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Basic Blue 7
Basic Blue 7 ID: API-45648
CAS:2390-60-5
Supplier:APIchem

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SMILES:[Cl-].N(c1ccc(C(=C2c3c(/C(=[NH+]/CC)/C=C2)cccc3)c2ccc(N(CC)CC)cc2)cc1)(CC)CC	ChemMol.com
FORMULA: C33H40ClN3
MASS: 514.1438
EXACT MASS: 513.2910760
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    5.8745     0.0000 
   N   3    5.5702     6.9282     0.0000 
   N   4   10.5533     6.9282     6.9282     0.0000 
   C   5    6.5551     4.0000     4.0000     4.0000     0.0000 
   C   6    7.5545     4.5826     4.5826     3.0000     1.0000     0.0000 
   C   7    8.1275     4.3589     5.5677     2.6457     1.7320     1.0000 
   C   8    6.0814     4.5826     3.0000     4.5826     1.0000     1.7320 
   C   9    6.1526     3.0000     4.5826     4.5826     1.0000     1.7320 
   C  10    9.1190     5.1962     6.2450     1.7320     2.6457     1.7320 
   C  11    9.5536     6.0828     6.0828     1.0000     3.0000     2.0000 
   C  12    8.0737     5.5677     4.3589     2.6457     1.7320     1.0000 
   C  13    5.5689     6.0828     1.0000     6.0828     3.0000     3.6056 
   C  14    5.7987     1.0000     6.0828     6.0828     3.0000     3.6056 
   C  15    9.0712     6.2450     5.1962     1.7320     2.6457     1.7320 
   C  16    5.1724     2.6458     4.3589     5.5678     1.7320     2.6457 
   C  17    5.0876     4.3589     2.6458     5.5678     1.7320     2.6457 
   C  18    6.8440     2.6458     5.5677     4.3589     1.7320     2.0000 
   C  19    6.7156     5.5678     2.6457     4.3589     1.7321     2.0000 
   C  20    7.7801     3.4201     6.0070     3.5081     2.0073     1.7603 
   C  21    4.9637     1.7321     5.1961     6.2450     2.6457     3.4641 
   C  22    4.7852     5.1962     1.7320     6.2450     2.6458     3.4641 
   C  23    6.6877     1.7320     6.2450     5.1962     2.6458     3.0000 
   C  24    6.4895     6.2450     1.7320     5.1962     2.6458     3.0000 
   C  25    9.7937     5.3152     7.2552     2.0074     3.5080     2.6902 
   C  26    5.1390     1.0000     7.0000     7.8102     4.5826     5.2915 
   C  27    6.8187     1.0000     7.8102     7.0000     4.5826     5.0000 
   C  28    4.7882     7.0000     1.0000     7.8102     4.5826     5.2915 
   C  29    6.4917     7.8102     1.0000     7.0000     4.5826     5.0000 
   C  30    8.5430     3.5696     7.0486     3.6691     3.0489     2.7087 
   C  31    9.5287     4.5907     7.6168     3.0489     3.6691     3.0693 
   C  32   11.0674     7.8102     7.0000     1.0000     4.5826     3.6055 
   C  33    6.7199     8.6603     1.7321     7.9373     5.5678     6.0000 
   C  34    5.0932     7.9372     1.7320     8.6602     5.5677     6.2450 
   C  35    7.0978     1.7320     8.6602     7.9372     5.5677     6.0000 
   C  36    5.5040     1.7320     7.9372     8.6602     5.5677     6.2450 
   C  37   12.0660     8.6602     7.9373     1.7320     5.5678     4.5826 
   H  38    7.8255     5.8193     3.7979     3.1408     1.8397     1.4158 
   H  39    9.4309     6.8429     5.2330     1.8397     3.1408     2.2901 
   H  40    4.7757     3.1408     3.7980     5.8193     1.8397     2.8292 
   H  41    4.7409     3.7980     3.1408     5.8193     1.8397     2.8292 
   H  42    7.4395     3.1408     5.8193     3.7979     1.8396     1.7732 
   H  43    7.3216     5.8194     3.1407     3.7980     1.8397     1.7733 
   H  44    7.1810     2.9034     5.7199     4.0532     1.7865     1.8710 
   H  45    4.4024     1.8397     5.2330     6.8428     3.1407     4.0130 
   H  46    4.2000     5.2331     1.8396     6.8428     3.1408     4.0131 
   H  47    7.2056     1.8397     6.8428     5.2330     3.1408     3.3533 
   H  48    6.9835     6.8428     1.8397     5.2330     3.1408     3.3533 
   H  49   10.3998     5.9079     7.6935     1.7865     4.0532     3.1811 
   H  50    4.7979     1.0813     6.3803     7.4597     4.0631     4.8263 
   H  51    4.5913     1.5967     6.9000     8.2505     4.8384     5.6192 
   H  52    7.4382     1.5967     8.2505     6.9001     4.8384     5.1440 
   H  53    6.9300     1.0812     7.4597     6.3804     4.0630     4.4225 
   H  54    4.2204     6.9001     1.5967     8.2506     4.8385     5.6193 
   H  55    4.4891     6.3803     1.0813     7.4597     4.0631     4.8263 
   H  56    6.6387     7.4597     1.0812     6.3804     4.0630     4.4225 
   H  57    7.1116     8.2506     1.5968     6.9002     4.8385     5.1441 
   H  58   10.8889     6.9559     7.4716     0.6200     4.3433     3.3533 
   H  59    8.4547     3.1779     7.3800     4.2751     3.4079     3.2062 
   H  60    9.9984     4.8400     8.2335     3.4079     4.2751     3.6893 
   H  61   11.2250     8.2505     6.9000     1.5967     4.8384     3.8981 
   H  62   10.5003     7.4597     6.3803     1.0813     4.0630     3.1102 
   H  63    7.3139     8.9864     2.1115     7.7565     5.6973     6.0320 
   H  64    6.9304     9.2024     2.2901     8.5255     6.1810     6.6200 
   H  65    6.1310     8.3675     1.5201     8.1613     5.5056     6.0320 
   H  66    5.6683     8.1612     1.5200     8.3675     5.5055     6.1022 
   H  67    5.3679     8.5255     2.2901     9.2024     6.1810     6.8429 
   H  68    4.5300     7.7565     2.1115     8.9864     5.6972     6.4446 
   H  69    6.5192     1.5200     8.3674     8.1613     5.5055     6.0319 
   H  70    7.3344     2.2901     9.2024     8.5255     6.1810     6.6200 
   H  71    7.6829     2.1114     8.9863     7.7565     5.6972     6.0319 
   H  72    4.9560     2.1115     7.7565     8.9864     5.6972     6.4446 
   H  73    5.8058     2.2901     8.5255     9.2024     6.1810     6.8429 
   H  74    6.0658     1.5200     8.1612     8.3675     5.5055     6.1022 
   H  75   12.0503     8.3675     8.1613     1.5200     5.5055     4.5067 
   H  76   12.6852     9.2024     8.5255     2.2901     6.1810     5.1927 
   H  77   12.1134     8.9863     7.7565     2.1114     5.6972     4.7390 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.0000     3.4641     3.0000     0.0000 
   C  11    1.7320     3.6055     3.6055     1.0000     0.0000 
   C  12    1.7320     2.0000     2.6457     2.0000     1.7320     0.0000 
   C  13    4.5826     2.0000     3.6055     5.2915     5.1962     3.4641 
   C  14    3.4641     3.6055     2.0000     4.3589     5.1962     4.5826 
   C  15    2.0000     3.0000     3.4641     1.7320     1.0000     1.0000 
   C  16    3.0000     2.0000     1.0000     4.0000     4.5826     3.4641 
   C  17    3.4641     1.0000     2.0000     4.3589     4.5826     3.0000 
   C  18    1.7320     2.6457     1.0000     2.6457     3.4641     2.9999 
   C  19    3.0000     1.0001     2.6458     3.6056     3.4641     1.7321 
   C  20    1.0417     3.0072     1.7165     1.7761     2.6903     2.6799 
   C  21    3.6055     2.9999     1.7320     4.5826     5.2915     4.3589 
   C  22    4.3589     1.7321     3.0000     5.1962     5.2915     3.6056 
   C  23    2.6458     3.4641     1.7321     3.4641     4.3589     4.0000 
   C  24    4.0000     1.7321     3.4641     4.5826     4.3589     2.6458 
   C  25    1.7760     4.4033     3.6459     1.0416     1.7603     3.0415 
   C  26    5.1962     5.0000     3.6056     6.0828     6.9282     6.2450 
   C  27    4.5826     5.2915     3.6055     5.2915     6.2450     6.0000 
   C  28    6.2450     3.6056     5.0000     7.0000     6.9282     5.1962 
   C  29    6.0000     3.6055     5.2915     6.5574     6.2450     4.5826 
   C  30    1.8001     4.0487     2.6753     2.0693     3.0693     3.5321 
   C  31    2.0693     4.6476     3.5164     1.8001     2.7087     3.6766 
   C  32    3.4641     5.0000     5.2915     2.6457     1.7320     3.0000 
   C  33    7.0000     4.5826     6.2450     7.5499     7.2111     5.5678 
   C  34    7.2111     4.5826     6.0000     7.9372     7.8102     6.0828 
   C  35    5.5677     6.2449     4.5826     6.2450     7.2111     6.9999 
   C  36    6.0828     6.0000     4.5826     6.9282     7.8102     7.2111 
   C  37    4.3589     6.0000     6.2450     3.4641     2.6457     4.0000 
   H  38    2.2901     1.7733     2.8292     2.6200     2.2901     0.6201 
   H  39    2.6200     3.3533     4.0130     2.2901     1.4158     1.4158 
   H  40    3.3533     1.7732     1.4158     4.3433     4.8212     3.5191 
   H  41    3.5191     1.4158     1.7732     4.4726     4.8212     3.3533 
   H  42    1.2346     2.8291     1.4158     2.0699     2.9435     2.7430 
   H  43    2.7431     1.4158     2.8292     3.2069     2.9436     1.2347 
   H  44    1.4559     2.7519     1.2252     2.3300     3.1811     2.8620 
   H  45    4.2100     3.3532     2.2901     5.1927     5.8808     4.8707 
   H  46    4.8708     2.2901     3.3533     5.7415     5.8809     4.2101 
   H  47    2.8292     4.0130     2.2901     3.5192     4.4726     4.3433 
   H  48    4.3433     2.2901     4.0130     4.8212     4.4726     2.8292 
   H  49    2.3300     4.9111     4.2482     1.4559     1.8710     3.3912 
   H  50    4.8211     4.4225     3.1103     5.7470     6.5470     5.7557 
   H  51    5.6148     5.1440     3.8981     6.5338     7.3421     6.5415 
   H  52    4.6147     5.6192     3.8981     5.2293     6.2098     6.1381 
   H  53    3.9717     4.8263     3.1102     4.6716     5.6266     5.4215 
   H  54    6.5415     3.8982     5.1440     7.3455     7.3421     5.6148 
   H  55    5.7557     3.1103     4.4225     6.5508     6.5470     4.8211 
   H  56    5.4215     3.1102     4.8263     5.9534     5.6266     3.9717 
   H  57    6.1381     3.8982     5.6193     6.6126     6.2098     4.6148 
   H  58    2.8292     5.0104     4.8212     1.8397     1.4158     3.1407 
   H  59    2.3594     4.3962     2.8697     2.6893     3.6893     4.0814 
   H  60    2.6893     5.2588     4.0699     2.3594     3.2062     4.2806 
   H  61    3.8917     5.1440     5.6192     3.1512     2.1828     3.1670 
   H  62    3.1022     4.4225     4.8263     2.4059     1.4156     2.4267 
   H  63    7.0274     4.7391     6.4446     7.5041     7.0878     5.5056 
   H  64    7.6200     5.1928     6.8428     8.1660     7.8144     6.1810 
   H  65    7.0275     4.5068     6.1022     7.6459     7.3847     5.6973 
   H  66    7.0878     4.5067     6.0319     7.7565     7.5557     5.8449 
   H  67    7.8144     5.1928     6.6200     8.5255     8.3705     6.6487 
   H  68    7.3846     4.7391     6.0319     8.1613     8.1044     6.3723 
   H  69    5.6972     6.1021     4.5067     6.4446     7.3846     7.0274 
   H  70    6.1810     6.8428     5.1928     6.8429     7.8144     7.6200 
   H  71    5.5055     6.4445     4.7390     6.1022     7.0878     7.0273 
   H  72    6.3723     6.0319     4.7391     7.2581     8.1044     7.3846 
   H  73    6.6487     6.6200     5.1928     7.4716     8.3705     7.8144 
   H  74    5.8449     6.0319     4.5067     6.6400     7.5557     7.0878 
   H  75    4.1517     6.0319     6.1022     3.1995     2.5121     4.0478 
   H  76    4.9340     6.6200     6.8428     4.0130     3.2380     4.6200 
   H  77    4.6402     6.0319     6.4445     3.8121     2.9083     4.0478 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   C  15    4.3589     5.2915     0.0000 
   C  16    3.4641     1.7321     4.3589     0.0000 
   C  17    1.7321     3.4641     4.0000     1.7320     0.0000 
   C  18    4.5826     1.7321     3.6055     1.7320     2.9999     0.0000 
   C  19    1.7320     4.5826     2.6458     3.0000     1.7321     3.4641 
   C  20    5.0071     2.6039     3.0416     2.6224     3.6019     0.9657 
   C  21    4.3589     1.0001     5.1961     1.0000     2.6457     2.0000 
   C  22    1.0000     4.3590     4.5826     2.6458     1.0001     4.0000 
   C  23    5.2915     1.0000     4.5826     2.0000     3.6055     1.0001 
   C  24    1.0000     5.2915     3.4641     3.6055     2.0000     4.3589 
   C  25    6.2893     4.6114     2.6799     4.6219     5.2401     3.0347 
   C  26    6.2450     1.7320     7.0000     3.0000     4.5826     3.4641 
   C  27    6.9282     1.7320     6.5574     3.4641     5.1961     3.0000 
   C  28    1.7320     6.2450     6.0828     4.5826     3.0000     6.0000 
   C  29    1.7320     6.9282     5.2915     5.1961     3.4641     6.2449 
   C  30    6.0487     2.9800     3.6766     3.4808     4.6207     1.7494 
   C  31    6.6240     4.0214     3.5321     4.4053     5.3518     2.6883 
   C  32    6.2450     6.9282     2.0000     6.2450     6.0000     5.1961 
   C  33    2.6458     7.8103     6.2450     6.0828     4.3590     7.2111 
   C  34    2.6457     7.2111     6.9282     5.5677     4.0000     6.9999 
   C  35    7.8102     2.6457     7.5498     4.3589     6.0827     4.0000 
   C  36    7.2111     2.6457     7.9372     4.0000     5.5677     4.3589 
   C  37    7.2111     7.8102     3.0000     7.2111     7.0000     6.0827 
   H  38    2.9435     4.8213     1.4158     3.5192     2.7431     3.3533 
   H  39    4.4726     5.8809     0.6201     4.8708     4.3433     4.2100 
   H  40    2.9436     2.2901     4.4726     0.6200     1.2347     2.2900 
   H  41    2.2901     2.9436     4.3433     1.2347     0.6200     2.7430 
   H  42    4.8212     2.2901     3.2069     2.2901     3.3532     0.6200 
   H  43    2.2901     4.8213     2.0699     3.3533     2.2901     3.5191 
   H  44    4.7261     2.0298     3.3912     2.0474     3.2037     0.3460 
   H  45    4.4726     1.4158     5.7414     1.4158     2.8291     2.6200 
   H  46    1.4158     4.4727     5.1927     2.8292     1.4158     4.3433 
   H  47    5.8809     1.4158     4.8212     2.6200     4.2100     1.4158 
   H  48    1.4158     5.8809     3.5192     4.2100     2.6200     4.8707 
   H  49    6.7454     5.2235     2.8620     5.2303     5.7817     3.6547 
   H  50    5.6266     1.4156     6.5508     2.4267     3.9716     3.1022 
   H  51    6.2097     2.1828     7.3455     3.1671     4.6147     3.8917 
   H  52    7.3421     2.1828     6.6126     3.8917     5.6147     3.1671 
   H  53    6.5469     1.4155     5.9534     3.1022     4.8210     2.4267 
   H  54    2.1829     6.2098     6.5339     4.6148     3.1671     6.1381 
   H  55    1.4156     5.6266     5.7470     3.9716     2.4267     5.4215 
   H  56    1.4155     6.5469     4.6716     4.8210     3.1022     5.7556 
   H  57    2.1829     7.3422     5.2294     5.6148     3.8918     6.5415 
   H  58    6.6018     6.1648     2.2900     5.8193     5.9770     4.4726 
   H  59    6.3837     2.7346     4.2806     3.5453     4.8642     1.8768 
   H  60    7.2397     4.3748     4.0814     4.9224     5.9431     3.1915 
   H  61    6.2097     7.3421     2.1943     6.5414     6.1380     5.6147 
   H  62    5.6266     6.5470     1.4332     5.7557     5.4216     4.8211 
   H  63    2.9083     8.1044     6.1023     6.3723     4.6403     7.3846 
   H  64    3.2380     8.3705     6.8429     6.6486     4.9340     7.8143 
   H  65    2.5121     7.5558     6.4446     5.8449     4.1518     7.0878 
   H  66    2.5121     7.3846     6.6400     5.6972     4.0478     7.0273 
   H  67    3.2380     7.8144     7.4716     6.1810     4.6201     7.6200 
   H  68    2.9083     7.0878     7.2581     5.5055     4.0478     7.0274 
   H  69    7.5557     2.5120     7.6458     4.1517     5.8448     4.0478 
   H  70    8.3705     3.2380     8.1660     4.9340     6.6486     4.6201 
   H  71    8.1043     2.9082     7.5040     4.6402     6.3722     4.0478 
   H  72    7.0878     2.9083     8.1613     4.0478     5.5055     4.6403 
   H  73    7.8144     3.2380     8.5255     4.6201     6.1810     4.9341 
   H  74    7.3846     2.5121     7.7565     4.0478     5.6972     4.1517 
   H  75    7.3846     7.5557     3.0634     7.0878     7.0274     5.8449 
   H  76    7.8144     8.3704     3.6200     7.8144     7.6200     6.6486 
   H  77    7.0878     8.1043     3.0634     7.3846     7.0274     6.3722 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.6231     0.0000 
   C  21    4.0000     2.9654     0.0000 
   C  22    2.0000     4.5812     3.4641     0.0000 
   C  23    4.3590     1.6881     1.7321     4.5826     0.0000 
   C  24    1.0000     4.5978     4.5826     1.7320     5.1962     0.0000 
   C  25    4.6264     2.0693     5.0347     6.1271     3.6326     5.6113 
   C  26    6.0000     4.3160     2.0000     5.2915     2.6457     6.5575 
   C  27    6.2450     3.5613     2.6458     6.0828     2.0000     7.0000 
   C  28    3.4641     6.5586     5.2915     2.0000     6.5575     2.6457 
   C  29    2.9999     6.5702     6.0827     2.6457     7.0000     2.0000 
   C  30    4.6402     1.0416     3.6024     5.6079     1.9804     5.6239 
   C  31    5.0693     1.8001     4.6163     6.3072     3.0216     6.0693 
   C  32    4.5826     4.4034     7.0000     6.5574     6.0828     5.2915 
   C  33    4.0000     7.5619     6.9282     3.4641     7.9373     3.0000 
   C  34    4.3589     7.5517     6.2449     2.9999     7.5498     3.4641 
   C  35    7.2111     4.5387     3.4641     6.9282     2.9999     7.9372 
   C  36    7.0000     5.1521     3.0000     6.2450     3.4641     7.5498 
   C  37    5.5678     5.2402     7.9372     7.5498     6.9282     6.2450 
   H  38    1.2347     3.1710     4.4726     3.2069     4.3434     2.0699 
   H  39    2.8292     3.6616     5.7415     4.8212     5.1928     3.5191 
   H  40    2.7431     3.1225     1.4157     2.0699     2.6200     3.2070 
   H  41    2.2901     3.4737     2.0698     1.4158     3.2070     2.6200 
   H  42    3.5191     0.3464     2.6200     4.3433     1.4158     4.4726 
   H  43    0.6200     3.5091     4.3433     2.6200     4.4727     1.4158 
   H  44    3.5020     0.6199     2.3455     4.2006     1.1955     4.4323 
   H  45    4.3433     3.5854     0.6200     3.5191     2.2901     4.8212 
   H  46    2.6200     5.0049     3.5191     0.6200     4.8213     2.2901 
   H  47    4.8708     1.7959     2.2901     5.1928     0.6200     5.7415 
   H  48    1.4157     5.0295     5.1927     2.2900     5.7415     0.6200 
   H  49    5.0498     2.6893     5.6546     6.6422     4.2397     6.0159 
   H  50    5.4216     4.0097     1.4332     4.6716     2.4060     5.9534 
   H  51    6.1381     4.7864     2.1943     5.2293     3.1512     6.6126 
   H  52    6.5415     3.5741     3.1512     6.5338     2.1943     7.3455 
   H  53    5.7557     2.9458     2.4060     5.7470     1.4332     6.5508 
   H  54    3.8917     6.7679     5.2293     2.1943     6.6127     3.1512 
   H  55    3.1022     6.0138     4.6715     1.4331     5.9534     2.4060 
   H  56    2.4267     6.0296     5.7469     2.4059     6.5508     1.4332 
   H  57    3.1671     6.7871     6.5338     3.1512     7.3456     2.1944 
   H  58    4.8708     3.5613     6.4222     6.7056     5.2330     5.7415 
   H  59    5.0701     1.4559     3.4915     5.8629     1.7730     6.0347 
   H  60    5.6893     2.3594     5.0515     6.9065     3.3871     6.6893 
   H  61    4.6147     4.8726     7.3454     6.6125     6.5338     5.2293 
   H  62    3.9716     4.0951     6.5507     5.9534     5.7470     4.6716 
   H  63    4.0478     7.6613     7.2581     3.8121     8.1613     3.0634 
   H  64    4.6200     8.1777     7.4715     4.0130     8.5255     3.6200 
   H  65    4.0478     7.5125     6.6400     3.1995     7.7566     3.0635 
   H  66    4.1517     7.5096     6.4445     3.0633     7.6458     3.1995 
   H  67    4.9340     8.1684     6.8428     3.6200     8.1661     4.0130 
   H  68    4.6403     7.6441     6.1021     3.0634     7.5041     3.8121 
   H  69    7.0878     4.6945     3.1995     6.6400     3.0634     7.7565 
   H  70    7.8144     5.1491     4.0131     7.4716     3.6200     8.5255 
   H  71    7.3846     4.4643     3.8121     7.2581     3.0633     8.1612 
   H  72    7.0275     5.4892     3.0635     6.1022     3.8121     7.5041 
   H  73    7.6201     5.6972     3.6201     6.8429     4.0130     8.1661 
   H  74    7.0274     4.8711     3.0634     6.4446     3.1995     7.6458 
   H  75    5.6972     4.9586     7.7564     7.6458     6.6399     6.4446 
   H  76    6.1810     5.7851     8.5255     8.1661     7.4716     6.8428 
   H  77    5.5055     5.5767     8.1612     7.5040     7.2581     6.1022 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.2706     0.0000 
   C  27    5.2123     1.7320     0.0000 
   C  28    7.9817     6.9282     7.9372     0.0000 
   C  29    7.5929     7.9372     8.6602     1.7320     0.0000 
   C  30    1.8000     4.5497     3.4125     7.5922     7.6040     0.0000 
   C  31    1.0416     5.5782     4.3516     8.2497     8.0692     1.0416 
   C  32    3.0072     8.6602     7.9372     7.9373     6.9282     4.6476 
   C  33    8.5870     8.7178     9.5394     2.0000     1.0001     8.5976 
   C  34    8.9325     7.8102     8.8881     1.0000     2.0000     8.5871 
   C  35    6.0954     2.0000     1.0000     8.7177     9.5393     4.3019 
   C  36    7.0219     1.0000     2.0000     7.8102     8.8881     5.2499 
   C  37    3.6020     9.5394     8.7178     8.8882     7.8102     5.3518 
   H  38    3.6616     6.4222     6.3328     4.6695     3.9754     4.0793 
   H  39    3.1710     7.5792     7.1725     6.1648     5.2100     4.2811 
   H  40    5.0515     3.3533     4.0130     3.9755     4.6695     4.0348 
   H  41    5.2758     3.9755     4.6695     3.3533     4.0130     4.4485 
   H  42    2.4148     4.0131     3.3533     6.3328     6.4221     1.2691 
   H  43    4.2456     6.3328     6.4222     4.0130     3.3532     4.4812 
   H  44    2.6892     3.7577     3.1699     6.1974     6.3567     1.4558 
   H  45    5.6547     1.7733     2.8292     5.2100     6.1647     4.2043 
   H  46    6.6460     5.2101     6.1648     1.7732     2.8291     6.0122 
   H  47    3.5055     2.8292     1.7732     7.1725     7.5792     1.7338 
   H  48    5.8617     7.1725     7.5792     2.8292     1.7732     6.0364 
   H  49    0.6200     6.8711     5.7630     8.4558     7.9732     2.3593 
   H  50    6.0270     0.6200     2.0296     6.3185     7.3173     4.3756 
   H  51    6.7833     0.6200     2.3451     6.7413     7.8629     5.0956 
   H  52    5.0293     2.3450     0.6199     8.4274     9.0711     3.2444 
   H  53    4.6040     2.0295     0.6199     7.6548     8.2753     2.8059 
   H  54    8.3011     6.7414     7.8630     0.6200     2.3451     7.7875 
   H  55    7.5109     6.3185     7.3173     0.6200     2.0296     7.0410 
   H  56    6.9911     7.6548     8.2753     2.0295     0.6199     7.0569 
   H  57    7.6540     8.4275     9.0712     2.3451     0.6200     7.8072 
   H  58    1.7671     7.8743     6.9386     8.3333     7.5792     3.5421 
   H  59    2.3593     4.1753     2.8959     7.8612     7.9902     0.6201 
   H  60    1.4558     5.8388     4.4774     8.8576     8.6893     1.4559 
   H  61    3.5986     9.0712     8.4274     7.8629     6.7413     5.1911 
   H  62    2.9722     8.2754     7.6549     7.3173     6.3185     4.4680 
   H  63    8.5456     9.1010     9.8364     2.5558     1.1767     8.6857 
   H  64    9.2039     9.2230    10.0957     2.3716     1.6200     9.2143 
   H  65    8.6726     8.3631     9.2745     1.4956     1.1767     8.5537 
   H  66    8.7712     8.1043     9.0887     1.1766     1.4956     8.5506 
   H  67    9.5272     8.3705     9.4829     1.6200     2.3716     9.2045 
   H  68    9.1333     7.5557     8.7271     1.1766     2.5559     8.6679 
   H  69    6.3887     1.4955     1.1766     8.3630     9.2744     4.5890 
   H  70    6.6596     2.3716     1.6200     9.2230    10.0957     4.8750 
   H  71    5.8534     2.5557     1.1766     9.1009     9.8363     4.0894 
   H  72    7.4240     1.1766     2.5559     7.5557     8.7271     5.6800 
   H  73    7.5168     1.6200     2.3716     8.3705     9.4829     5.7289 
   H  74    6.6534     1.1766     1.4956     8.1043     9.0887     4.8612 
   H  75    3.1784     9.2744     8.3631     9.0888     8.1043     4.9645 
   H  76    4.0516    10.0957     9.2230     9.4829     8.3704     5.8320 
   H  77    4.0761     9.8363     9.1009     8.7271     7.5557     5.7798 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    4.0487     0.0000 
   C  33    9.0693     7.8103     0.0000 
   C  34    9.2301     8.7178     1.7321     0.0000 
   C  35    5.1806     8.8881    10.3923     9.6436     0.0000 
   C  36    6.2465     9.5394     9.6437     8.6602     1.7320     0.0000 
   C  37    4.6207     1.0000     8.6603     9.6437     9.6436    10.3923 
   H  38    4.2811     3.3533     4.9563     5.5285     7.3297     7.4071 
   H  39    4.0793     1.7733     6.1257     6.9559     8.1660     8.5255 
   H  40    4.9211     6.4222     5.5286     4.9562     4.8707     4.3433 
   H  41    5.2656     6.3328     4.8708     4.3433     5.5285     4.9562 
   H  42    2.1179     4.6695     7.4070     7.3296     4.3433     4.8708 
   H  43    4.7913     3.9755     4.3433     4.8707     7.4070     7.3297 
   H  44    2.3593     4.9111     7.3341     7.1964     4.1662     4.6292 
   H  45    5.2250     7.5792     6.9559     6.1256     3.5191     2.7431 
   H  46    6.7654     7.1725     3.5191     2.7430     6.9559     6.1257 
   H  47    2.7511     6.1647     8.5255     8.1660     2.7430     3.5191 
   H  48    6.4031     5.2100     2.7431     3.5191     8.5255     8.1660 
   H  49    1.4558     2.7519     8.9590     9.3910     6.6205     7.6047 
   H  50    5.4164     8.2754     8.0990     7.2093     2.5068     1.5967 
   H  51    6.1315     9.0712     8.5952     7.5825     2.5068     1.0813 
   H  52    4.1022     7.8630     9.9726     9.3907     1.0812     2.5068 
   H  53    3.7650     7.3174     9.1797     8.6244     1.5967     2.5068 
   H  54    8.5015     8.4274     2.5068     1.0812     8.5952     7.5826 
   H  55    7.7310     7.6549     2.5069     1.5967     8.0989     7.2093 
   H  56    7.4901     6.3186     1.5968     2.5068     9.1796     8.6244 
   H  57    8.2009     6.7415     1.0812     2.5068     9.9726     9.3908 
   H  58    2.7811     1.4157     8.5255     9.2024     7.8437     8.6824 
   H  59    1.4559     5.2588     8.9754     8.8607     3.7427     4.8016 
   H  60    0.6201     4.3962     9.6893     9.8405     5.2282     6.4326 
   H  61    4.6385     0.6200     7.5826     8.5951     9.3907     9.9725 
   H  62    3.9961     0.6200     7.2093     8.0990     8.6245     9.1797 
   H  63    9.0916     7.5558     0.6200     2.3521    10.7158    10.0450 
   H  64    9.6892     8.3705     0.6200     1.8397    10.9336    10.1333 
   H  65    9.0894     8.1044     0.6201     1.1120    10.0966     9.2665 
   H  66    9.1352     8.3631     1.1121     0.6200     9.8832     8.9863 
   H  67    9.8401     9.2231     1.8397     0.6201    10.2247     9.2024 
   H  68    9.3653     9.1010     2.3521     0.6201     9.4386     8.3674 
   H  69    5.5236     9.0888    10.0966     9.2664     0.6201     1.1120 
   H  70    5.7222     9.4828    10.9337    10.1333     0.6201     1.8397 
   H  71    4.8926     8.7271    10.7158    10.0449     0.6200     2.3520 
   H  72    6.6961     9.8364     9.4387     8.3674     2.3521     0.6201 
   H  73    6.7025    10.0958    10.2248     9.2024     1.8397     0.6201 
   H  74    5.8284     9.2744     9.8833     8.9863     1.1121     0.6200 
   H  75    4.1660     1.1766     8.9863     9.8833     9.2664    10.0966 
   H  76    5.0427     1.6200     9.2024    10.2247    10.1333    10.9336 
   H  77    5.1103     1.1766     8.3675     9.4387    10.0449    10.7157 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    4.3433     0.0000 
   H  39    2.7431     1.6200     0.0000 
   H  40    7.4070     3.4641     4.9340     0.0000 
   H  41    7.3297     3.1864     4.7432     0.6582     0.0000 
   H  42    5.5285     3.1864     3.8242     2.8059     3.1864     0.0000 
   H  43    4.9563     0.6582     2.2146     3.1864     2.8059     3.4641 
   H  44    5.7817     3.2669     4.0042     2.5832     2.9967     0.2754 
   H  45    8.5255     4.9340     6.2700     1.6199     2.2146     3.2400 
   H  46    8.1661     3.8242     5.4400     2.2146     1.6200     4.7432 
   H  47    6.9559     4.7432     5.4400     3.2400     3.8242     1.6200 
   H  48    6.1257     2.2145     3.4641     3.8242     3.2400     4.9339 
   H  49    3.2037     4.0042     3.2669     5.6470     5.8477     3.0347 
   H  50    9.1797     5.8978     7.1158     2.7467     3.3616     3.6871 
   H  51    9.9725     6.6668     7.9079     3.4184     3.9958     4.4690 
   H  52    8.5951     6.5194     7.2322     4.4690     5.1182     3.4185 
   H  53    8.0990     5.7762     6.5701     3.6870     4.3324     2.7467 
   H  54    9.3908     5.1183     6.6547     3.9959     3.4185     6.5194 
   H  55    8.6245     4.3324     5.8840     3.3616     2.7467     5.7761 
   H  56    7.2094     3.3616     4.5937     4.3324     3.6870     5.8977 
   H  57    7.5827     3.9959     5.0762     5.1183     4.4691     6.6669 
   H  58    1.8396     3.6739     2.4522     6.1235     6.1810     3.8787 
   H  59    5.9431     4.6049     4.8891     4.1371     4.6185     1.5683 
   H  60    4.8642     4.8891     4.6049     5.4598     5.8330     2.6565 
   H  61    1.0813     3.4184     1.7991     6.6668     6.5194     5.1182 
   H  62    1.5967     2.7467     1.1541     5.8977     5.7762     4.3324 
   H  63    8.3676     4.8862     5.9242     5.8456     5.1887     7.5320 
   H  64    9.2024     5.5677     6.7055     6.0828     5.4271     8.0195 
   H  65    8.9864     5.1013     6.3815     5.2657     4.6147     7.3326 
   H  66    9.2665     5.2656     6.6187     5.1012     4.4626     7.3104 
   H  67   10.1334     6.0828     7.4716     5.5678     4.9592     7.9481 
   H  68   10.0450     5.8456     7.3301     4.8862     4.3108     7.4010 
   H  69    9.8833     7.3105     8.2549     4.6146     5.2656     4.4626 
   H  70   10.2247     7.9482     8.7828     5.4271     6.0828     4.9592 
   H  71    9.4387     7.4010     8.1237     5.1886     5.8455     4.3108 
   H  72   10.7158     7.5320     8.7345     4.3108     4.8862     5.1887 
   H  73   10.9336     8.0196     9.1180     4.9592     5.5678     5.4271 
   H  74   10.0966     7.3326     8.3575     4.4626     5.1012     4.6147 
   H  75    0.6200     4.4626     2.9283     7.3326     7.3105     5.2656 
   H  76    0.6200     4.9592     3.3533     8.0195     7.9482     6.0827 
   H  77    0.6200     4.3108     2.6913     7.5320     7.4010     5.8455 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.4957     0.0000 
   H  45    4.7432     2.9655     0.0000 
   H  46    3.2400     4.5758     3.4641     0.0000 
   H  47    4.9340     1.4823     2.8059     5.4400     0.0000 
   H  48    1.6199     4.9170     5.4399     2.8059     6.2700     0.0000 
   H  49    4.6210     3.3092     6.2746     7.1774     4.0855     6.2186 
   H  50    5.7762     3.4198     1.1541     4.5937     2.7170     6.5700 
   H  51    6.5194     4.2044     1.7992     5.0762     3.3946     7.2321 
   H  52    6.6669     3.2762     3.3946     6.6546     1.7992     7.9078 
   H  53    5.8978     2.5740     2.7170     5.8840     1.1541     7.1158 
   H  54    4.4690     6.3622     5.0762     1.7992     7.2322     3.3946 
   H  55    3.6871     5.6304     4.5936     1.1540     6.5700     2.7170 
   H  56    2.7467     5.8473     5.8839     2.7169     7.1158     1.1541 
   H  57    3.4185     6.6248     6.6546     3.3946     7.9079     1.7992 
   H  58    4.3318     4.1469     7.0323     7.2920     5.1962     5.8080 
   H  59    4.9641     1.6658     4.0623     6.2198     1.3587     6.4805 
   H  60    5.4074     2.8788     5.6475     7.3537     3.0236     7.0209 
   H  61    3.9958     5.3475     7.9078     7.2321     6.6546     5.0761 
   H  62    3.3616     4.5578     7.1158     6.5700     5.8840     4.5936 
   H  63    4.3108     7.4809     7.3301     3.9474     8.7345     2.6914 
   H  64    4.9591     7.9429     7.4715     4.0130     9.1180     3.3533 
   H  65    4.4626     7.2377     6.6187     3.1552     8.3575     2.9283 
   H  66    4.6147     7.1983     6.3813     2.9282     8.2548     3.1552 
   H  67    5.4271     7.8160     6.7055     3.3533     8.7828     4.0131 
   H  68    5.1887     7.2479     5.9241     2.6913     8.1237     3.9475 
   H  69    7.3326     4.2574     3.1552     6.6187     2.9283     8.3574 
   H  70    8.0196     4.7848     4.0131     7.4716     3.3533     9.1180 
   H  71    7.5320     4.1663     3.9474     7.3301     2.6913     8.7344 
   H  72    7.4010     4.9342     2.6913     5.9242     3.9475     8.1237 
   H  73    7.9482     5.1929     3.3533     6.7056     4.0131     8.7828 
   H  74    7.3105     4.3912     2.9283     6.3814     3.1552     8.2548 
   H  75    5.1013     5.5286     8.3574     8.2549     6.6187     6.3814 
   H  76    5.5678     6.3407     9.1180     8.7828     7.4716     6.7056 
   H  77    4.8862     6.0877     8.7344     8.1237     7.3301     5.9241 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.6389     0.0000 
   H  51    7.3909     0.7970     0.0000 
   H  52    5.5457     2.6463     2.9532     0.0000 
   H  53    5.1621     2.1562     2.6463     0.7970     0.0000 
   H  54    8.7992     6.1445     6.5041     8.3805     7.6254     0.0000 
   H  55    8.0051     5.7070     6.1444     7.8087     7.0374     0.7970 
   H  56    7.3629     7.0374     7.6253     8.6602     7.8632     2.6462 
   H  57    7.9943     7.8087     8.3805     9.4573     8.6603     2.9532 
   H  58    1.3813     7.5658     8.3466     6.7848     6.3235     8.7550 
   H  59    2.8788     4.0744     4.7500     2.6715     2.3105     8.0133 
   H  60    1.6658     5.7359     6.4157     4.1491     3.9264     9.1001 
   H  61    3.3671     8.6602     9.4572     8.3804     7.8087     8.3804 
   H  62    2.8431     7.8633     8.6602     7.6254     7.0374     7.8087 
   H  63    8.8817     8.4810     9.0110    10.2442     9.4480     3.0941 
   H  64    9.5716     8.6063     9.0748    10.5403     9.7497     2.7883 
   H  65    9.0781     7.7479     8.2051     9.7329     8.9465     1.9400 
   H  66    9.2013     7.4939     7.9164     9.5670     8.7881     1.5200 
   H  67    9.9771     7.7749     8.1223     9.9917     9.2289     1.6309 
   H  68    9.6170     6.9682     7.2863     9.2526     8.5030     0.8924 
   H  69    6.9393     2.0634     1.9400     1.5201     1.7880     8.2051 
   H  70    7.1707     2.9379     2.7884     1.6309     2.2128     9.0749 
   H  71    6.3465     3.0132     3.0941     0.8924     1.6343     9.0110 
   H  72    8.0188     1.6343     0.8924     3.0941     3.0132     7.2864 
   H  73    8.0882     2.2128     1.6310     2.7883     2.9378     8.1224 
   H  74    7.2201     1.7880     1.5201     1.9400     2.0634     7.9165 
   H  75    2.7204     8.9465     9.7329     8.2051     7.7479     9.5671 
   H  76    3.5967     9.7498    10.5403     9.0748     8.6064     9.9917 
   H  77    3.7276     9.4479    10.2441     9.0110     8.4810     9.2527 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.1562     0.0000 
   H  57    2.6464     0.7971     0.0000 
   H  58    7.9605     6.9592     7.4960     0.0000 
   H  59    7.2901     7.4626     8.2279     4.1206     0.0000 
   H  60    8.3334     8.1098     8.8191     3.0469     1.6658     0.0000 
   H  61    7.6253     6.1445     6.5041     2.0354     5.8073     5.0037 
   H  62    7.0374     5.7071     6.1445     1.6620     5.0874     4.4152 
   H  63    3.0133     1.6344     0.8924     8.3575     9.0965     9.7100 
   H  64    2.9379     2.2128     1.6309     9.1180     9.5876    10.3093 
   H  65    2.0635     1.7880     1.5201     8.7345     8.8958     9.7083 
   H  66    1.7880     2.0634     1.9400     8.9274     8.8631     9.7514 
   H  67    2.2128     2.9378     2.7883     9.7539     9.4804    10.4516 
   H  68    1.6343     3.0132     3.0941     9.5099     8.9016     9.9675 
   H  69    7.7478     8.9464     9.7329     8.1115     4.0691     5.6278 
   H  70    8.6063     9.7497    10.5404     8.4158     4.3009     5.7321 
   H  71    8.4809     9.4479    10.2442     7.6172     3.4968     4.8750 
   H  72    6.9682     8.5030     9.2527     9.0446     5.2680     6.9185 
   H  73    7.7749     9.2289     9.9917     9.2024     5.2483     6.8485 
   H  74    7.4939     8.7881     9.5671     8.3507     4.3735     5.9718 
   H  75    8.7881     7.4940     7.9165     1.4244     5.5373     4.3590 
   H  76    9.2289     7.7750     8.1224     2.2900     6.4092     5.2299 
   H  77    8.5031     6.9683     7.2864     2.3470     6.3835     5.3934 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7970     0.0000 
   H  63    7.2864     6.9683     0.0000 
   H  64    8.1223     7.7749     0.8768     0.0000 
   H  65    7.9165     7.4941     1.2400     0.8768     0.0000 
   H  66    8.2051     7.7478     1.7321     1.2733     0.4921     0.0000 
   H  67    9.0748     8.6063     2.4324     1.7320     1.2731     0.8768 
   H  68    9.0110     8.4810     2.9721     2.4325     1.7321     1.2400 
   H  69    9.5671     8.7881    10.4476    10.6216     9.7723     9.5357 
   H  70    9.9916     9.2289    11.2712    11.4662    10.6217    10.3937 
   H  71    9.2526     8.5030    11.0123    11.2711    10.4476    10.2565 
   H  72   10.2442     9.4480     9.8679     9.9049     9.0317     8.7265 
   H  73   10.5403     9.7498    10.6355    10.7058     9.8360     9.5448 
   H  74    9.7329     8.9465    10.2566    10.3937     9.5358     9.2802 
   H  75    1.5201     1.7880     8.7267     9.5449     9.2803     9.5358 
   H  76    1.6310     2.2128     8.8902     9.7341     9.5449     9.8360 
   H  77    0.8924     1.6343     8.0403     8.8901     8.7267     9.0317 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8769     0.0000 
   H  69    9.8359     9.0316     0.0000 
   H  70   10.7058     9.9049     0.8769     0.0000 
   H  71   10.6354     9.8678     1.2400     0.8768     0.0000 
   H  72    8.8901     8.0402     1.7320     2.4325     2.9721     0.0000 
   H  73    9.7342     8.8901     1.2731     1.7320     2.4323     0.8769 
   H  74    9.5448     8.7265     0.4920     1.2733     1.7320     1.2400 
   H  75   10.3938    10.2566     9.5358     9.8359     9.0317    10.4477 
   H  76   10.7058    10.6355    10.3938    10.7057     9.9049    11.2711 
   H  77    9.9049     9.8679    10.2566    10.6354     9.8678    11.0123 

              H  73      H  74      H  75      H  76      H  77
              -------------------------------------------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 
   H  75   10.6217     9.7723     0.0000 
   H  76   11.4662    10.6217     0.8768     0.0000 
   H  77   11.2711    10.4476     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1    0.0000000000
   N   2   -0.3304104172
   N   3   -0.3304104172
   N   4   -0.2411283266
   C   5   -0.0030095319
   C   6   -0.0086364033
   C   7   -0.0038771551
   C   8   -0.0166260786
   C   9   -0.0166260786
   C  10    0.0534113758
   C  11    0.2087208256
   C  12   -0.0471948527
   C  13    0.0296954853
   C  14    0.0296954853
   C  15    0.0104305971
   C  16   -0.0522474332
   C  17   -0.0522474332
   C  18   -0.0522474332
   C  19   -0.0522474332
   C  20   -0.0532377109
   C  21   -0.0400860954
   C  22   -0.0400860954
   C  23   -0.0400860954
   C  24   -0.0400860954
   C  25   -0.0477384838
   C  26    0.0093409984
   C  27    0.0093409984
   C  28    0.0093409984
   C  29    0.0093409984
   C  30   -0.0611431728
   C  31   -0.0609583146
   C  32    0.1408207068
   C  33   -0.0493734624
   C  34   -0.0493734624
   C  35   -0.0493734624
   C  36   -0.0493734624
   C  37   -0.0054801183
   H  38    0.0625874979
   H  39    0.0683436938
   H  40    0.0624193604
   H  41    0.0624193604
   H  42    0.0624193604
   H  43    0.0624193604
   H  44    0.0623825674
   H  45    0.0636183903
   H  46    0.0636183903
   H  47    0.0636183903
   H  48    0.0636183903
   H  49    0.0625715787
   H  50    0.0460874225
   H  51    0.0460874225
   H  52    0.0460874225
   H  53    0.0460874225
   H  54    0.0460874225
   H  55    0.0460874225
   H  56    0.0460874225
   H  57    0.0460874225
   H  58    0.4455696379
   H  59    0.0617765355
   H  60    0.0617789021
   H  61    0.1022100147
   H  62    0.1022100147
   H  63    0.0244774088
   H  64    0.0244774088
   H  65    0.0244774088
   H  66    0.0244774088
   H  67    0.0244774088
   H  68    0.0244774088
   H  69    0.0244774088
   H  70    0.0244774088
   H  71    0.0244774088
   H  72    0.0244774088
   H  73    0.0244774088
   H  74    0.0244774088
   H  75    0.0290522747
   H  76    0.0290522747
   H  77    0.0290522747


BOND ANGLES
  14    2   26  Car  Npl   C3    120.001
  14    2   27  Car  Npl   C3    119.999
  26    2   27   C3  Npl   C3    120.001
  13    3   28  Car  Npl   C3    120.001
  13    3   29  Car  Npl   C3    119.999
  28    3   29   C3  Npl   C3    120.001
  11    4   32   C2   N2   C3    120.001
  11    4   58   C2   N2   HC    120.002
  32    4   58   C3   N2   HC    119.998
   6    5    8   C2   C2  Car    120.001
   6    5    9   C2   C2  Car    120.001
   8    5    9  Car   C2  Car    119.999
   5    6    7   C2   C2  Car    120.001
   5    6   12   C2   C2   C2    120.001
   7    6   12  Car   C2   C2    119.999
   6    7   10   C2  Car  Car    120.001
   6    7   20   C2  Car  Car    119.116
  10    7   20  Car  Car  Car    120.884
   5    8   17   C2  Car  Car    120.001
   5    8   19   C2  Car  Car    120.001
  17    8   19  Car  Car  Car    119.998
   5    9   16   C2  Car  Car    120.001
   5    9   18   C2  Car  Car    119.999
  16    9   18  Car  Car  Car    120.001
   7   10   11  Car  Car   C2    120.001
   7   10   25  Car  Car  Car    120.879
  11   10   25   C2  Car  Car    119.120
   4   11   10   N2   C2  Car    120.001
   4   11   15   N2   C2   C2    120.001
  10   11   15  Car   C2   C2    119.999
   6   12   15   C2   C2   C2    120.001
   6   12   38   C2   C2   HC    120.002
  15   12   38   C2   C2   HC    119.997
   3   13   22  Npl  Car  Car    119.999
   3   13   24  Npl  Car  Car    120.001
  22   13   24  Car  Car  Car    120.001
   2   14   21  Npl  Car  Car    120.001
   2   14   23  Npl  Car  Car    120.001
  21   14   23  Car  Car  Car    119.998
  11   15   12   C2   C2   C2    120.001
  11   15   39   C2   C2   HC    120.002
  12   15   39   C2   C2   HC    119.997
   9   16   21  Car  Car  Car    120.001
   9   16   40  Car  Car   HC    120.002
  21   16   40  Car  Car   HC    119.998
   8   17   22  Car  Car  Car    119.998
   8   17   41  Car  Car   HC    120.002
  22   17   41  Car  Car   HC    120.000
   9   18   23  Car  Car  Car    120.001
   9   18   42  Car  Car   HC    120.001
  23   18   42  Car  Car   HC    119.998
   8   19   24  Car  Car  Car    120.001
   8   19   43  Car  Car   HC    119.998
  24   19   43  Car  Car   HC    120.001
   7   20   30  Car  Car  Car    119.554
   7   20   44  Car  Car   HC    120.218
  30   20   44  Car  Car   HC    120.228
  14   21   16  Car  Car  Car    120.001
  14   21   45  Car  Car   HC    119.998
  16   21   45  Car  Car   HC    120.001
  13   22   17  Car  Car  Car    120.001
  13   22   46  Car  Car   HC    120.001
  17   22   46  Car  Car   HC    119.998
  14   23   18  Car  Car  Car    119.998
  14   23   47  Car  Car   HC    120.002
  18   23   47  Car  Car   HC    120.000
  13   24   19  Car  Car  Car    120.001
  13   24   48  Car  Car   HC    120.002
  19   24   48  Car  Car   HC    119.998
  10   25   31  Car  Car  Car    119.563
  10   25   49  Car  Car   HC    120.214
  31   25   49  Car  Car   HC    120.223
   2   26   36  Npl   C3   C3    120.001
   2   26   50  Npl   C3   HC     80.006
   2   26   51  Npl   C3   HC    159.996
  36   26   50   C3   C3   HC    159.993
  36   26   51   C3   C3   HC     80.004
  50   26   51   HC   C3   HC     79.990
   2   27   35  Npl   C3   C3    119.999
   2   27   52  Npl   C3   HC    160.002
   2   27   53  Npl   C3   HC     80.000
  35   27   52   C3   C3   HC     80.000
  35   27   53   C3   C3   HC    160.002
  52   27   53   HC   C3   HC     80.002
   3   28   34  Npl   C3   C3    120.001
   3   28   54  Npl   C3   HC    160.004
   3   28   55  Npl   C3   HC     80.006
  34   28   54   C3   C3   HC     79.995
  34   28   55   C3   C3   HC    159.993
  54   28   55   HC   C3   HC     79.998
   3   29   33  Npl   C3   C3    120.001
   3   29   56  Npl   C3   HC     80.000
   3   29   57  Npl   C3   HC    160.009
  33   29   56   C3   C3   HC    159.999
  33   29   57   C3   C3   HC     79.990
  56   29   57   HC   C3   HC     80.009
  20   30   31  Car  Car  Car    119.563
  20   30   59  Car  Car   HC    120.217
  31   30   59  Car  Car   HC    120.221
  25   31   30  Car  Car  Car    119.558
  25   31   60  Car  Car   HC    120.222
  30   31   60  Car  Car   HC    120.221
   4   32   37   N2   C3   C3    120.001
   4   32   61   N2   C3   HC    159.993
   4   32   62   N2   C3   HC     80.004
  37   32   61   C3   C3   HC     80.006
  37   32   62   C3   C3   HC    159.996
  61   32   62   HC   C3   HC     79.990
  29   33   63   C3   C3   HC     90.004
  29   33   64   C3   C3   HC    179.974
  29   33   65   C3   C3   HC     90.001
  63   33   64   HC   C3   HC     90.000
  63   33   65   HC   C3   HC    179.974
  64   33   65   HC   C3   HC     89.995
  28   34   66   C3   C3   HC     90.001
  28   34   67   C3   C3   HC    179.974
  28   34   68   C3   C3   HC     90.004
  66   34   67   HC   C3   HC     89.995
  66   34   68   HC   C3   HC    179.974
  67   34   68   HC   C3   HC     90.000
  27   35   69   C3   C3   HC     90.004
  27   35   70   C3   C3   HC    179.974
  27   35   71   C3   C3   HC     90.001
  69   35   70   HC   C3   HC     90.000
  69   35   71   HC   C3   HC    179.974
  70   35   71   HC   C3   HC     89.995
  26   36   72   C3   C3   HC     90.004
  26   36   73   C3   C3   HC    179.974
  26   36   74   C3   C3   HC     90.001
  72   36   73   HC   C3   HC     90.000
  72   36   74   HC   C3   HC    179.974
  73   36   74   HC   C3   HC     89.995
  32   37   75   C3   C3   HC     90.000
  32   37   76   C3   C3   HC    179.974
  32   37   77   C3   C3   HC     90.000
  75   37   76   HC   C3   HC     90.000
  75   37   77   HC   C3   HC    179.974
  76   37   77   HC   C3   HC     90.000


TORSION ANGLES
  26    2   14   21      0.026
  26    2   14   23    179.974
  27    2   14   21    179.974
  27    2   14   23      0.026
  14    2   26   36    179.974
  14    2   26   50      0.026
  14    2   26   51      0.026
  27    2   26   36      0.026
  27    2   26   50    179.974
  27    2   26   51    179.974
  14    2   27   35    179.974
  14    2   27   52      0.026
  14    2   27   53      0.026
  26    2   27   35      0.026
  26    2   27   52    179.974
  26    2   27   53    179.974
  28    3   13   22      0.026
  28    3   13   24    179.974
  29    3   13   22    179.974
  29    3   13   24      0.026
  13    3   28   34    179.974
  13    3   28   54      0.026
  13    3   28   55      0.026
  29    3   28   34      0.026
  29    3   28   54    179.974
  29    3   28   55    179.974
  13    3   29   33    179.974
  13    3   29   56      0.026
  13    3   29   57      0.026
  28    3   29   33      0.026
  28    3   29   56    179.974
  28    3   29   57    179.974
  32    4   11   10    179.974
  32    4   11   15      0.026
  58    4   11   10      0.026
  58    4   11   15    179.974
  11    4   32   37    179.974
  11    4   32   61      0.026
  11    4   32   62      0.026
  58    4   32   37      0.026
  58    4   32   61    179.974
  58    4   32   62    179.974
   8    5    6    7    179.974
   8    5    6   12      0.026
   9    5    6    7      0.026
   9    5    6   12    179.974
   6    5    8   17    179.974
   6    5    8   19      0.026
   9    5    8   17      0.026
   9    5    8   19    179.974
   6    5    9   16    179.974
   6    5    9   18      0.026
   8    5    9   16      0.026
   8    5    9   18    179.974
   5    6    7   10    179.974
   5    6    7   20      0.026
  12    6    7   10      0.026
  12    6    7   20    179.974
   5    6   12   15    179.974
   5    6   12   38      0.026
   7    6   12   15      0.026
   7    6   12   38    179.974
   6    7   10   11      0.026
   6    7   10   25    179.974
  20    7   10   11    179.974
  20    7   10   25      0.026
   6    7   20   30    179.974
   6    7   20   44      0.026
  10    7   20   30      0.026
  10    7   20   44    179.974
   5    8   17   22    179.974
   5    8   17   41      0.026
  19    8   17   22      0.026
  19    8   17   41    179.974
   5    8   19   24    179.974
   5    8   19   43      0.026
  17    8   19   24      0.026
  17    8   19   43    179.974
   5    9   16   21    179.974
   5    9   16   40      0.026
  18    9   16   21      0.026
  18    9   16   40    179.974
   5    9   18   23    179.974
   5    9   18   42      0.026
  16    9   18   23      0.026
  16    9   18   42    179.974
   7   10   11    4    179.974
   7   10   11   15      0.026
  25   10   11    4      0.026
  25   10   11   15    179.974
   7   10   25   31      0.026
   7   10   25   49    179.974
  11   10   25   31    179.974
  11   10   25   49      0.026
   4   11   15   12    179.974
   4   11   15   39      0.026
  10   11   15   12      0.026
  10   11   15   39    179.974
   6   12   15   11      0.026
   6   12   15   39    179.974
  38   12   15   11    179.974
  38   12   15   39      0.026
   3   13   22   17    179.974
   3   13   22   46      0.026
  24   13   22   17      0.026
  24   13   22   46    179.974
   3   13   24   19    179.974
   3   13   24   48      0.026
  22   13   24   19      0.026
  22   13   24   48    179.974
   2   14   21   16    179.974
   2   14   21   45      0.026
  23   14   21   16      0.026
  23   14   21   45    179.974
   2   14   23   18    179.974
   2   14   23   47      0.026
  21   14   23   18      0.026
  21   14   23   47    179.974
   9   16   21   14      0.026
   9   16   21   45    179.974
  40   16   21   14    179.974
  40   16   21   45      0.026
   8   17   22   13      0.026
   8   17   22   46    179.974
  41   17   22   13    179.974
  41   17   22   46      0.026
   9   18   23   14      0.026
   9   18   23   47    179.974
  42   18   23   14    179.974
  42   18   23   47      0.026
   8   19   24   13      0.026
   8   19   24   48    179.974
  43   19   24   13    179.974
  43   19   24   48      0.026
   7   20   30   31      0.026
   7   20   30   59    179.974
  44   20   30   31    179.974
  44   20   30   59      0.026
  10   25   31   30      0.026
  10   25   31   60    179.974
  49   25   31   30    179.974
  49   25   31   60      0.026
   2   26   36   72    179.974
   2   26   36   73      0.026
   2   26   36   74      0.026
  50   26   36   72      0.026
  50   26   36   73    179.974
  50   26   36   74    179.974
  51   26   36   72      0.026
  51   26   36   73    179.974
  51   26   36   74    179.974
   2   27   35   69      0.026
   2   27   35   70    179.974
   2   27   35   71    179.974
  52   27   35   69    179.974
  52   27   35   70      0.026
  52   27   35   71      0.026
  53   27   35   69    179.974
  53   27   35   70      0.026
  53   27   35   71      0.026
   3   28   34   66      0.026
   3   28   34   67      0.026
   3   28   34   68    179.974
  54   28   34   66    179.974
  54   28   34   67    179.974
  54   28   34   68      0.026
  55   28   34   66    179.974
  55   28   34   67    179.974
  55   28   34   68      0.026
   3   29   33   63    179.974
   3   29   33   64      0.026
   3   29   33   65      0.026
  56   29   33   63      0.026
  56   29   33   64    179.974
  56   29   33   65    179.974
  57   29   33   63      0.026
  57   29   33   64    179.974
  57   29   33   65    179.974
  20   30   31   25      0.026
  20   30   31   60    179.974
  59   30   31   25    179.974
  59   30   31   60      0.026
   4   32   37   75      0.026
   4   32   37   76    180.000
   4   32   37   77    179.974
  61   32   37   75    179.974
  61   32   37   76    180.000
  61   32   37   77      0.026
  62   32   37   75    179.974
  62   32   37   76    180.000
  62   32   37   77      0.026