
   H  54    6.1810     2.7014     3.2552     4.0148     2.7986     2.1322 
   H  55    5.5055     3.2203     3.7160     4.5077     3.6569     2.9559 
   H  56    2.3801     4.4186     4.2669     4.6715     6.5026     5.7571 
   H  57    5.0105     1.7600     1.4808     1.8903     3.9683     3.3288 
   H  58    3.2567     5.1981     5.4809     6.2304     6.3459     5.5768 
   H  59    2.6009     5.8193     6.0411     6.7553     7.1238     6.3426 
   H  60    2.0404     5.2761     5.4328     6.1077     6.7883     5.9935 
   H  61   12.6651     6.3006     6.4565     6.2391     4.5177     5.3074 
   H  62   11.4563     5.1928     5.0909     4.5739     4.3563     4.9497 
   H  63    5.6200     2.9280     2.4045     2.2194     5.0385     4.5519 
   H  64   12.7289     6.3492     6.3573     5.9513     5.0188     5.7400 
   H  65    5.0104     4.4187     3.9476     3.8376     6.5935     6.0474 
   H  66    0.6200     6.7546     6.7800     7.3389     8.5141     7.7181 
   H  67    0.6200     6.9282     6.8793     7.3639     8.8238     8.0360 
   H  68    0.6200     6.0855     6.0182     6.4910     8.0265     7.2452 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    1.5279     0.7848     0.0000 
   H  46    2.1653     1.5279     0.7971     0.0000 
   H  47    3.8857     3.4209     2.7657     1.9785     0.0000 
   H  48    3.4209     3.0946     2.5703     1.8728     0.7970     0.0000 
   H  49    4.7686     5.5226     6.0799     6.3704     7.1146     6.3324 
   H  50    6.0474     6.5935     6.8492     6.7864     6.6668     5.8978 
   H  51    4.9497     4.3563     3.6051     2.8283     1.3415     2.1355 
   H  52    2.5480     1.7907     1.0201     0.7184     2.2861     2.3980 
   H  53    3.9231     4.3633     4.5396     4.4408     4.4455     3.6543 
   H  54    4.5962     4.9408     5.0008     4.7719     4.3992     3.6478 
   H  55    5.1628     5.5938     5.7324     5.5664     5.2751     4.5200 
   H  56    5.3919     6.1816     6.8225     7.2158     8.1562     7.3908 
   H  57    2.6476     3.4171     4.0245     4.4139     5.5016     4.7792 
   H  58    7.0013     7.6281     7.9764     8.0009     8.0359     7.2558 
   H  59    7.5371     8.2053     8.6077     8.6874     8.8311     8.0442 
   H  60    6.8923     7.5936     8.0488     8.1946     8.5167     7.7211 
   H  61    5.7400     5.0188     4.2353     3.5973     2.8161     3.5955 
   H  62    3.8654     3.0690     2.4458     2.3361     3.3701     3.7575 
   H  63    2.6629     3.4289     4.1891     4.8032     6.3172     5.6991 
   H  64    5.3074     4.5177     3.7987     3.4160     3.5651     4.2080 
   H  65    4.2619     5.0067     5.7793     6.4155     7.9281     7.2933 
   H  66    8.1048     8.8661     9.4238     9.6869    10.2442     9.4480 
   H  67    8.1055     8.8871     9.4950     9.8251    10.5403     9.7498 
   H  68    7.2302     8.0129     8.6260     8.9679     9.7329     8.9465 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.9788     0.0000 
   H  51    8.4530     7.9373     0.0000 
   H  52    7.0000     7.5029     2.8059     0.0000 
   H  53    3.1297     2.3470     5.7624     5.1581     0.0000 
   H  54    3.8389     2.2901     5.6520     5.4861     0.8768     0.0000 
   H  55    3.4558     1.4245     6.5278     6.2842     1.2399     0.8768 
   H  56    1.2346     4.0601     9.4829     7.7951     4.3482     5.0728 
   H  57    2.1302     4.0601     6.7959     4.9897     2.7290     3.6055 
   H  58    2.9813     1.4244     9.3246     8.7090     3.6267     3.6980 
   H  59    3.1407     2.2900    10.1333     9.3863     4.3934     4.5379 
   H  60    2.3258     2.3470     9.8423     8.8775     4.0841     4.3934 
   H  61    9.7538     9.4829     1.6199     3.2400     7.2474     7.2111 
   H  62    8.5255     9.1224     3.2400     1.6200     6.7769     7.0819 
   H  63    3.1644     5.6083     7.5029     5.2089     4.3206     5.1927 
   H  64    9.7853    10.0017     2.8059     2.8059     7.6737     7.8169 
   H  65    3.3533     6.2400     9.1224     6.7959     5.4780     6.3493 
   H  66    3.3461     4.3108    11.5831    10.3318     5.8895     6.2979 
   H  67    3.4641     4.9591    11.8817    10.4403     6.2979     6.7954 
   H  68    2.6270     4.4626    11.0731     9.5767     5.5678     6.1249 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    4.6766     0.0000 
   H  57    3.7269     2.8059     0.0000 
   H  58    2.8441     3.7269     4.6766     0.0000 
   H  59    3.6980     3.6055     5.0728     0.8768     0.0000 
   H  60    3.6267     2.7290     4.3482     1.2399     0.8768     0.0000 
   H  61    8.0877    10.7057     7.9372    10.8502    11.6392    11.2982 
   H  62    7.8925     9.2441     6.4586    10.3260    10.9951    10.4686 
   H  63    5.3469     3.2400     1.6200     6.0473     6.3006     5.4888 
   H  64    8.6747    10.6008     7.7951    11.2945    12.0240    11.5763 
   H  65    6.3190     2.8059     2.8059     6.3190     6.3492     5.4779 
   H  66    5.5678     2.9334     5.4575     3.0875     2.3258     1.9642 
   H  67    6.1249     2.7431     5.4752     3.8414     3.1408     2.6423 
   H  68    5.5127     1.8690     4.6037     3.5282     2.9813     2.2884 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.8059     0.0000 
   H  63    8.3955     6.4284     0.0000 
   H  64    1.6200     1.6199     7.9372     0.0000 
   H  65   10.0017     7.9373     1.6200     9.4829     0.0000 
   H  66   12.9733    11.8696     6.1647    13.1021     5.6146     0.0000 
   H  67   13.2128    11.9334     5.9543    13.2360     5.1927     0.8768 
   H  68   12.3803    11.0623     5.0926    12.3755     4.4107     1.2399 

              H  67      H  68
              ----------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4567402156
   O   2   -0.2452190125
   O   3   -0.4646129308
   O   4   -0.2452394404
   O   5   -0.5760392074
   O   6    0.0414410508
   N   7   -0.2946683963
   N   8   -0.3206844679
   N   9    0.0796014190
   C  10    0.1160525751
   C  11   -0.0132788392
   C  12    0.0363924781
   C  13   -0.0368048325
   C  14   -0.0005334311
   C  15    0.0241682186
   C  16    0.0508156393
   C  17    0.0651628521
   C  18    0.3378366938
   C  19   -0.0333605437
   C  20    0.0651428422
   C  21    0.0156846245
   C  22   -0.0286713892
   C  23    0.0156843648
   C  24   -0.0573431633
   C  25   -0.0573431633
   C  26   -0.0259926711
   C  27    0.0196614620
   C  28   -0.0572498306
   C  29    0.3372768204
   C  30   -0.0259926722
   C  31   -0.0614605279
   C  32   -0.0614605279
   C  33    0.2734361119
   C  34   -0.0550641877
   C  35   -0.0617406695
   C  36    0.0156030033
   C  37    0.0819856449
   H  38    0.0746726324
   H  39    0.0301584427
   H  40    0.0301584427
   H  41    0.0462841379
   H  42    0.0462841379
   H  43    0.0278711505
   H  44    0.0278711505
   H  45    0.0426621986
   H  46    0.0426621986
   H  47    0.0475650145
   H  48    0.0475650145
   H  49    0.0451425913
   H  50    0.1515718967
   H  51    0.0620699700
   H  52    0.0620699700
   H  53    0.0289969974
   H  54    0.0289969974
   H  55    0.0289969974
   H  56    0.0688219538
   H  57    0.0620624960
   H  58    0.0289969974
   H  59    0.0289969974
   H  60    0.0289969974
   H  61    0.0617669589
   H  62    0.0617669589
   H  63    0.0619758149
   H  64    0.0617583596
   H  65    0.0685170150
   H  66    0.0660979430
   H  67    0.0660979430
   H  68    0.0660979430


BOND ANGLES
  10    1   18   C3   O3   C2    119.999
  29    3   37   C2   O3   C3    120.001
  12    7   14   C3   N3   C3    120.001
  12    7   15   C3   N3   C3    119.999
  14    7   15   C3   N3   C3    120.001
  21    8   23   C2  Npl   C2    120.001
  21    8   50   C2  Npl   HC    119.998
  23    8   50   C2  Npl   HC    120.001
   5    9    6   O-  Ntr   O2    120.001
   5    9   33   O-  Ntr  Car    120.001
   6    9   33   O2  Ntr  Car    119.999
   1   10   11   O3   C3   C3    120.001
   1   10   12   O3   C3   C3    120.001
   1   10   38   O3   C3   HC     60.002
  11   10   12   C3   C3   C3    119.998
  11   10   38   C3   C3   HC     59.998
  12   10   38   C3   C3   HC    179.974
  10   11   13   C3   C3   C3    119.998
  10   11   39   C3   C3   HC     79.995
  10   11   40   C3   C3   HC    160.004
  13   11   39   C3   C3   HC    160.007
  13   11   40   C3   C3   HC     79.998
  39   11   40   HC   C3   HC     80.009
   7   12   10   N3   C3   C3    120.001
   7   12   41   N3   C3   HC     80.006
   7   12   42   N3   C3   HC    160.003
  10   12   41   C3   C3   HC    159.993
  10   12   42   C3   C3   HC     79.996
  41   12   42   HC   C3   HC     79.997
  11   13   14   C3   C3   C3    120.001
  11   13   43   C3   C3   HC     79.996
  11   13   44   C3   C3   HC    159.993
  14   13   43   C3   C3   HC    160.003
  14   13   44   C3   C3   HC     80.006
  43   13   44   HC   C3   HC     79.997
   7   14   13   N3   C3   C3    120.001
   7   14   45   N3   C3   HC    159.996
   7   14   46   N3   C3   HC     79.997
  13   14   45   C3   C3   HC     80.004
  13   14   46   C3   C3   HC    160.002
  45   14   46   HC   C3   HC     79.999
   7   15   19   N3   C3  Car    120.001
   7   15   47   N3   C3   HC    159.996
   7   15   48   N3   C3   HC     80.006
  19   15   47  Car   C3   HC     80.003
  19   15   48  Car   C3   HC    159.993
  47   15   48   HC   C3   HC     79.990
  17   16   20   C2   C3   C2    120.001
  17   16   22   C2   C3  Car    119.998
  17   16   49   C2   C3   HC    179.974
  20   16   22   C2   C3  Car    120.001
  20   16   49   C2   C3   HC     60.002
  22   16   49  Car   C3   HC     59.998
  16   17   18   C3   C2   C2    120.001
  16   17   21   C3   C2   C2    119.998
  18   17   21   C2   C2   C2    120.001
   1   18    2   O3   C2   O2    120.001
   1   18   17   O3   C2   C2    119.999
   2   18   17   O2   C2   C2    120.001
  15   19   24   C3  Car  Car    120.001
  15   19   25   C3  Car  Car    119.998
  24   19   25  Car  Car  Car    120.001
  16   20   23   C3   C2   C2    120.001
  16   20   29   C3   C2   C2    119.999
  23   20   29   C2   C2   C2    120.001
   8   21   17  Npl   C2   C2    119.998
   8   21   26  Npl   C2   C3    120.001
  17   21   26   C2   C2   C3    120.001
  16   22   27   C3  Car  Car    120.001
  16   22   28   C3  Car  Car    119.998
  27   22   28  Car  Car  Car    120.001
   8   23   20  Npl   C2   C2    120.001
   8   23   30  Npl   C2   C3    119.999
  20   23   30   C2   C2   C3    120.001
  19   24   31  Car  Car  Car    119.999
  19   24   51  Car  Car   HC    120.001
  31   24   51  Car  Car   HC    120.001
  19   25   32  Car  Car  Car    120.001
  19   25   52  Car  Car   HC    119.997
  32   25   52  Car  Car   HC    120.002
  21   26   53   C2   C3   HC     90.001
  21   26   54   C2   C3   HC    179.974
  21   26   55   C2   C3   HC     89.999
  53   26   54   HC   C3   HC     90.000
  53   26   55   HC   C3   HC    179.974
  54   26   55   HC   C3   HC     90.000
  22   27   33  Car  Car  Car    120.001
  22   27   56  Car  Car   HC    119.998
  33   27   56  Car  Car   HC    120.002
  22   28   34  Car  Car  Car    119.998
  22   28   57  Car  Car   HC    120.000
  34   28   57  Car  Car   HC    120.002
   3   29    4   O3   C2   O2    120.001
   3   29   20   O3   C2   C2    119.999
   4   29   20   O2   C2   C2    120.001
  23   30   58   C2   C3   HC     89.999
  23   30   59   C2   C3   HC    179.974
  23   30   60   C2   C3   HC     90.001
  58   30   59   HC   C3   HC     90.000
  58   30   60   HC   C3   HC    179.974
  59   30   60   HC   C3   HC     90.000
  24   31   35  Car  Car  Car    120.001
  24   31   61  Car  Car   HC    119.998
  35   31   61  Car  Car   HC    120.002
  25   32   35  Car  Car  Car    119.999
  25   32   62  Car  Car   HC    120.001
  35   32   62  Car  Car   HC    120.001
   9   33   27  Ntr  Car  Car    120.001
   9   33   36  Ntr  Car  Car    119.999
  27   33   36  Car  Car  Car    120.001
  28   34   36  Car  Car  Car    119.998
  28   34   63  Car  Car   HC    120.002
  36   34   63  Car  Car   HC    120.000
  31   35   32  Car  Car  Car    120.001
  31   35   64  Car  Car   HC    120.002
  32   35   64  Car  Car   HC    119.998
  33   36   34  Car  Car  Car    120.001
  33   36   65  Car  Car   HC    120.001
  34   36   65  Car  Car   HC    119.998
   3   37   66   O3   C3   HC     90.004
   3   37   67   O3   C3   HC    179.974
   3   37   68   O3   C3   HC     89.996
  66   37   67   HC   C3   HC     90.000
  66   37   68   HC   C3   HC    179.974
  67   37   68   HC   C3   HC     90.000


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


CHIRAL ATOMS
  63   34   36   65      0.026
  63   34   36   65      0.026