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ID: AN-47796
CAS:860-79-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@@H]1CC2([C@H]3C4(C5(C4)[C@@H](CC3)C([C@@H](NC)CC5)(C)C)CC[C@@]2([C@H]1[C@@H](NC)C)C)C	196993
FORMULA: C26H46N2O
MASS: 402.6562
EXACT MASS: 402.3610141
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    8.2992     0.0000 
   N   3    2.0203     8.8474     0.0000 
   C   4    4.4029     4.0692     4.7793     0.0000 
   C   5    5.3356     3.0692     5.7790     1.0001     0.0000 
   C   6    5.2398     3.6701     5.3279     1.0005     1.0005     0.0000 
   C   7    3.6494     4.6528     4.3928     1.0000     1.7321     2.0005 
   C   8    5.6111     2.7151     6.3566     1.7321     1.0000     2.0005 
   C   9    2.6453     5.6815     3.3917     1.7760     2.6903     2.6880 
   C  10    4.4219     4.6633     4.3404     1.0417     1.7604     1.0078 
   C  11    2.6454     6.1384     2.7107     2.0693     3.0693     2.7064 
   C  12    6.1517     2.7151     6.3319     1.7603     1.0416     1.0078 
   C  13    4.0415     4.4272     5.1290     1.7320     2.0000     2.6463 
   C  14    5.0414     3.5302     6.0714     2.0000     1.7321     2.6463 
   C  15    3.6494     5.6902     3.3227     1.8001     2.7088     2.0490 
   C  16    6.6395     1.7701     7.3891     2.6902     1.7760     2.6880 
   C  17    1.8133     6.5165     3.1127     2.7774     3.6298     3.7167 
   C  18    1.8133     7.1525     1.7320     3.0870     4.0853     3.7382 
   C  19    7.1084     1.7702     7.3676     2.7088     1.8001     2.0491 
   C  20    7.3260     0.9999     7.8476     3.0694     2.0693     2.7065 
   C  21    1.0000     7.3559     2.1081     3.4126     4.3595     4.2398 
   C  22    3.0066     5.3978     4.1876     2.0281     2.6802     3.0285 
   C  23    3.0066     6.7013     2.3237     2.7215     3.6822     3.0759 
   C  24    7.4515     1.5548     8.3203     3.6755     2.7759     3.6771 
   C  25    6.5727     2.4407     7.5804     3.1532     2.4254     3.4169 
   C  26    2.2097     7.9107     1.0000     3.8559     4.8504     4.3490 
   C  27    3.2060     7.8296     1.7321     3.9029     4.8471     4.1691 
   C  28    9.0046     1.0001     9.3793     4.6558     3.6784     4.0726 
   C  29    2.9455     9.6280     1.0000     5.5839     6.5753     6.0272 
   H  30    5.0605     4.2339     4.9337     1.2653     1.5972     0.6200 
   H  31    5.8513     3.3383     5.8624     1.5972     1.2653     0.6200 
   H  32    3.1253     5.2442     4.2322     1.8499     2.5022     2.8504 
   H  33    5.9624     2.6904     6.9190     2.5022     1.8499     2.8504 
   H  34    4.7404     4.9150     4.3939     1.6388     2.2141     1.2874 
   H  35    5.0162     4.1403     4.9537     1.1174     1.4463     0.4891 
   H  36    5.7289     3.3351     5.7826     1.4462     1.1173     0.4891 
   H  37    6.5271     2.8871     6.5345     2.2140     1.6387     1.2874 
   H  38    4.1916     4.6086     5.4771     2.3451     2.5069     3.2331 
   H  39    3.4644     5.0464     4.6814     2.0295     2.5069     3.0120 
   H  40    5.6275     3.1638     6.6910     2.5068     2.0295     3.0119 
   H  41    4.9696     3.9544     6.1872     2.5068     2.3451     3.2331 
   H  42    3.4552     6.3000     2.8284     2.4124     3.3289     2.6439 
   H  43    4.1840     5.7117     3.6188     2.0981     2.8771     2.0475 
   H  44    2.3303     6.1407     3.7328     2.6549     3.3915     3.6430 
   H  45    1.5694     6.9648     3.2312     3.3541     4.1623     4.3117 
   H  46    1.2374     7.9577     1.1191     3.9056     4.8985     4.5857 
   H  47    7.2598     2.2272     7.3483     2.8770     2.0980     2.0474 
   H  48    7.7281     1.4610     7.9705     3.3287     2.4123     2.6438 
   H  49    7.5180     0.8754     8.1800     3.4164     2.4330     3.1942 
   H  50    0.9062     7.4503     2.5785     3.6511     4.5405     4.5493 
   H  51    3.5553     4.7917     4.5542     1.5150     2.0727     2.5050 
   H  52    3.3630     5.3095     4.7202     2.3900     2.8555     3.3739 
   H  53    2.4916     6.0067     3.8858     2.5884     3.2923     3.5830 
   H  54    2.4916     7.2008     1.7214     3.1612     4.1490     3.6231 
   H  55    3.3630     7.0987     2.2795     3.2168     4.1386     3.4337 
   H  56    3.5552     6.2235     2.9333     2.3641     3.2668     2.5622 
   H  57    7.1927     2.1119     8.1814     3.6730     2.8620     3.8231 
   H  58    6.6074     2.9516     7.7616     3.5530     2.9289     3.9292 
   H  59    7.8100     0.9391     8.5531     3.8157     2.8502     3.6512 
   H  60    7.9765     1.7255     8.9050     4.2897     3.3958     4.2928 
   H  61    7.1292     2.1728     8.1282     3.6369     2.8383     3.8052 
   H  62    5.9528     2.8675     6.9827     2.6763     2.0840     3.0827 
   H  63    2.6221     8.4063     0.8743     4.3797     5.3638     4.7939 
   H  64    8.5067     0.6200     9.1784     4.4087     3.4179     4.1197 
   H  65    0.6200     8.4477     2.6088     4.6794     5.5651     5.5711 
   H  66    3.3085     8.4496     1.5200     4.5147     5.4644     4.7880 
   H  67    3.8246     7.8434     2.2900     4.0576     4.9477     4.1757 
   H  68    3.2216     7.2098     2.1115     3.2943     4.2307     3.5506 
   H  69    1.5364     8.9828     0.6200     4.9233     5.9195     5.5642 
   H  70    8.5951     1.1767     8.8770     4.2081     3.2610     3.5515 
   H  71    9.4686     1.6200     9.7461     5.0846     4.1332     4.4184 
   H  72    9.4371     1.1766     9.8950     5.1394     4.1468     4.6182 
   H  73    2.8135    10.0116     1.1766     5.9465     6.9453     6.4594 
   H  74    3.5396    10.1313     1.6200     6.1118     7.0949     6.5003 
   H  75    3.1944     9.2700     1.1766     5.2694     6.2450     5.6301 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0417     3.0416     0.0000 
   C  10    1.7761     2.6800     2.0694     0.0000 
   C  11    1.8002     3.6767     1.0416     1.8001     0.0000 
   C  12    2.6799     1.7761     3.5361     2.0137     3.6862     0.0000 
   C  13    1.0000     1.7321     1.7604     2.6903     2.7088     3.0416 
   C  14    1.7320     1.0001     2.6799     3.0416     3.5321     2.6903 
   C  15    2.0694     3.5322     1.8001     1.0416     1.0416     3.0553 
   C  16    3.0415     1.0416     4.0830     3.5361     4.6974     2.0693 
   C  17    1.9018     3.8130     1.0354     3.0904     1.6788     4.5329 
   C  18    2.6620     4.6267     1.6788     2.8061     1.0355     4.7214 
   C  19    3.5322     2.0694     4.4686     3.0553     4.7050     1.0416 
   C  20    3.6767     1.8001     4.6975     3.6862     5.1385     1.8002 
   C  21    2.7053     4.6943     1.6765     3.4302     1.6765     5.1560 
   C  22    1.0282     2.6827     1.0000     2.7063     2.0417     3.6750 
   C  23    2.7114     4.4335     2.0417     2.0693     1.0000     4.0829 
   C  24    3.9370     1.9730     4.9694     4.5361     5.6492     2.9816 
   C  25    3.1957     1.4467     4.1924     4.1253     4.9754     2.9736 
   C  26    3.5808     5.4899     2.6485     3.3537     1.8133     5.3557 
   C  27    3.8837     5.6219     3.1178     3.1670     2.1080     5.1639 
   C  28    5.3634     3.5321     6.3619     5.0795     6.6973     3.0659 
   C  29    5.2946     7.2209     4.3244     5.0212     3.5446     7.0346 
   H  30    2.1948     2.5918     2.6578     0.6394     2.4384     1.5238 
   H  31    2.5917     2.1948     3.3080     1.5238     3.2905     0.6395 
   H  32    0.8499     2.5298     0.9541     2.5490     1.9877     3.4948 
   H  33    2.5297     0.8499     3.5356     3.4948     4.3055     2.5490 
   H  34    2.3902     3.1853     2.5786     0.6200     2.0980     2.2018 
   H  35    2.0634     2.4380     2.5711     0.6200     2.4123     1.4430 
   H  36    2.4380     2.0634     3.1707     1.4430     3.1862     0.6200 
   H  37    3.1852     2.3901     3.9621     2.2017     3.9738     0.6200 
   H  38    1.5967     2.0296     2.2030     3.3103     3.2097     3.5409 
   H  39    1.0812     2.3452     1.4309     2.8552     2.4601     3.5372 
   H  40    2.3451     1.0812     3.2997     3.5372     4.1446     2.8551 
   H  41    2.0295     1.5968     2.8385     3.5409     3.7860     3.3102 
   H  42    2.5786     4.1439     2.0980     1.6387     1.1173     3.6442 
   H  43    2.5712     3.7897     2.4124     1.1173     1.6387     3.0087 
   H  44    1.6819     3.4258     1.1496     3.1708     2.0613     4.3614 
   H  45    2.4317     4.2499     1.6469     3.7090     2.2589     5.0978 
   H  46    3.3882     5.3817     2.3569     3.6557     1.8799     5.5648 
   H  47    3.7896     2.5712     4.6521     3.0086     4.7538     1.1173 
   H  48    4.1438     2.5785     5.0875     3.6441     5.3181     1.6387 
   H  49    3.8913     1.9073     4.9308     4.1390     5.4720     2.3553 
   H  50    2.8228     4.7474     1.8755     3.8229     2.1606     5.4114 
   H  51    0.5640     2.0784     1.1766     2.3402     2.1337     3.0830 
   H  52    1.4299     2.6320     1.6200     3.1960     2.6617     3.8898 
   H  53    1.6017     3.2929     1.1767     3.1529     2.1338     4.2749 
   H  54    2.9765     4.8272     2.1337     2.6265     1.1766     4.6302 
   H  55    3.3022     4.9462     2.6616     2.4356     1.6199     4.4255 
   H  56    2.5714     4.0961     2.1336     1.5603     1.1765     3.5595 
   H  57    3.7906     1.9413     4.7983     4.6052     5.5560     3.2458 
   H  58    3.4370     1.9293     4.3752     4.5629     5.2370     3.5600 
   H  59    4.2178     2.2178     5.2594     4.5801     5.8528     2.8314 
   H  60    4.5142     2.5764     5.5384     5.1561     6.2469     3.5708 
   H  61    3.7387     1.9068     4.7432     4.5765     5.5082     3.2452 
   H  62    2.6126     1.0889     3.5914     3.6874     4.4056     2.8139 
   H  63    4.1693     6.0464     3.2589     3.7873     2.3804     5.8009 
   H  64    4.8890     2.8972     5.9294     5.0908     6.4692     3.2095 
   H  65    3.8420     5.7365     2.9036     4.8165     3.0902     6.4396 
   H  66    4.4541     6.2283     3.6351     3.7868     2.6598     5.7812 
   H  67    4.1821     5.7897     3.5219     3.2063     2.4830     5.1401 
   H  68    3.3312     5.0189     2.6450     2.5475     1.6068     4.5473 
   H  69    4.4180     6.4126     3.3838     4.6063     2.8732     6.5550 
   H  70    4.9803     3.2643     5.9502     4.5522     6.2176     2.5453 
   H  71    5.8466     4.0798     6.8233     5.4148     7.0926     3.4149 
   H  72    5.7878     3.8813     6.8053     5.6258     7.1985     3.6180 
   H  73    5.5677     7.5332     4.5603     5.4611     3.8809     7.4665 
   H  74    5.8697     7.7730     4.9158     5.4926     4.0990     7.5041 
   H  75    5.0828     6.9499     4.1680     4.6228     3.2916     6.6325 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.0693     3.6766     0.0000 
   C  16    2.6799     1.7603     4.4685     0.0000 
   C  17    2.2318     3.2313     2.6620     4.8341     0.0000 
   C  18    3.4356     4.3546     1.9019     5.6614     1.6765     0.0000 
   C  19    3.6767     3.0694     4.0969     1.8002     5.4276     5.7402 
   C  20    3.5322     2.7088     4.7050     1.0416     5.5569     6.1533 
   C  21    3.2170     4.2081     2.7053     5.7320     1.0355     1.0355 
   C  22    1.0349     2.0349     2.7114     3.6788     1.1989     2.5567 
   C  23    3.6673     4.4272     1.0283     5.4117     2.5567     1.1990 
   C  24    3.4186     2.4256     5.4626     1.0000     5.6382     6.5885 
   C  25    2.5343     1.5373     4.9470     1.0000     4.7657     5.8537 
   C  26    4.4085     5.3003     2.3279     6.5090     2.6453     1.0000 
   C  27    4.8161     5.6085     2.1447     6.5917     3.3901     1.7320 
   C  28    5.2642     4.4234     6.1211     2.6864     7.2586     7.7291 
   C  29    6.0778     6.9995     3.9803     8.2411     4.1081     2.6458 
   H  30    2.9972     3.1517     1.6112     3.3080     3.6897     3.4373 
   H  31    3.1517     2.9972     2.5471     2.6578     4.3361     4.3147 
   H  32    0.9280     1.9235     2.6007     3.5356     1.3120     2.5721 
   H  33    1.9235     0.9280     4.2887     0.9541     4.1500     5.1903 
   H  34    3.3102     3.6296     1.1172     3.9622     3.5670     3.0177 
   H  35    2.8477     2.9921     1.6386     3.1707     3.6058     3.4247 
   H  36    2.9921     2.8477     2.4778     2.5711     4.1959     4.2149 
   H  37    3.6295     3.3101     3.2138     2.5785     4.9826     4.9976 
   H  38    0.6200     1.0813     3.6572     2.8385     2.4371     3.8353 
   H  39    0.6200     1.5968     3.0207     3.2997     1.6729     3.0404 
   H  40    1.5968     0.6200     4.2421     1.4308     3.8240     4.9746 
   H  41    1.0812     0.6199     4.0730     2.2029     3.1975     4.5086 
   H  42    3.5693     4.2428     0.6201     5.0875     2.7885     1.6433 
   H  43    3.5631     4.0707     0.6200     4.6521     3.2804     2.3910 
   H  44    1.7500     2.7415     2.9402     4.4165     0.6200     2.2574 
   H  45    2.5788     3.5671     3.2653     5.2452     0.6200     2.0571 
   H  46    4.0555     5.0188     2.7322     6.4223     1.9938     0.8500 
   H  47    4.0707     3.5631     4.0324     2.4124     5.6500     5.7847 
   H  48    4.2427     3.5693     4.6837     2.0980     6.0419     6.3535 
   H  49    3.5862     2.6662     5.1310     0.9087     5.7198     6.4636 
   H  50    3.1448     4.1442     3.2022     5.7671     0.9344     1.6508 
   H  51    0.5844     1.5304     2.5714     3.0908     1.7447     2.8536 
   H  52    0.9046     1.8054     3.3023     3.5486     1.6335     3.1379 
   H  53    1.6030     2.5900     2.9765     4.2759     0.7744     2.3873 
   H  54    3.8661     4.7083     1.6017     5.8340     2.3872     0.7744 
   H  55    4.2710     5.0021     1.4299     5.8963     3.1378     1.6334 
   H  56    3.5663     4.2192     0.5641     5.0305     2.8535     1.7447 
   H  57    3.1538     2.1556     5.4731     1.1766     5.3854     6.4521 
   H  58    2.6376     1.7063     5.3170     1.6200     4.8280     6.0534 
   H  59    3.8190     2.8547     5.5579     1.1766     6.0013     6.8286 
   H  60    3.9350     2.9351     6.0799     1.6200     6.1656     7.1731 
   H  61    3.0915     2.0945     5.4367     1.1766     5.3228     6.3996 
   H  62    1.9153     0.9211     4.4453     1.1766     4.1462     5.2603 
   H  63    5.0171     5.8957     2.7461     7.0546     3.2554     1.6200 
   H  64    4.5403     3.5861     6.0990     1.8699     6.7034     7.4638 
   H  65    4.0863     5.0765     4.1211     6.7436     1.9415     2.3599 
   H  66    5.3639     6.1845     2.7643     7.2046     3.7868     2.1114 
   H  67    5.1509     5.8776     2.2576     6.7178     3.9096     2.2901 
   H  68    4.2881     5.0431     1.5255     5.9803     3.0684     1.5200 
   H  69    5.0596     6.0333     3.6294     7.4532     2.9199     1.8396 
   H  70    4.9824     4.2132     5.5918     2.5539     6.8821     7.2528 
   H  71    5.8090     4.9975     6.4520     3.2791     7.7479     8.1279 
   H  72    5.6006     4.7065     6.6661     2.9462     7.6669     8.2247 
   H  73    6.2858     7.2378     4.4278     8.5652     4.2058     2.9083 
   H  74    6.6735     7.5840     4.4524     8.7849     4.7261     3.2379 
   H  75    5.9275     6.8094     3.5844     7.9520     4.1027     2.5121 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0417     0.0000 
   C  21    6.1209     6.3736     0.0000 
   C  22    4.4641     4.4657     2.2028     0.0000 
   C  23    5.1245     5.7107     2.2028     3.0417     0.0000 
   C  24    2.4627     1.4468     6.5827     4.4505     6.3942     0.0000 
   C  25    2.8002     1.9731     5.7451     3.5674     5.8041     1.0000 
   C  26    6.3947     6.9123     1.8133     3.5544     1.3237     7.4624 
   C  27    6.2004     6.8479     2.7107     4.1023     1.1914     7.5782 
   C  28    2.0245     1.7320     8.0356     6.1895     7.1485     2.5527 
   C  29    8.0762     8.6315     3.1081     5.1607     2.9520     9.1928 
   H  30    2.5472     3.2906     4.0675     3.1905     2.6295     4.2968 
   H  31    1.6113     2.4385     4.8513     3.6187     3.5719     3.5985 
   H  32    4.2887     4.3055     2.2892     0.1807     2.9853     4.3262 
   H  33    2.6007     1.9878     5.1116     2.9574     5.1356     1.4976 
   H  34    3.2139     3.9739     3.7735     3.2937     2.0702     4.9568 
   H  35    2.4779     3.1863     4.0197     3.0679     2.6648     4.1627 
   H  36    1.6387     2.4124     4.7289     3.4641     3.5054     3.5262 
   H  37    1.1173     2.0981     5.5271     4.2014     4.2333     3.4215 
   H  38    4.0731     3.7861     3.4668     1.2897     4.1923     3.4284 
   H  39    4.2422     4.1447     2.6903     0.4944     3.4552     4.0224 
   H  40    3.0207     2.4601     4.8136     2.6251     5.0258     1.9009 
   H  41    3.6572     3.2097     4.2181     2.0179     4.7331     2.6833 
   H  42    4.6839     5.3182     2.5935     3.0775     0.5124     6.0807 
   H  43    4.0325     4.7539     3.2707     3.2970     1.3107     5.6521 
   H  44    5.1856     5.2090     1.6469     0.7436     3.0168     5.1663 
   H  45    5.9621     6.0262     1.1496     1.5681     3.0724     5.9926 
   H  46    6.5785     6.9607     0.9974     3.0882     1.9067     7.3242 
   H  47    0.6200     1.6388     6.2621     4.7714     5.0555     3.0752 
   H  48    0.6199     1.1173     6.7409     5.0617     5.7120     2.5382 
   H  49    1.6617     0.6200     6.5946     4.5770     6.1147     0.8697 
   H  50    6.3323     6.4884     0.6200     2.1105     2.7955     6.5606 
   H  51    3.8482     3.8514     2.6856     0.6200     3.1042     3.9022 
   H  52    4.5725     4.4306     2.6688     0.6200     3.6617     4.2166 
   H  53    5.0810     5.0814     1.8057     0.6200     3.1043     5.0155 
   H  54    5.6700     6.2040     1.8058     3.1042     0.6200     6.7996 
   H  55    5.4609     6.1208     2.6688     3.6616     0.6199     6.8885 
   H  56    4.5980     5.2443     2.6856     3.1042     0.6199     6.0254 
   H  57    2.8710     1.9069     6.3623     4.1872     6.3595     0.5572 
   H  58    3.4202     2.5766     5.8399     3.6374     6.1173     1.4157 
   H  59    2.1271     1.0889     6.9076     4.8345     6.5290     0.6200 
   H  60    2.9698     1.9293     7.1296     4.9699     7.0058     0.6199 
   H  61    2.8937     1.9413     6.3021     4.1243     6.3175     0.6199 
   H  62    2.8650     2.2179     5.1286     2.9477     5.2633     1.5679 
   H  63    6.8426     7.4117     2.3804     4.1735     1.7181     8.0191 
   H  64    2.3302     1.4157     7.5902     5.5475     7.0935     1.3045 
   H  65    7.3590     7.4948     1.4157     3.0657     3.5588     7.5019 
   H  66    6.8165     7.4680     2.9898     4.5989     1.7950     8.1888 
   H  67    6.1590     6.8812     3.2969     4.5205     1.4892     7.7146 
   H  68    5.5851     6.2280     2.5544     3.6436     0.6210     6.9694 
   H  69    7.5778     7.9848     1.8845     4.0692     2.6889     8.3529 
   H  70    1.5127     1.5201     7.6139     5.8585     6.6200     2.6574 
   H  71    2.3878     2.2900     8.4889     6.7083     7.4796     3.1720 
   H  72    2.5842     2.1114     8.4817     6.5625     7.6906     2.5960 
   H  73    8.5059     9.0121     3.1747     5.3239     3.4055     9.4967 
   H  74    8.5447     9.1387     3.7280     5.7686     3.4313     9.7460 
   H  75    7.6724     8.2798     3.1638     5.0685     2.5691     8.9216 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.7741     0.0000 
   C  27    6.9955     1.0000     0.0000 
   C  28    3.4322     8.4125     8.2219     0.0000 
   C  29    8.4903     1.7321     2.0001    10.0997     0.0000 
   H  30    4.0223     3.9390     3.6594     4.5642     5.5715     0.0000 
   H  31    3.5102     4.8725     4.6085     3.6185     6.5187     0.9500 
   H  32    3.4603     3.5640     4.0717     6.0265     5.1960     3.0218 
   H  33    0.6704     6.1057     6.3268     3.6329     7.8239     3.4391 
   H  34    4.6296     3.3938     3.0236     5.2209     4.9717     0.6833 
   H  35    3.8716     3.9633     3.7225     4.5005     5.6142     0.1597 
   H  36    3.4009     4.7967     4.5632     3.6588     6.4562     0.9091 
   H  37    3.5262     5.5416     5.2395     3.0338     7.1718     1.6039 
   H  38    2.4657     4.8282     5.3127     5.5043     6.4499     3.6087 
   H  39    3.1132     4.0353     4.5487     5.8763     5.6529     3.2662 
   H  40    0.9493     5.9187     6.2111     4.1102     7.6194     3.5672 
   H  41    1.7011     5.4868     5.8913     4.8893     7.1456     3.7105 
   H  42    5.5500     1.8294     1.5298     6.7080     3.4127     2.1597 
   H  43    5.2317     2.6223     2.1949     6.0455     4.1541     1.4861 
   H  44    4.2588     3.2429     3.9396     6.9318     4.7281     3.7200 
   H  45    5.0766     2.9450     3.7877     7.7442     4.2287     4.3045 
   H  46    6.5436     0.9748     1.9686     8.5581     2.1166     4.2858 
   H  47    3.4114     6.3585     6.0689     2.2323     7.9979     2.4269 
   H  48    3.0729     6.9928     6.7677     1.4645     8.6638     3.1083 
   H  49    1.6011     7.2711     7.2744     1.8408     9.0002     3.7983 
   H  50    5.6722     2.4116     3.3278     8.1854     3.5693     4.4490 
   H  51    3.0638     3.8243     4.2417     5.5725     5.4976     2.7459 
   H  52    3.2747     4.1379     4.7159     6.1622     5.7058     3.6214 
   H  53    4.1031     3.3780     4.0539     6.8070     4.8797     3.6861 
   H  54    6.1479     0.7274     1.0122     7.6894     2.4275     3.2129 
   H  55    6.3427     1.3432     0.7408     7.4818     2.7078     2.9188 
   H  56    5.5089     1.9348     1.6072     6.6215     3.5078     2.0677 
   H  57    0.6200     7.3614     7.5503     3.1099     9.0828     4.4401 
   H  58    0.6200     7.0054     7.3036     3.9515     8.6991     4.5199 
   H  59    1.5679     7.6601     7.6973     1.9341     9.3917     4.2600 
   H  60    1.4157     8.0592     8.1915     2.6619     9.7877     4.9120 
   H  61    0.5573     7.3121     7.5086     3.1718     9.0322     4.4210 
   H  62    0.6200     6.1931     6.4525     3.8285     7.9020     3.6622 
   H  63    7.3552     0.6200     0.8744     8.8665     1.2347     4.3376 
   H  64    2.2916     8.2645     8.2437     1.4158     9.9919     4.7063 
   H  65    6.5844     2.8270     3.8211     9.1998     3.4969     5.4487 
   H  66    7.5911     1.1766     0.6200     8.8369     1.4956     4.2731 
   H  67    7.1995     1.6200     0.6200     8.1634     2.3716     3.6165 
   H  68    6.4045     1.1766     0.6200     7.6078     2.5558     3.0482 
   H  69    7.5628     1.4158     2.2901     9.5687     1.4158     5.2233 
   H  70    3.4202     7.9004     7.6713     0.6200     9.5717     4.0126 
   H  71    4.0490     8.7665     8.5152     0.6200    10.4296     4.8618 
   H  72    3.5541     8.9382     8.7819     0.6200    10.6377     5.1314 
   H  73    8.7518     2.1115     2.5559    10.5239     0.6200     6.0349 
   H  74    9.0639     2.2901     2.3716    10.5691     0.6200     6.0167 
   H  75    8.2670     1.5201     1.4956     9.6965     0.6200     5.1413 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4391     0.0000 
   H  33    3.0217     2.8386     0.0000 
   H  34    1.6039     3.1425     4.0208     0.0000 
   H  35    0.9091     2.8972     3.2844     0.7983     0.0000 
   H  36    0.1597     3.2843     2.8972     1.5831     0.8432     0.0000 
   H  37    0.6833     4.0208     3.1424     2.2165     1.5831     0.7983 
   H  38    3.7105     1.2642     1.9560     3.9301     3.4574     3.5518 
   H  39    3.5672     0.4776     2.5247     3.4659     3.1293     3.4085 
   H  40    3.2661     2.5248     0.4775     4.1002     3.4085     3.1293 
   H  41    3.6086     1.9559     1.2642     4.1455     3.5517     3.4573 
   H  42    3.1084     2.9930     4.8880     1.5715     2.2090     3.0522 
   H  43    2.4269     3.1760     4.5921     0.8294     1.5714     2.3952 
   H  44    4.2507     0.9061     3.6691     3.7109     3.6143     4.1010 
   H  45    4.9294     1.7215     4.4950     4.1865     4.2175     4.7863 
   H  46    5.1645     3.1440     5.8905     3.8494     4.2745     5.0638 
   H  47    1.4861     4.5921     3.1760     3.0459     2.3952     1.5714 
   H  48    2.1596     4.8879     2.9930     3.7590     3.0521     2.2090 
   H  49    2.9937     4.4298     1.8151     4.4784     3.6819     2.9506 
   H  50    5.1685     2.2374     5.0679     4.2252     4.3837     5.0357 
   H  51    3.0725     0.4542     2.4259     2.9538     2.6096     2.9150 
   H  52    3.9286     0.7021     2.7245     3.8021     3.4862     3.7698 
   H  53    4.1856     0.7924     3.5180     3.7069     3.5753     4.0339 
   H  54    4.1451     3.0834     5.4776     2.6792     3.2360     4.0694 
   H  55    3.8678     3.6044     5.6778     2.2844     2.9833     3.8232 
   H  56    3.0173     3.0142     4.8491     1.4705     2.1212     2.9640 
   H  57    3.8314     4.0791     1.2629     5.0752     4.2961     3.7401 
   H  58    4.0726     3.5569     1.0808     5.0983     4.3651     3.9551 
   H  59    3.4690     4.6969     1.9474     4.9378     4.1400     3.4225 
   H  60    4.1954     4.8554     2.0183     5.5743     4.7793     4.1290 
   H  61    3.8253     4.0176     1.2093     5.0523     4.2760     3.7314 
   H  62    3.2761     2.8421     0.2696     4.2282     3.5059     3.1486 
   H  63    5.2842     4.1809     6.6855     3.7441     4.3795     5.2215 
   H  64    3.8449     5.4054     2.6845     5.3896     4.6012     3.8253 
   H  65    6.1893     3.2090     6.0044     5.1842     5.3903     6.0585 
   H  66    5.2213     4.5833     6.9214     3.6301     4.3391     5.1786 
   H  67    4.5489     4.4707     6.5375     2.9452     3.7033     4.5247 
   H  68    3.9981     3.5944     5.7376     2.4240     3.1074     3.9493 
   H  69    6.1273     4.1390     6.9131     4.7332     5.2260     6.0347 
   H  70    3.0628     5.6893     3.5055     4.6571     3.9592     3.1162 
   H  71    3.9124     6.5414     4.2305     5.4940     4.8154     3.9742 
   H  72    4.1923     6.4061     3.8570     5.7962     5.0600     4.2228 
   H  73    6.9750     5.3789     8.0918     5.4602     6.0664     6.9033 
   H  74    6.9666     5.7996     8.3957     5.3923     6.0705     6.9136 
   H  75    6.0913     5.0824     7.5971     4.5156     5.1968     6.0396 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.1454     0.0000 
   H  39    4.1001     0.7971     0.0000 
   H  40    3.4658     1.5279     2.1653     0.0000 
   H  41    3.9300     0.7847     1.5278     0.7971     0.0000 
   H  42    3.7591     4.1328     3.4433     4.8216     4.6052     0.0000 
   H  43    3.0459     4.1678     3.5759     4.6019     4.5179     0.7983 
   H  44    4.8623     1.8631     1.1464     3.3102     2.6393     3.1741 
   H  45    5.5668     2.6488     1.9703     4.1272     3.4326     3.3503 
   H  46    5.8474     4.3753     3.5826     5.6358     5.0992     2.4001 
   H  47    0.8294     4.5179     4.6020     3.5759     4.1678     4.5853 
   H  48    1.5714     4.6052     4.8215     3.4432     4.1327     5.2610 
   H  49    2.7028     3.7411     4.2062     2.2884     3.0792     5.7499 
   H  50    5.8308     3.2856     2.5610     4.7256     4.0634     3.1574 
   H  51    3.6275     1.0965     0.5206     2.1454     1.6650     3.0364 
   H  52    4.4572     0.8308     0.3620     2.3275     1.6143     3.6903 
   H  53    4.7868     1.7009     0.9934     3.1541     2.4781     3.2390 
   H  54    4.8149     4.3365     3.5610     5.3212     4.9468     1.1324 
   H  55    4.4996     4.8050     4.0733     5.5921     5.3299     0.8098 
   H  56    3.6645     4.1369     3.4590     4.7927     4.5937     0.1078 
   H  57    3.7431     3.0759     3.7329     1.5682     2.3026     6.0834 
   H  58    4.1262     2.4204     3.1551     1.0932     1.6382     5.9039 
   H  59    3.1807     3.9033     4.4353     2.3952     3.1915     6.1778 
   H  60    3.9807     3.8796     4.5237     2.3641     3.1081     6.6974 
   H  61    3.7502     3.0070     3.6682     1.5030     2.2325     6.0458 
   H  62    3.4098     1.8621     2.4936     0.3346     1.1200     5.0363 
   H  63    5.9388     5.4451     4.6532     6.5125     6.0969     2.1800 
   H  64    3.4439     4.6400     5.1586     3.1338     3.9299     6.7156 
   H  65    6.8546     4.1443     3.4798     5.6351     4.9290     3.9842 
   H  66    5.8465     5.8380     5.0607     6.7919     6.4435     2.1499 
   H  67    5.1419     5.6813     4.9425     6.4639     6.2102     1.6496 
   H  68    4.6360     4.8101     4.0668     5.6387     5.3540     0.9099 
   H  69    6.8076     5.3457     4.5615     6.6479     6.0870     3.2013 
   H  70    2.4514     5.2827     5.5814     3.9793     4.7282     6.1677 
   H  71    3.2782     6.0759     6.4151     4.7081     5.4804     7.0208 
   H  72    3.6287     5.7841     6.2192     4.3268     5.1209     7.2611 
   H  73    7.6387     6.6101     5.8182     7.8567     7.3346     3.8898 
   H  74    7.6061     7.0568     6.2597     8.2034     7.7450     3.8616 
   H  75    6.7296     6.3464     5.5522     7.4262     7.0064     2.9886 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.5565     0.0000 
   H  45    3.8810     0.8295     0.0000 
   H  46    3.1812     2.6138     2.1391     0.0000 
   H  47    3.8753     5.4687     6.2130     6.6329     0.0000 
   H  48    4.5853     5.7883     6.5712     7.1936     0.7983     0.0000 
   H  49    5.2325     5.3171     6.1448     7.2468     2.2554     1.6725 
   H  50    3.7921     1.4242     0.6916     1.5233     6.5276     6.9493 
   H  51    3.1031     1.3595     2.1753     3.4906     4.1692     4.4435 
   H  52    3.8738     1.0396     1.8183     3.6069     4.9464     5.1441 
   H  53    3.5889     0.1628     0.9771     2.7673     5.3776     5.6802 
   H  54    1.9307     2.9282     2.8170     1.3252     5.6312     6.2667 
   H  55    1.4569     3.6212     3.6238     2.1685     5.3289     6.0270 
   H  56    0.6909     3.2243     3.4222     2.5066     4.4916     5.1722 
   H  57    5.7204     4.8783     5.6951     7.1525     3.4907     3.0209 
   H  58    5.6503     4.2771     5.0691     6.6931     4.0310     3.6840 
   H  59    5.6812     5.5663     6.3958     7.5960     2.7085     2.0752 
   H  60    6.2720     5.6701     6.4902     7.8953     3.5659     2.9516 
   H  61    5.6908     4.8131     5.6290     7.0964     3.5137     3.0573 
   H  62    4.7735     3.6395     4.4584     5.9369     3.4436     3.2447 
   H  63    2.9327     3.8577     3.5257     1.4476     6.7643     7.4292 
   H  64    6.1670     6.2833     7.1126     8.2478     2.8251     2.0741 
   H  65    4.6826     2.3363     1.5095     1.8530     7.5556     7.9754 
   H  66    2.8007     4.3668     4.1174     2.1094     6.6759     7.3809 
   H  67    2.1322     4.4304     4.3438     2.5872     5.9671     6.6998 
   H  68    1.6003     3.5695     3.5367     2.0175     5.4649     6.1560 
   H  69    3.9996     3.5292     2.9235     1.0310     7.6062     8.1898 
   H  70    5.4851     6.5948     7.3930     8.0902     1.6350     0.9082 
   H  71    6.3233     7.4475     8.2513     8.9662     2.4498     1.7764 
   H  72    6.6166     7.3060     8.1276     9.0443     2.8394     2.0576 
   H  73    4.6559     4.8212     4.2357     2.2359     8.4599     9.1029 
   H  74    4.5650     5.3460     4.8476     2.7359     8.4351     9.1222 
   H  75    3.6883     4.7152     4.3116     2.1747     7.5586     8.2478 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    6.6540     0.0000 
   H  51    3.9813     2.6766     0.0000 
   H  52    4.4573     2.4576     0.8768     0.0000 
   H  53    5.1785     1.5854     1.2400     0.8768     0.0000 
   H  54    6.5770     2.4236     3.2847     3.7138     3.0417     0.0000 
   H  55    6.5583     3.2817     3.7137     4.2816     3.7138     0.8768 
   H  56    5.6826     3.2440     3.0416     3.7137     3.2847     1.2399 
   H  57    1.3850     6.2922     3.6790     3.8901     4.7223     6.7238 
   H  58    2.1554     5.7013     3.2075     3.2511     4.1161     6.4135 
   H  59    0.4792     6.9327     4.2567     4.6602     5.4216     6.9750 
   H  60    1.3105     7.0788     4.4440     4.6905     5.5155     7.4028 
   H  61    1.4323     6.2281     3.6199     3.8226     4.6568     6.6773 
   H  62    1.9944     5.0522     2.4510     2.6615     3.4842     5.5814 
   H  63    7.7942     2.9558     4.4327     4.7579     3.9946     1.2206 
   H  64    1.0010     7.6367     4.9606     5.3908     6.1409     7.5666 
   H  65    7.6388     1.0284     3.6583     3.3171     2.4864     3.0739 
   H  66    7.8930     3.5865     4.7839     5.2034     4.4926     1.5017 
   H  67    7.3453     3.9165     4.5918     5.1399     4.5336     1.5285 
   H  68    6.6562     3.1708     3.7239     4.2631     3.6679     0.7503 
   H  69    8.2769     2.2389     4.5030     4.5531     3.6890     2.0689 
   H  70    1.8342     7.7992     5.2385     5.8868     6.4785     7.1745 
   H  71    2.4533     8.6679     6.0889     6.7113     7.3279     8.0399 
   H  72    2.0449     8.5991     5.9526     6.4853     7.1742     8.2188 
   H  73    9.3526     3.5515     5.7153     5.8333     4.9791     2.8363 
   H  74    9.5260     4.1857     6.0915     6.3191     5.4970     2.9518 
   H  75    8.6778     3.6924     5.3432     5.6438     4.8579     2.1235 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    6.8835     6.0369     0.0000 
   H  58    6.6800     5.8718     0.8768     0.0000 
   H  59    6.9874     6.1136     1.1766     2.0318     0.0000 
   H  60    7.5047     6.6430     0.8057     1.6200     0.8768     0.0000 
   H  61    6.8446     6.0004     0.0738     0.8058     1.2399     0.8768 
   H  62    5.8178     5.0020     1.2400     0.8768     2.0738     2.0318 
   H  63    1.5077     2.2764     7.9362     7.6019     8.1946     8.6212 
   H  64    7.5214     6.6446     1.8343     2.7099     0.7386     1.2622 
   H  65    3.9498     4.0803     7.2023     6.5607     7.8998     7.9987 
   H  66    1.3558     2.2267     8.1517     7.8851     8.3143     8.8007 
   H  67    0.8803     1.6936     7.7304     7.5494     7.7851     8.3330 
   H  68    0.1684     0.9885     6.9522     6.7290     7.0808     7.5840 
   H  69    2.7566     3.3088     8.1740     7.6955     8.6270     8.9214 
   H  70    6.9305     6.0783     3.2028     3.9888     2.0718     2.8983 
   H  71    7.7746     6.9295     3.7292     4.5713     2.5529     3.2615 
   H  72    8.0432     7.1773     3.1391     4.0107     1.9894     2.5574 
   H  73    3.2332     3.9897     9.3546     8.9220     9.7282    10.0808 
   H  74    3.1082     3.9500     9.6514     9.2869     9.9266    10.3456 
   H  75    2.2314     3.0757     8.8461     8.5156     9.0849     9.5259 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    1.1766     0.0000 
   H  63    7.8886     6.7811     0.0000 
   H  64    1.9044     2.8119     8.7816     0.0000 
   H  65    7.1358     5.9669     3.2401     8.6129     0.0000 
   H  66    8.1089     7.0404     0.6950     8.8633     3.9278     0.0000 
   H  67    7.6936     6.6839     1.4158     8.2917     4.4388     0.8768 
   H  68    6.9120     5.8712     1.3471     7.6243     3.8135     1.2400 
   H  69    8.1170     6.9532     1.4674     9.2779     2.0815     2.1342 
   H  70    3.2557     3.7291     8.3371     1.7478     8.8216     8.2832 
   H  71    3.7913     4.4330     9.1949     2.0033     9.6886     9.1240 
   H  72    3.2076     4.0221     9.4070     1.3126     9.6032     9.3990 
   H  73    9.3008     8.1516     1.7270    10.3501     3.3010     2.0939 
   H  74    9.6022     8.4811     1.7320    10.5124     4.0737     1.7875 
   H  75    8.7990     7.6943     0.9138     9.6603     3.7854     0.9262 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8769     0.0000 
   H  69    2.8736     2.5890     0.0000 
   H  70    7.5923     7.0608     9.0905     0.0000 
   H  71    8.4156     7.9082     9.9651     0.8768     0.0000 
   H  72    8.7413     8.1653    10.0624     1.2400     0.8769     0.0000 
   H  73    2.9702     3.0739     1.3126    10.0108    10.8757    11.0480 
   H  74    2.6199     2.9702     2.0033    10.0283    10.8780    11.1183 
   H  75    1.7875     2.0939     1.7477     9.1535    10.0021    10.2483 

              H  73      H  74      H  75
              ---------------------------------
   H  73    0.0000 
   H  74    0.8769     0.0000 
   H  75    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3914235159
   N   2   -0.3157296319
   N   3   -0.3161432532
   C   4   -0.0194249770
   C   5   -0.0193718763
   C   6   -0.0401157785
   C   7   -0.0288458610
   C   8   -0.0282696575
   C   9   -0.0206034432
   C  10   -0.0460465628
   C  11   -0.0197282006
   C  12   -0.0451416875
   C  13   -0.0488889283
   C  14   -0.0488668851
   C  15   -0.0462023137
   C  16   -0.0161760564
   C  17   -0.0203295293
   C  18    0.0060636870
   C  19   -0.0365221051
   C  20    0.0127554626
   C  21    0.0604983469
   C  22   -0.0587013673
   C  23   -0.0586690627
   C  24   -0.0581225166
   C  25   -0.0581225166
   C  26    0.0101963720
   C  27   -0.0493396453
   C  28   -0.0155240124
   C  29   -0.0155420655
   H  30    0.0276451612
   H  31    0.0276451612
   H  32    0.0311735473
   H  33    0.0311957610
   H  34    0.0271037261
   H  35    0.0271037261
   H  36    0.0271350760
   H  37    0.0271350760
   H  38    0.0268371211
   H  39    0.0268371211
   H  40    0.0268374158
   H  41    0.0268374158
   H  42    0.0270964153
   H  43    0.0270964153
   H  44    0.0295662122
   H  45    0.0295662122
   H  46    0.0346148636
   H  47    0.0280575653
   H  48    0.0280575653
   H  49    0.0465505472
   H  50    0.0596693438
   H  51    0.0235340197
   H  52    0.0235340197
   H  53    0.0235340197
   H  54    0.0235344368
   H  55    0.0235344368
   H  56    0.0235344368
   H  57    0.0235559875
   H  58    0.0235559875
   H  59    0.0235559875
   H  60    0.0235559875
   H  61    0.0235559875
   H  62    0.0235559875
   H  63    0.0461151910
   H  64    0.1219116491
   H  65    0.2097895104
   H  66    0.0244759816
   H  67    0.0244759816
   H  68    0.0244759816
   H  69    0.1218936946
   H  70    0.0388162637
   H  71    0.0388162637
   H  72    0.0388162637
   H  73    0.0388160191
   H  74    0.0388160191
   H  75    0.0388160191


BOND ANGLES
  21    1   65   C3   O3   HO    119.996
  20    2   28   C3   N3   C3    119.999
  20    2   64   C3   N3   HC    120.009
  28    2   64   C3   N3   HC    119.992
  26    3   29   C3   N3   C3    120.002
  26    3   69   C3   N3   HC    119.996
  29    3   69   C3   N3   HC    120.002
   5    4    6   C3   C3   C3     60.015
   5    4    7   C3   C3   C3    120.001
   5    4   10   C3   C3   C3    119.112
   6    4    7   C3   C3   C3    179.974
   6    4   10   C3   C3   C3     59.098
   7    4   10   C3   C3   C3    120.886
   4    5    6   C3   C3   C3     60.014
   4    5    8   C3   C3   C3    119.998
   4    5   12   C3   C3   C3    119.116
   6    5    8   C3   C3   C3    179.974
   6    5   12   C3   C3   C3     59.102
   8    5   12   C3   C3   C3    120.886
   4    6    5   C3   C3   C3     59.972
   4    6   30   C3   C3   HC    100.013
   4    6   31   C3   C3   HC    159.977
   5    6   30   C3   C3   HC    159.984
   5    6   31   C3   C3   HC    100.006
  30    6   31   HC   C3   HC    100.010
   4    7    9   C3   C3   C3    120.880
   4    7   13   C3   C3   C3    120.001
   4    7   32   C3   C3   HC    179.562
   9    7   13   C3   C3   C3    119.119
   9    7   32   C3   C3   HC     59.558
  13    7   32   C3   C3   HC     59.561
   5    8   14   C3   C3   C3    119.998
   5    8   16   C3   C3   C3    120.882
   5    8   33   C3   C3   HC    179.555
  14    8   16   C3   C3   C3    119.120
  14    8   33   C3   C3   HC     59.557
  16    8   33   C3   C3   HC     59.563
   7    9   11   C3   C3   C3    119.559
   7    9   17   C3   C3   C3    132.588
   7    9   22   C3   C3   C3     60.440
  11    9   17   C3   C3   C3    107.853
  11    9   22   C3   C3   C3    179.974
  17    9   22   C3   C3   C3     72.148
   4   10   15   C3   C3   C3    119.555
   4   10   34   C3   C3   HC    160.299
   4   10   35   C3   C3   HC     80.148
  15   10   34   C3   C3   HC     80.146
  15   10   35   C3   C3   HC    160.297
  34   10   35   HC   C3   HC     80.151
   9   11   15   C3   C3   C3    119.559
   9   11   18   C3   C3   C3    107.848
   9   11   23   C3   C3   C3    179.974
  15   11   18   C3   C3   C3    132.593
  15   11   23   C3   C3   C3     60.442
  18   11   23   C3   C3   C3     72.151
   5   12   19   C3   C3   C3    119.558
   5   12   36   C3   C3   HC     80.151
   5   12   37   C3   C3   HC    160.297
  19   12   36   C3   C3   HC    160.291
  19   12   37   C3   C3   HC     80.145
  36   12   37   HC   C3   HC     80.146
   7   13   14   C3   C3   C3    120.001
   7   13   38   C3   C3   HC    159.996
   7   13   39   C3   C3   HC     79.997
  14   13   38   C3   C3   HC     80.004
  14   13   39   C3   C3   HC    160.002
  38   13   39   HC   C3   HC     79.999
   8   14   13   C3   C3   C3    120.001
   8   14   40   C3   C3   HC     79.990
   8   14   41   C3   C3   HC    159.999
  13   14   40   C3   C3   HC    160.009
  13   14   41   C3   C3   HC     80.000
  40   14   41   HC   C3   HC     80.009
  10   15   11   C3   C3   C3    119.561
  10   15   42   C3   C3   HC    160.298
  10   15   43   C3   C3   HC     80.151
  11   15   42   C3   C3   HC     80.141
  11   15   43   C3   C3   HC    160.288
  42   15   43   HC   C3   HC     80.147
   8   16   20   C3   C3   C3    119.563
   8   16   24   C3   C3   C3    150.215
   8   16   25   C3   C3   C3     90.219
  20   16   24   C3   C3   C3     90.222
  20   16   25   C3   C3   C3    150.218
  24   16   25   C3   C3   C3     59.996
   9   17   21   C3   C3   C3    108.102
   9   17   44   C3   C3   HC     83.969
   9   17   45   C3   C3   HC    167.932
  21   17   44   C3   C3   HC    167.930
  21   17   45   C3   C3   HC     83.966
  44   17   45   HC   C3   HC     83.963
  11   18   21   C3   C3   C3    108.100
  11   18   26   C3   C3   C3    125.944
  11   18   46   C3   C3   HC    171.076
  21   18   26   C3   C3   C3    125.956
  21   18   46   C3   C3   HC     62.976
  26   18   46   C3   C3   HC     62.980
  12   19   20   C3   C3   C3    119.555
  12   19   47   C3   C3   HC     80.145
  12   19   48   C3   C3   HC    160.299
  20   19   47   C3   C3   HC    160.300
  20   19   48   C3   C3   HC     80.146
  47   19   48   HC   C3   HC     80.154
   2   20   16   N3   C3   C3    120.223
   2   20   19   N3   C3   C3    120.222
   2   20   49   N3   C3   HC     60.111
  16   20   19   C3   C3   C3    119.555
  16   20   49   C3   C3   HC     60.112
  19   20   49   C3   C3   HC    179.667
   1   21   17   O3   C3   C3    125.954
   1   21   18   O3   C3   C3    125.949
   1   21   50   O3   C3   HC     62.981
  17   21   18   C3   C3   C3    108.097
  17   21   50   C3   C3   HC     62.973
  18   21   50   C3   C3   HC    171.070
   9   22   51   C3   C3   HC     89.998
   9   22   52   C3   C3   HC    179.974
   9   22   53   C3   C3   HC     90.002
  51   22   52   HC   C3   HC     90.000
  51   22   53   HC   C3   HC    179.974
  52   22   53   HC   C3   HC     90.000
  11   23   54   C3   C3   HC     89.998
  11   23   55   C3   C3   HC    179.974
  11   23   56   C3   C3   HC     89.993
  54   23   55   HC   C3   HC     90.000
  54   23   56   HC   C3   HC    179.974
  55   23   56   HC   C3   HC     90.009
  16   24   59   C3   C3   HC     89.994
  16   24   60   C3   C3   HC    179.974
  16   24   61   C3   C3   HC     90.002
  59   24   60   HC   C3   HC     89.995
  59   24   61   HC   C3   HC    179.974
  60   24   61   HC   C3   HC     90.008
  16   25   57   C3   C3   HC     90.001
  16   25   58   C3   C3   HC    179.974
  16   25   62   C3   C3   HC     89.999
  57   25   58   HC   C3   HC     90.000
  57   25   62   HC   C3   HC    179.974
  58   25   62   HC   C3   HC     90.000
   3   26   18   N3   C3   C3    119.997
   3   26   27   N3   C3   C3    120.000
   3   26   63   N3   C3   HC     59.994
  18   26   27   C3   C3   C3    120.003
  18   26   63   C3   C3   HC    179.974
  27   26   63   C3   C3   HC     60.007
  26   27   66   C3   C3   HC     89.995
  26   27   67   C3   C3   HC    179.974
  26   27   68   C3   C3   HC     89.998
  66   27   67   HC   C3   HC     89.993
  66   27   68   HC   C3   HC    179.974
  67   27   68   HC   C3   HC     90.013
   2   28   70   N3   C3   HC     90.002
   2   28   71   N3   C3   HC    179.974
   2   28   72   N3   C3   HC     89.994
  70   28   71   HC   C3   HC     90.000
  70   28   72   HC   C3   HC    179.974
  71   28   72   HC   C3   HC     90.005
   3   29   73   N3   C3   HC     89.996
   3   29   74   N3   C3   HC    179.974
   3   29   75   N3   C3   HC     89.995
  73   29   74   HC   C3   HC     90.009
  73   29   75   HC   C3   HC    179.974
  74   29   75   HC   C3   HC     90.000


TORSION ANGLES
  17   21    1   65      0.026
  18   21    1   65    179.974
  50   21    1   65      0.026
  16   20    2   28    179.974
  16   20    2   64      0.026
  19   20    2   28      0.026
  19   20    2   64    179.974
  49   20    2   28    179.974
  49   20    2   64      0.026
  20    2   28   70      0.026
  20    2   28   71    179.974
  20    2   28   72    179.974
  64    2   28   70    179.974
  64    2   28   71      0.026
  64    2   28   72      0.026
  18   26    3   29    179.974
  18   26    3   69      0.026
  27   26    3   29      0.026
  27   26    3   69    179.974
  63   26    3   29      0.026
  63   26    3   69    179.974
  26    3   29   73    179.974
  26    3   29   74      0.026
  26    3   29   75      0.026
  69    3   29   73      0.026
  69    3   29   74    179.974
  69    3   29   75    179.974
   6    4    5    6      0.026
   6    4    5    8    179.974
   6    4    5   12      0.026
   7    4    5    6    179.974
   7    4    5    8      0.026
   7    4    5   12    179.974
  10    4    5    6      0.026
  10    4    5    8    179.974
  10    4    5   12      0.026
   5    4    6    5      0.026
   5    4    6   30    179.974
   5    4    6   31      0.026
   7    4    6    5    179.974
   7    4    6   30      0.026
   7    4    6   31    179.974
  10    4    6    5    179.974
  10    4    6   30      0.026
  10    4    6   31    179.974
   5    4    7    9    179.974
   5    4    7   13      0.026
   5    4    7   32      0.026
   6    4    7    9      0.026
   6    4    7   13    179.974
   6    4    7   32    179.974
  10    4    7    9      0.026
  10    4    7   13    179.974
  10    4    7   32    179.974
   5    4   10   15    179.974
   5    4   10   34      0.026
   5    4   10   35      0.026
   6    4   10   15    179.974
   6    4   10   34      0.026
   6    4   10   35      0.026
   7    4   10   15      0.026
   7    4   10   34    179.974
   7    4   10   35    179.974
   4    5    6    4      0.026
   4    5    6   30      0.026
   4    5    6   31    179.974
   8    5    6    4    179.974
   8    5    6   30    179.974
   8    5    6   31      0.026
  12    5    6    4    179.974
  12    5    6   30    179.974
  12    5    6   31      0.026
   4    5    8   14      0.026
   4    5    8   16    179.974
   4    5    8   33      0.026
   6    5    8   14    179.974
   6    5    8   16      0.026
   6    5    8   33    179.974
  12    5    8   14    179.974
  12    5    8   16      0.026
  12    5    8   33    179.974
   4    5   12   19    179.974
   4    5   12   36      0.026
   4    5   12   37      0.026
   6    5   12   19    179.974
   6    5   12   36      0.026
   6    5   12   37      0.026
   8    5   12   19      0.026
   8    5   12   36    179.974
   8    5   12   37    179.974
   4    7    9   11      0.026
   4    7    9   17    179.974
   4    7    9   22    179.974
  13    7    9   11    179.974
  13    7    9   17      0.026
  13    7    9   22      0.026
  32    7    9   11    179.974
  32    7    9   17      0.026
  32    7    9   22      0.026
   4    7   13   14      0.026
   4    7   13   38    179.974
   4    7   13   39    179.974
   9    7   13   14    179.974
   9    7   13   38      0.026
   9    7   13   39      0.026
  32    7   13   14    179.974
  32    7   13   38      0.026
  32    7   13   39      0.026
   5    8   14   13      0.026
   5    8   14   40    179.974
   5    8   14   41    179.974
  16    8   14   13    179.974
  16    8   14   40      0.026
  16    8   14   41      0.026
  33    8   14   13    179.974
  33    8   14   40      0.026
  33    8   14   41      0.026
   5    8   16   20      0.026
   5    8   16   24    179.974
   5    8   16   25    179.974
  14    8   16   20    179.974
  14    8   16   24      0.026
  14    8   16   25      0.026
  33    8   16   20    179.974
  33    8   16   24      0.026
  33    8   16   25      0.026
   7    9   11   15      0.026
   7    9   11   18    179.974
   7    9   11   23    179.974
  17    9   11   15    179.974
  17    9   11   18      0.026
  17    9   11   23      0.026
  22    9   11   15      0.026
  22    9   11   18    179.974
  22    9   11   23    179.974
   7    9   17   21    179.974
   7    9   17   44      0.026
   7    9   17   45      0.026
  11    9   17   21      0.026
  11    9   17   44    179.974
  11    9   17   45    179.974
  22    9   17   21    179.974
  22    9   17   44      0.026
  22    9   17   45      0.026
   7    9   22   51      0.026
   7    9   22   52      0.026
   7    9   22   53    179.974
  11    9   22   51      0.026
  11    9   22   52      0.026
  11    9   22   53    179.974
  17    9   22   51    179.974
  17    9   22   52    179.974
  17    9   22   53      0.026
   4   10   15   11      0.026
   4   10   15   42    179.974
   4   10   15   43    179.974
  34   10   15   11    179.974
  34   10   15   42      0.026
  34   10   15   43      0.026
  35   10   15   11    179.974
  35   10   15   42      0.026
  35   10   15   43      0.026
   9   11   15   10      0.026
   9   11   15   42    179.974
   9   11   15   43    179.974
  18   11   15   10    179.974
  18   11   15   42      0.026
  18   11   15   43      0.026
  23   11   15   10    179.974
  23   11   15   42      0.026
  23   11   15   43      0.026
   9   11   18   21      0.026
   9   11   18   26    179.974
   9   11   18   46      0.026
  15   11   18   21    179.974
  15   11   18   26      0.026
  15   11   18   46    179.974
  23   11   18   21    179.974
  23   11   18   26      0.026
  23   11   18   46    179.974
   9   11   23   54      0.026
   9   11   23   55      0.026
   9   11   23   56    179.974
  15   11   23   54    179.974
  15   11   23   55    179.974
  15   11   23   56      0.026
  18   11   23   54      0.026
  18   11   23   55      0.026
  18   11   23   56    179.974
   5   12   19   20      0.026
   5   12   19   47    179.974
   5   12   19   48    179.974
  36   12   19   20    179.974
  36   12   19   47      0.026
  36   12   19   48      0.026
  37   12   19   20    179.974
  37   12   19   47      0.026
  37   12   19   48      0.026
   7   13   14    8      0.026
   7   13   14   40    179.974
   7   13   14   41    179.974
  38   13   14    8    179.974
  38   13   14   40      0.026
  38   13   14   41      0.026
  39   13   14    8    179.974
  39   13   14   40      0.026
  39   13   14   41      0.026
   8   16   20    2    179.974
   8   16   20   19      0.026
   8   16   20   49    179.974
  24   16   20    2      0.026
  24   16   20   19    179.974
  24   16   20   49      0.026
  25   16   20    2      0.026
  25   16   20   19    179.974
  25   16   20   49      0.026
   8   16   24   59    179.974
   8   16   24   60    179.974
   8   16   24   61      0.026
  20   16   24   59      0.026
  20   16   24   60      0.026
  20   16   24   61    179.974
  25   16   24   59    179.974
  25   16   24   60    179.974
  25   16   24   61      0.026
   8   16   25   57    179.974
   8   16   25   58      0.026
   8   16   25   62      0.026
  20   16   25   57      0.026
  20   16   25   58    179.974
  20   16   25   62    179.974
  24   16   25   57      0.026
  24   16   25   58    179.974
  24   16   25   62    179.974
   9   17   21    1    179.974
   9   17   21   18      0.026
   9   17   21   50    179.974
  44   17   21    1      0.026
  44   17   21   18    179.974
  44   17   21   50      0.026
  45   17   21    1      0.026
  45   17   21   18    179.974
  45   17   21   50      0.026
  11   18   21    1    179.974
  11   18   21   17      0.026
  11   18   21   50      0.026
  26   18   21    1      0.026
  26   18   21   17    179.974
  26   18   21   50    179.974
  46   18   21    1      0.026
  46   18   21   17    179.974
  46   18   21   50    179.974
  11   18   26    3    179.974
  11   18   26   27      0.026
  11   18   26   63    179.974
  21   18   26    3      0.026
  21   18   26   27    179.974
  21   18   26   63      0.026
  46   18   26    3      0.026
  46   18   26   27    179.974
  46   18   26   63      0.026
  12   19   20    2    179.974
  12   19   20   16      0.026
  12   19   20   49      0.026
  47   19   20    2      0.026
  47   19   20   16    179.974
  47   19   20   49    179.974
  48   19   20    2      0.026
  48   19   20   16    179.974
  48   19   20   49    179.974
   3   26   27   66      0.026
   3   26   27   67      0.026
   3   26   27   68    179.974
  18   26   27   66    179.974
  18   26   27   67    179.974
  18   26   27   68      0.026
  63   26   27   66      0.026
  63   26   27   67      0.026
  63   26   27   68    179.974


CHIRAL ATOMS
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974
  63   26   27   68    179.974