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(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione ID: AN-40147
CAS:56420-45-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO)[C@@H]1O[C@H]([C@H](O)[C@@H](N)C1)C	41867
FORMULA: C27H29NO11
MASS: 543.5193
EXACT MASS: 543.1740608
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.7040     3.4580     0.0000 
   O   4    4.0000     2.6458     5.8270     0.0000 
   O   5    1.7487     3.4807     4.6354     5.5884     0.0000 
   O   6    4.3971     5.3434     3.2212     7.9891     4.0000     0.0000 
   O   7    2.9554     1.8484     2.0000     3.8718     4.4878     4.7808 
   O   8    4.8404     3.8393     1.9999     5.4711     6.1797     5.1978 
   O   9    3.4968     5.2287     5.9865     7.2312     1.7487     4.3971 
   O  10    5.3653     6.6378     4.9534     9.2439     4.3971     1.7487 
   O  11    5.3343     7.0660     7.5867     8.9991     3.5865     5.4300 
   N  12    3.4641     3.0000     6.4494     2.0000     4.6045     7.8509 
   C  13    1.0000     2.0000     2.8002     4.5826     2.0072     3.5081 
   C  14    2.7152     2.7011     1.0001     5.2424     3.6691     3.0489 
   C  15    1.7702     1.7366     1.9731     4.3583     3.0489     3.6691 
   C  16    3.0693     3.5360     1.4468     6.1533     3.5081     2.0072 
   C  17    1.7702     3.0416     2.9736     5.6095     1.7320     2.6457 
   C  18    2.6838     3.6552     2.4627     6.2941     2.6457     1.7320 
   C  19    1.0000     1.0000     3.9722     2.9999     2.6648     5.2401 
   C  20    1.7320     1.7321     4.9656     2.6457     3.0216     6.1226 
   C  21    2.6458     2.0000     5.4513     1.7320     4.0216     6.9720 
   C  22    2.9999     1.7320     5.0887     1.0000     4.6029     7.0500 
   C  23    2.6457     1.0000     4.1251     1.7320     4.3771     6.2989 
   C  24    2.0316     3.6366     3.9635     6.0315     1.0000     3.0000 
   C  25    3.1980     2.5860     1.0000     4.8448     4.4513     3.9517 
   C  26    3.5022     4.6307     3.1865     7.2579     3.0000     1.0000 
   C  27    3.0316     4.6161     4.4496     7.0315     1.7321     2.6458 
   C  28    3.6414     5.0415     4.1257     7.5889     2.6458     1.7321 
   C  29    3.4640     1.7320     4.0244     2.0000     5.2127     6.6158 
   C  30    4.1921     3.5141     0.9999     5.5626     5.3700     4.2067 
   C  31    3.6481     5.3386     5.4869     7.5849     2.0073     3.5081 
   C  32    4.6615     6.0831     4.9354     8.6252     3.5081     2.0073 
   C  33    4.6668     6.3349     6.1336     8.6217     3.0490     3.6691 
   C  34    5.1008     6.6642     5.8931     9.1006     3.6691     3.0490 
   C  35    5.4306     7.1446     7.1958     9.2833     3.7136     4.7341 
   C  36    6.1856     7.7397     6.7671    10.1855     4.7341     3.7136 
   C  37    6.4640     8.1626     7.9421    10.3513     4.7692     5.2043 
   C  38    6.7969     8.4313     7.7500    10.7699     5.2043     4.7692 
   C  39    6.2188     7.9440     8.5849     9.7490     4.4845     6.3884 
   H  40    0.8755     1.3800     2.8731     3.9757     2.3843     4.0599 
   H  41    1.4610     1.1265     2.5098     3.7650     3.0113     4.2313 
   H  42    2.2272     1.6525     1.8071     4.1292     3.6402     4.0705 
   H  43    3.5714     3.8070     1.0168     6.3594     4.1212     2.2078 
   H  44    3.5609     4.1452     1.8111     6.7693     3.7574     1.4430 
   H  45    0.8743     1.6200     4.3762     3.3532     2.2353     5.2710 
   H  46    1.4156     2.0295     4.9598     3.2657     2.4485     5.7822 
   H  47    2.1828     2.3451     5.5689     2.8113     3.1890     6.5701 
   H  48    3.2380     2.3716     5.8187     1.2347     4.6416     7.5173 
   H  49    3.3532     1.8397     4.9529     0.8743     5.0300     7.1685 
   H  50    2.6009     0.8743     3.5378     2.2901     4.3481     5.8705 
   H  51    4.1097     4.0286     0.6200     6.4387     4.8505     2.8516 
   H  52    3.8121     2.1115     4.6443     1.4956     5.5502     7.1920 
   H  53    4.0130     2.2900     4.0856     2.3715     5.7573     6.8785 
   H  54    3.1995     1.5201     3.4047     2.5558     4.9306     6.0485 
   H  55    3.5191     3.3533     6.7519     2.6200     4.4404     7.9109 
   H  56    4.0130     3.3533     6.8085     1.7733     5.2147     8.3760 
   H  57    4.7598     4.1339     1.2648     6.1475     5.8519     4.2680 
   H  58    4.0718     3.6583     0.4681     5.9008     5.0782     3.6012 
   H  59    4.3433     2.8292     5.7628     0.6200     5.9970     8.1320 
   H  60    2.3019     4.0254     5.2315     5.9918     0.6201     4.3433 
   H  61    4.5104     5.2643     2.7827     7.8997     4.3433     0.6200 
   H  62    6.5138     8.0044     6.7599    10.5068     5.1538     3.6028 
   H  63    5.4414     4.4581     2.3716     6.0157     6.7386     5.4710 
   H  64    6.9264     8.6407     8.5394    10.7589     5.2043     5.8242 
   H  65    7.4114     9.0380     8.2567    11.3878     5.8242     5.2043 
   H  66    6.5104     8.2423     8.6404    10.1541     4.7623     6.2541 
   H  67    6.7835     8.5020     9.2042    10.2355     5.0606     6.9885 
   H  68    5.9777     7.6844     8.5742     9.3675     4.2791     6.5787 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   O   9    6.1557     7.7159     0.0000 
   O  10    6.3761     6.9404     4.0692     0.0000 
   O  11    7.9474     9.4129     1.8378     4.5041     0.0000 
   N  12    4.7702     6.6755     6.0081     8.7881     7.6354     0.0000 
   C  13    2.5077     4.1820     3.6480     4.6614     5.4464     4.3588 
   C  14    1.7320     2.6457     5.1007     4.6667     6.7702     5.6294 
   C  15    1.5142     3.1479     4.6667     5.1007     6.4426     4.6001 
   C  16    2.7737     3.4219     4.6614     3.6480     6.1857     6.3181 
   C  17    3.3072     4.6965     3.0315     3.6413     4.7230     5.2342 
   C  18    3.4083     4.3891     3.6413     3.0315     5.1441     6.1242 
   C  19    2.7016     4.6963     4.3867     6.3208     6.2119     2.6457 
   C  20    3.5700     5.5674     4.6002     7.0717     6.3543     1.7320 
   C  21    3.7827     5.7115     5.5838     8.0110     7.3151     1.0000 
   C  22    3.2290     5.0306     6.2669     8.2634     8.0530     1.7321 
   C  23    2.2318     4.0455     6.1119     7.6307     7.9411     2.6457 
   C  24    4.2213     5.6917     2.0316     3.5022     3.7442     5.3207 
   C  25    1.0000     1.7320     5.9888     5.6210     7.7045     5.5835 
   C  26    4.3792     5.1778     3.5022     2.0316     4.7254     6.9662 
   C  27    5.0380     6.3200     1.7702     2.6838     3.1441     6.2716 
   C  28    5.1049     6.0950     2.6838     1.7702     3.7471     7.0315 
   C  29    2.0245     3.4715     6.9607     8.0830     8.7979     3.4641 
   C  30    1.7320     1.0000     6.8327     5.9458     8.4899     6.4867 
   C  31    5.9699     7.3371     1.0000     3.0693     2.1026     6.5769 
   C  32    6.0864     6.9320     3.0693     1.0000     3.6084     8.0110 
   C  33    6.8378     8.0601     1.7702     2.7152     1.8082     7.6096 
   C  34    6.8893     7.8775     2.7152     1.7702     2.7564     8.2726 
   C  35    7.8015     9.1025     2.0818     3.6200     1.0001     8.0880 
   C  36    7.8947     8.7656     3.6200     2.0818     3.1554     9.3383 
   C  37    8.7127     9.8954     3.1662     3.8000     1.8082     9.1730 
   C  38    8.7548     9.7411     3.8000     3.1662     2.7889     9.7525 
   C  39    8.9036    10.4017     2.7535     5.3517     0.9999     8.2680 
   H  40    2.1303     3.9713     4.0999     5.2720     5.9245     3.8795 
   H  41    1.5034     3.3893     4.7161     5.5884     6.5337     3.9909 
   H  42    0.8956     2.6146     5.2799     5.5904     7.0612     4.6428 
   H  43    2.7381     3.0113     5.2741     3.9366     6.7704     6.6940 
   H  44    3.3643     3.8088     4.7072     3.1486     6.1029     6.8839 
   H  45    3.2726     5.2530     3.9023     6.1974     5.7061     2.6008 
   H  46    3.7828     5.7770     3.9881     6.6195     5.7351     2.1828 
   H  47    4.1876     6.1835     4.6257     7.4138     6.3054     1.4156 
   H  48    4.0353     5.8851     6.1962     8.6002     7.9156     0.8743 
   H  49    3.0041     4.6665     6.7304     8.4756     8.5375     2.2900 
   H  50    1.6151     3.4390     6.0968     7.2799     7.9345     3.2380 
   H  51    2.6200     2.3715     6.0684     4.6003     7.5792     7.0042 
   H  52    2.6443     4.0271     7.2876     8.6250     9.1176     3.1995 
   H  53    2.1346     3.2219     7.5057     8.4112     9.3434     4.0130 
   H  54    1.4050     2.9417     6.6757     7.5532     8.5116     3.8121 
   H  55    5.1756     7.1220     5.7185     8.7355     7.2727     0.6200 
   H  56    5.0348     6.8698     6.6280     9.3616     8.2502     0.6200 
   H  57    2.3451     1.0811     7.2460     6.0165     8.8509     7.1058 
   H  58    2.0295     1.5967     6.4507     5.3451     8.0547     6.6581 
   H  59    3.7694     5.1982     7.6769     9.4669     9.4679     2.6200 
   H  60    5.1022     6.7988     1.2423     4.5103     3.0575     4.8366 
   H  61    4.4960     4.7150     4.9090     2.3018     6.0206     7.9180 
   H  62    8.0223     8.7579     4.1620     1.8723     3.7754     9.7515 
   H  63    2.6200     0.6200     8.2382     7.2197     9.9053     7.2765 
   H  64    9.2603    10.4838     3.5313     4.4074     1.9285     9.5009 
   H  65    9.3228    10.2536     4.4074     3.5313     3.2896    10.3704 
   H  66    9.0944    10.5074     3.0137     5.0795     1.1765     8.7387 
   H  67    9.5011    11.0158     3.3457     5.9013     1.6200     8.6950 
   H  68    8.7528    10.3322     2.6174     5.6790     1.1766     7.8181 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8002     0.0000 
   C  15    1.0417     1.0416     0.0000 
   C  16    2.0694     1.0417     1.8002     0.0000 
   C  17    1.0416     2.0693     1.8001     1.7761     0.0000 
   C  18    1.7761     1.8001     2.0693     1.0416     1.0000     0.0000 
   C  19    1.7321     3.0659     2.0246     3.6785     2.6865     3.5080 
   C  20    2.6457     4.0659     3.0245     4.6551     3.5022     4.3994 
   C  21    3.4641     4.6432     3.6212     5.3648     4.3987     5.2400 
   C  22    3.6055     4.4108     3.4683     5.2681     4.6242     5.3396 
   C  23    3.0000     3.5105     2.6422     4.4288     4.0416     4.6329 
   C  24    1.7602     3.0693     2.7087     2.6902     1.0000     1.7320 
   C  25    2.4627     1.0000     1.4467     1.9731     2.9816     2.8001 
   C  26    2.6902     2.7087     3.0693     1.7602     1.7320     1.0000 
   C  27    2.6799     3.6767     3.5322     3.0416     1.7321     2.0000 
   C  28    3.0416     3.5322     3.6767     2.6799     2.0000     1.7321 
   C  29    3.6055     3.6358     2.9829     4.6461     4.6226     5.0515 
   C  30    3.4154     1.7320     2.4292     2.4292     3.8013     3.4153 
   C  31    3.5199     4.6914     4.4557     4.0831     2.6799     3.0416 
   C  32    4.0831     4.4557     4.6914     3.5199     3.0416     2.6799 
   C  33    4.4557     5.4329     5.3321     4.6914     3.5322     3.6767 
   C  34    4.6914     5.3321     5.4329     4.4557     3.6767     3.5322 
   C  35    5.3573     6.4640     6.2879     5.7585     4.5004     4.7338 
   C  36    5.7585     6.2879     6.4640     5.3573     4.7338     4.5004 
   C  37    6.3201     7.2850     7.2070     6.4953     5.4072     5.5066 
   C  38    6.4953     7.2070     7.2850     6.3201     5.5066     5.4072 
   C  39    6.3970     7.7614     7.4060     7.1855     5.7073     6.1440 
   H  40    0.6200     1.9073     0.9087     2.4436     1.6616     2.3368 
   H  41    1.1174     1.6387     0.6200     2.4124     2.0981     2.5712 
   H  42    1.6388     1.1173     0.6200     2.0981     2.4124     2.5786 
   H  43    2.5786     1.1173     2.0980     0.6200     2.3902     1.6387 
   H  44    2.5712     1.6388     2.4124     0.6200     2.0634     1.1173 
   H  45    1.8396     3.4217     2.4031     3.8952     2.6381     3.5575 
   H  46    2.4059     4.0084     2.9870     4.4703     3.1372     4.0868 
   H  47    3.1512     4.6543     3.6153     5.1962     3.9274     4.8656 
   H  48    4.0130     5.0676     4.0714     5.8476     4.9744     5.7867 
   H  49    3.8242     4.3767     3.5160     5.3029     4.8630     5.4928 
   H  50    2.7431     2.9843     2.2035     3.9463     3.7695     4.2542 
   H  51    3.1538     1.4158     2.4523     1.4076     3.1332     2.4429 
   H  52    4.0750     4.2375     3.5367     5.2373     5.1084     5.5970 
   H  53    4.0601     3.8444     3.3302     4.8799     5.0493     5.3886 
   H  54    3.1880     3.0417     2.4609     4.0636     4.1727     4.5255 
   H  55    4.4726     5.8839     4.8433     6.4947     5.2688     6.2029 
   H  56    4.8707     6.0359     5.0244     6.7788     5.7804     6.6449 
   H  57    3.9398     2.1829     2.9898     2.6887     4.2239     3.7195 
   H  58    3.2038     1.4156     2.3113     1.9058     3.4324     2.9286 
   H  59    4.8212     5.2728     4.4663     6.2330     5.8611     6.4725 
   H  60    2.6272     4.2747     3.6688     4.0574     2.2901     3.1408 
   H  61    3.5613     2.7811     3.5421     1.7670     2.8292     1.8397 
   H  62    6.0074     6.3658     6.6378     5.3909     4.9686     4.6143 
   H  63    4.7525     3.1408     3.7276     3.8183     5.2086     4.8229 
   H  64    6.8390     7.8639     7.7499     7.0929     5.9533     6.0951 
   H  65    7.0929     7.7499     7.8639     6.8390     6.0951     5.9533 
   H  66    6.6011     7.8617     7.5846     7.2164     5.8387     6.1805 
   H  67    6.9935     8.3772     8.0080     7.8056     6.3202     6.7640 
   H  68    6.2482     7.7100     7.2762     7.2081     5.6415     6.1700 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    1.9999     1.7320     1.0000     0.0000 
   C  23    1.7320     2.0000     1.7321     1.0000     0.0000 
   C  24    3.0316     3.6358     4.6133     5.0315     4.6139     0.0000 
   C  25    3.2463     4.2073     4.5840     4.1426     3.1621     3.9704 
   C  26    4.4010     5.2342     6.1237     6.2908     5.6166     2.0000 
   C  27    4.0316     4.6111     5.5969     6.0315     5.6010     1.0001 
   C  28    4.6199     5.3246     6.2797     6.5961     6.0416     1.7321 
   C  29    2.6457     3.0000     2.6458     1.7321     1.0000     5.3218 
   C  30    4.2328     5.1794     5.4926     4.9599     3.9612     4.8012 
   C  31    4.6222     5.0282     6.0281     6.5935     6.2894     1.7603 
   C  32    5.6477     6.3208     7.2883     7.6307     7.0832     2.6903 
   C  33    5.6496     6.0698     7.0698     7.6285     7.2986     2.7088 
   C  34    6.1007     6.6503     7.6438     8.1006     7.6559     3.0694 
   C  35    6.3768     6.6673     7.6568     8.3071     8.0758     3.5980 
   C  36    7.1856     7.7287     8.7238     9.1855     8.7335     4.1541 
   C  37    7.4246     7.7436     8.7353     9.3706     9.1088     4.5640 
   C  38    7.7876     8.2252     9.2252     9.7746     9.4093     4.7958 
   C  39    7.0545     7.1075     8.0380     8.8289     8.7863     4.7208 
   H  40    1.2355     2.2155     2.9443     3.0077     2.3800     2.3204 
   H  41    1.4646     2.4558     3.0069     2.8575     2.0686     2.8770 
   H  42    2.2323     3.2028     3.6443     3.3208     2.3986     3.3288 
   H  43    4.0837     5.0776     5.7188     5.5245     4.6276     3.3101 
   H  44    4.2386     5.1994     5.9431     5.8768     5.0467     2.8477 
   H  45    0.6200     0.8743     1.8397     2.3715     2.2900     2.7737 
   H  46    1.0812     0.6200     1.5968     2.3451     2.5068     3.1392 
   H  47    1.5967     0.6200     1.0813     2.0295     2.5068     3.9267 
   H  48    2.2900     1.6200     0.6200     0.8743     1.8397     5.2236 
   H  49    2.3715     2.2900     1.6200     0.6200     0.8743     5.3686 
   H  50    1.8397     2.3716     2.2901     1.6200     0.6200     4.4491 
   H  51    4.4756     5.4749     6.0097     5.6846     4.7299     4.0839 
   H  52    2.9083     3.0634     2.5121     1.5201     1.1766     5.7476 
   H  53    3.2379     3.6200     3.2379     2.2900     1.6200     5.8041 
   H  54    2.5121     3.0634     2.9083     2.1114     1.1766     4.9375 
   H  55    2.8292     1.8397     1.4158     2.2901     3.1408     5.2377 
   H  56    3.1407     2.2900     1.4157     1.8397     2.8292     5.9105 
   H  57    4.8415     5.7943     6.1121     5.5684     4.5688     5.2189 
   H  58    4.2591     5.2398     5.6582     5.2210     4.2360     4.4253 
   H  59    3.3532     3.1408     2.2901     1.4158     1.8396     6.3644 
   H  60    3.1543     3.3684     4.3585     5.0250     4.8841     1.4158 
   H  61    5.2782     6.2064     7.0025     6.9921     6.1830     3.3533 
   H  62    7.5114     8.1093     9.0968     9.5080     9.0034     4.4907 
   H  63    5.3155     6.1869     6.3185     5.6164     4.6390     6.2080 
   H  64    7.8689     8.1315     9.1141     9.7882     9.5712     5.0788 
   H  65    8.4035     8.8452     9.8451    10.3920    10.0187     5.4049 
   H  66    7.3869     7.5084     8.4591     9.2155     9.1168     4.8773 
   H  67    7.5963     7.6032     8.5145     9.3315     9.3259     5.3307 
   H  68    6.7629     6.7400     7.6441     8.4702     8.4885     4.6425 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.6967     0.0000 
   C  27    4.6465     1.7321     0.0000 
   C  28    4.5322     1.0001     1.0000     0.0000 
   C  29    3.0244     6.0515     6.2789     6.6011     0.0000 
   C  30    0.9999     4.1811     5.3731     5.1073     3.6226     0.0000 
   C  31    5.6456     2.6903     1.0416     1.7761     7.0493     6.4007 
   C  32    5.4499     1.7603     1.7761     1.0416     7.6341     5.9334 
   C  33    6.4178     3.0694     1.8001     2.0693     8.0301     7.0917 
   C  34    6.3321     2.7088     2.0693     1.8001     8.2948     6.8841 
   C  35    7.4379     4.1541     2.7915     3.1541     8.8656     8.1435 
   C  36    7.2842     3.5980     3.1541     2.7915     9.3564     7.7662 
   C  37    8.2761     4.7958     3.6751     3.8199     9.8728     8.9161 
   C  38    8.2070     4.5640     3.8199     3.6751    10.0982     8.7450 
   C  39    8.6884     5.7128     4.1440     4.7273     9.6716     9.4840 
   H  40    2.3230     3.2838     3.2723     3.6616     3.0070     3.3186 
   H  41    1.8110     3.5630     3.7897     4.0707     2.5304     2.8095 
   H  42    1.0168     3.5692     4.1439     4.2428     2.5496     2.0127 
   H  43    1.8071     2.2140     3.6295     3.1853     4.7150     2.0126 
   H  44    2.5098     1.4462     2.9921     2.4380     5.2617     2.8095 
   H  45    3.7323     4.3688     3.7582     4.4520     3.2379     4.7299 
   H  46    4.2959     4.8553     4.0900     4.8567     3.4977     5.2902 
   H  47    4.8244     5.6495     4.8645     5.6491     3.4977     5.7986 
   H  48    4.9061     6.6909     6.2104     6.8782     2.6009     5.7659 
   H  49    3.9722     6.4704     6.3654     6.8585     1.2347     4.7068 
   H  50    2.5617     5.2510     5.4102     5.7585     0.8742     3.3423 
   H  51    1.6200     2.9968     4.4376     3.9803     4.6443     1.4157 
   H  52    3.6443     6.5951     6.7235     7.1018     0.6200     4.2301 
   H  53    3.1023     6.3853     6.7397     6.9975     0.6200     3.5406 
   H  54    2.4048     5.5241     5.8665     6.1224     0.6199     3.0204 
   H  55    5.9319     6.9904     6.1501     6.9671     4.0131     6.8669 
   H  56    5.9036     7.5111     6.8700     7.6117     3.5192     6.7657 
   H  57    1.5967     4.3844     5.7120     5.3497     4.1861     0.6200 
   H  58    1.0812     3.6295     4.9174     4.5800     4.0233     0.6200 
   H  59    4.7654     7.4557     7.3621     7.8576     1.7733     5.3958 
   H  60    5.0696     3.3533     1.8397     2.8292     5.7540     5.9829 
   H  61    3.6026     1.4158     3.1408     2.2901     6.4096     3.7400 
   H  62    7.3503     3.6573     3.5000     2.9757     9.5766     7.7587 
   H  63    2.2901     5.5499     6.7883     6.4971     4.0175     1.4158 
   H  64    8.8508     5.4049     4.2255     4.4231    10.3610     9.5087 
   H  65    8.7489     5.0788     4.4231     4.2255    10.6977     9.2550 
   H  66    8.8138     5.6573     4.1945     4.6586     9.9742     9.5671 
   H  67    9.3002     6.3271     4.7640     5.3389    10.2251    10.1011 
   H  68    8.6060     5.8341     4.1858     4.8747     9.4003     9.4411 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.0694     0.0000 
   C  33    1.0417     1.8002     0.0000 
   C  34    1.8002     1.0417     1.0416     0.0000 
   C  35    1.8377     2.7996     1.0849     1.8499     0.0000 
   C  36    2.7996     1.8377     1.8499     1.0849     2.1554     0.0000 
   C  37    2.8242     3.1971     1.8750     2.1554     1.0850     1.8750 
   C  38    3.1971     2.8242     2.1554     1.8750     1.8750     1.0850 
   C  39    3.1024     4.5094     2.7275     3.5818     1.7320     3.7623 
   H  40    4.0661     4.7032     5.0288     5.3010     5.8974     6.3716 
   H  41    4.6356     5.1049     5.5719     5.7746     6.4724     6.8303 
   H  42    5.0749     5.2413     5.9439     6.0162     6.9060     7.0342 
   H  43    4.6702     3.9428     5.2315     4.9209     6.3077     5.7673 
   H  44    4.0190     3.1505     4.5026     4.1400     5.5852     4.9709 
   H  45    4.2360     5.4527     5.2754     5.8106     5.9355     6.8927 
   H  46    4.4477     5.8290     5.4882     6.1045     6.0600     7.1770 
   H  47    5.1645     6.6139     6.1994     6.8575     6.7074     7.9227 
   H  48    6.6481     7.8922     7.6897     8.2606     8.2715     9.3412 
   H  49    6.9932     7.8994     8.0182     8.4311     8.7435     9.5135 
   H  50    6.1751     6.7956     7.1569     7.4345     7.9921     8.5003 
   H  51    5.4785     4.6957     6.0344     5.6925     7.1125     6.5032 
   H  52    7.4457     8.1401     8.4459     8.7625     9.2420     9.8330 
   H  53    7.5487     8.0195     8.5111     8.7251     9.3756     9.7742 
   H  54    6.6872     7.1462     7.6421     7.8484     8.5179     8.8977 
   H  55    6.3605     7.9141     7.3783     8.0994     7.7848     9.1488 
   H  56    7.1927     8.6002     8.2266     8.8806     8.7078     9.9488 
   H  57    6.7504     6.1054     7.3793     7.0909     8.4472     7.9195 
   H  58    5.9549     5.3693     6.5963     6.3383     7.6605     7.1956 
   H  59    7.9737     8.8987     9.0028     9.4289     9.7078    10.5117 
   H  60    1.7670     3.5613     2.7811     3.5421     3.2990     4.5652 
   H  61    4.0574     2.6272     4.2747     3.6688     5.3448     4.3139 
   H  62    3.2887     1.9465     2.4032     1.4963     2.7754     0.6200 
   H  63    7.8165     7.2864     8.4991     8.2586     9.5550     9.1082 
   H  64    3.3216     3.8171     2.4336     2.7754     1.4962     2.4337 
   H  65    3.8171     3.3216     2.7754     2.4336     2.4337     1.4962 
   H  66    3.1704     4.3074     2.5970     3.3202     1.5200     3.3416 
   H  67    3.7225     5.0868     3.3210     4.1326     2.2901     4.2145 
   H  68    3.1572     4.7839     2.9838     3.9249     2.1115     4.2323 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.0850     0.0000 
   C  39    2.0473     3.1315     0.0000 
   H  40    6.8824     7.0920     6.8524     0.0000 
   H  41    7.4374     7.5968     7.4696     0.6308     0.0000 
   H  42    7.8189     7.8763     8.0226     1.3567     0.7983     0.0000 
   H  43    7.0033     6.7647     7.7700     2.8669     2.7158     2.2317 
   H  44    6.2415     5.9743     7.0992     3.0047     3.0194     2.7159 
   H  45    6.9998     7.4282     6.5191     1.5154     1.9215     2.7173 
   H  46    7.1387     7.6422     6.4884     2.1024     2.4889     3.2792 
   H  47    7.7915     8.3461     6.9950     2.7761     3.0607     3.8172 
   H  48    9.3510     9.8451     8.6227     3.4647     3.4514     4.0198 
   H  49    9.7951    10.1499     9.3395     3.2070     2.9372     3.2613 
   H  50    8.9986     9.2301     8.8170     2.1382     1.6954     1.8674 
   H  51    7.7924     7.5197     8.5788     3.3213     3.0291     2.3777 
   H  52   10.2683    10.5410     9.9618     3.4616     3.0424     3.1393 
   H  53   10.3667    10.5505    10.2311     3.4843     2.9538     2.8229 
   H  54    9.5014     9.6750     9.4134     2.6211     2.0783     1.9787 
   H  55    8.8677     9.5007     7.8557     4.0547     4.2538     4.9575 
   H  56    9.7928    10.3708     8.8725     4.3596     4.4066     5.0054 
   H  57    9.1696     8.9294     9.8493     3.8913     3.4059     2.6135 
   H  58    8.3987     8.1891     9.0530     3.2199     2.7970     2.0396 
   H  59   10.7660    11.1395    10.2439     4.2030     3.9060     4.1567 
   H  60    4.3768     4.9162     3.9186     2.9893     3.6188     4.2589 
   H  61    5.8242     5.3767     6.9867     4.0597     4.1384     3.8641 
   H  62    2.4337     1.4962     4.3699     6.6264     7.0464     7.1846 
   H  63   10.3135    10.1079    10.8989     4.5693     3.9966     3.2143 
   H  64    0.6200     1.4963     1.8443     7.3872     7.9557     8.3652 
   H  65    1.4963     0.6200     3.4995     7.6932     8.1896     8.4495 
   H  66    1.5279     2.6062     0.6200     7.0910     7.6959     8.2044 
   H  67    2.4016     3.4740     0.6201     7.4373     8.0578     8.6232 
   H  68    2.6111     3.6865     0.6200     6.6633     7.2893     7.8855 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7984     0.0000 
   H  45    4.3628     4.4108     0.0000 
   H  46    4.9463     4.9747     0.5870     0.0000 
   H  47    5.6428     5.7213     1.3134     0.7970     0.0000 
   H  48    6.1644     6.4391     2.4522     2.2128     1.6310     0.0000 
   H  49    5.4929     5.9209     2.8315     2.8867     2.6367     1.4157 
   H  50    4.0956     4.5663     2.4522     2.7884     2.9379     2.4523 
   H  51    0.8091     1.5532     4.8365     5.4234     6.0675     6.3976 
   H  52    5.3247     5.8551     3.4558     3.6211     3.4820     2.3258 
   H  53    4.8726     5.4832     3.8389     4.1143     4.1143     3.1407 
   H  54    4.1084     4.6754     3.1297     3.4820     3.6211     2.9814 
   H  55    6.9129     7.0355     2.6458     2.1355     1.3414     1.4674 
   H  56    7.1222     7.3587     3.1644     2.7806     2.0285     1.0000 
   H  57    2.1704     2.9552     5.3273     5.8925     6.4130     6.3803 
   H  58    1.4284     2.2261     4.7002     5.2779     5.8516     5.9872 
   H  59    6.3806     6.8529     3.7759     3.7574     3.3700     1.8397 
   H  60    4.6755     4.2581     2.6601     2.7619     3.4338     4.9744 
   H  61    1.8022     1.1483     5.3808     5.9203     6.6929     7.5206 
   H  62    5.7466     4.9492     7.2582     7.5765     8.3379     9.7104 
   H  63    3.3436     4.1377     5.8697     6.3959     6.8027     6.4767 
   H  64    7.6083     6.8510     7.4177     7.5191     8.1405     9.7251 
   H  65    7.2603     6.4648     8.0473     8.2621     8.9648    10.4651 
   H  66    7.7818     7.0772     6.8761     6.8884     7.4343     9.0538 
   H  67    8.3899     7.7174     7.0475     6.9867     7.4580     9.0889 
   H  68    7.8077     7.1750     6.2038     6.1252     6.5848     8.2158 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.4158     0.0000 
   H  51    5.5644     4.1486     0.0000 
   H  52    0.9138     1.3470     5.2642     0.0000 
   H  53    1.7321     1.4157     4.6987     0.8768     0.0000 
   H  54    1.7270     0.6949     4.0246     1.2399     0.8768     0.0000 
   H  55    2.8736     3.7059     7.2829     3.7870     4.5801     4.3170 
   H  56    2.2900     3.4458     7.3818     3.1552     4.0130     3.9474 
   H  57    5.2986     3.9490     1.4196     4.7843     4.0560     3.5953 
   H  58    5.0314     3.6293     0.7966     4.6410     4.0129     3.4067 
   H  59    1.0000     2.2900     6.3815     1.1752     1.9999     2.3825 
   H  60    5.4894     4.8983     5.4228     6.0607     6.3128     5.5005 
   H  61    7.0572     5.7117     2.3456     7.0034     6.6226     5.8214 
   H  62    9.8056     8.7336     6.4447    10.0758     9.9659     9.0924 
   H  63    5.2301     4.0385     2.6200     4.5499     3.7162     3.5140 
   H  64   10.2330     9.4872     8.4003    10.7380    10.8681    10.0083 
   H  65   10.7639     9.8313     7.9992    11.1465    11.1431    10.2670 
   H  66    9.7067     9.1104     8.5897    10.2933    10.5185     9.6845 
   H  67    9.8551     9.3761     9.1988    10.4992    10.7915     9.9821 
   H  68    9.0002     8.5586     8.6129     9.6590     9.9742     9.1764 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    1.0739     0.0000 
   H  57    7.4869     7.3799     0.0000 
   H  58    6.9932     6.9844     0.7971     0.0000 
   H  59    3.2401     2.3716     5.9564     5.7874     0.0000 
   H  60    4.5978     5.4553     6.4572     5.6789     6.4346     0.0000 
   H  61    8.0256     8.4166     3.7437     3.1235     7.9962     4.7432 
   H  62    9.5903    10.3562     7.8641     7.1699    10.8056     5.0382 
   H  63    7.7309     7.4559     1.2046     1.9204     5.7112     7.3558 
   H  64    9.1647    10.1192     9.7720     8.9979    11.1928     4.7673 
   H  65   10.1147    10.9889     9.4151     8.6881    11.7546     5.5339 
   H  66    8.3487     9.3489     9.8999     9.1075    10.6311     4.2327 
   H  67    8.2575     9.2915    10.4687     9.6722    10.7438     4.4817 
   H  68    7.3820     8.4149     9.8378     9.0409     9.8807     3.6831 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.1722     0.0000 
   H  63    4.9480     9.0638     0.0000 
   H  64    6.4442     2.9537    10.9099     0.0000 
   H  65    5.7992     1.7090    10.6024     1.7092     0.0000 
   H  66    6.8648     3.9308    10.9826     1.2403     2.9259     0.0000 
   H  67    7.5902     4.8066    11.5156     2.0515     3.7597     0.8768 
   H  68    7.1605     4.8488    10.8501     2.4563     4.0868     1.2400 

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



ATOMIC CHARGES
   O   1   -0.3432181586
   O   2   -0.3457048358
   O   3   -0.3805523106
   O   4   -0.3876951548
   O   5   -0.5056618305
   O   6   -0.5057462234
   O   7   -0.2918829158
   O   8   -0.3874209389
   O   9   -0.2863576421
   O  10   -0.2864820961
   O  11   -0.4943769270
   N  12   -0.3249302542
   C  13    0.0933904181
   C  14    0.1325473275
   C  15    0.0140899770
   C  16    0.0123317847
   C  17    0.0302006322
   C  18    0.0070306118
   C  19    0.1618490532
   C  20    0.0161321399
   C  21    0.0381577676
   C  22    0.0963372573
   C  23    0.0861328947
   C  24    0.1344642272
   C  25    0.1900374902
   C  26    0.1321756429
   C  27    0.0784225189
   C  28    0.0782192744
   C  29   -0.0360977478
   C  30    0.1051491138
   C  31    0.2016372070
   C  32    0.1982470926
   C  33    0.0747577237
   C  34    0.0367288125
   C  35    0.1315809641
   C  36   -0.0500004844
   C  37   -0.0192021144
   C  38   -0.0575928780
   C  39    0.0788165219
   H  40    0.0649455388
   H  41    0.0325717404
   H  42    0.0325717404
   H  43    0.0346573995
   H  44    0.0346573995
   H  45    0.0910256567
   H  46    0.0329884671
   H  47    0.0329884671
   H  48    0.0486008888
   H  49    0.0634565937
   H  50    0.0620372689
   H  51    0.2107535229
   H  52    0.0255353938
   H  53    0.0255353938
   H  54    0.0255353938
   H  55    0.1185505737
   H  56    0.1185505737
   H  57    0.0637361705
   H  58    0.0637361705
   H  59    0.2099562896
   H  60    0.2921763361
   H  61    0.2921747629
   H  62    0.0624827505
   H  63    0.2099694077
   H  64    0.0654211947
   H  65    0.0618904074
   H  66    0.0659935189
   H  67    0.0659935189
   H  68    0.0659935189


BOND ANGLES
  13    1   19   C3   O3   C3    120.004
  19    2   23   C3   O3   C3    119.996
  14    3   51   C3   O3   HO    119.995
  22    4   59   C3   O3   HO    119.998
  24    5   60  Car   O3   HO    119.997
  26    6   61  Car   O3   HO    120.002
  30    8   63   C3   O3   HO    120.010
  35   11   39  Car   O3   C3    120.002
  21   12   55   C3   N3   HC    120.004
  21   12   56   C3   N3   HC    120.000
  55   12   56   HC   N3   HC    119.997
   1   13   15   O3   C3   C3    120.219
   1   13   17   O3   C3  Car    120.227
   1   13   40   O3   C3   HC     60.115
  15   13   17   C3   C3  Car    119.554
  15   13   40   C3   C3   HC     60.104
  17   13   40  Car   C3   HC    179.657
   3   14   15   O3   C3   C3    150.220
   3   14   16   O3   C3   C3     90.220
   3   14   25   O3   C3   C2     59.997
  15   14   16   C3   C3   C3    119.560
  15   14   25   C3   C3   C2     90.223
  16   14   25   C3   C3   C2    150.217
  13   15   14   C3   C3   C3    119.560
  13   15   41   C3   C3   HC     80.149
  13   15   42   C3   C3   HC    160.293
  14   15   41   C3   C3   HC    160.291
  14   15   42   C3   C3   HC     80.147
  41   15   42   HC   C3   HC     80.144
  14   16   18   C3   C3  Car    119.554
  14   16   43   C3   C3   HC     80.143
  14   16   44   C3   C3   HC    160.296
  18   16   43  Car   C3   HC    160.304
  18   16   44  Car   C3   HC     80.151
  43   16   44   HC   C3   HC     80.153
  13   17   18   C3  Car  Car    120.886
  13   17   24   C3  Car  Car    119.113
  18   17   24  Car  Car  Car    120.001
  16   18   17   C3  Car  Car    120.886
  16   18   26   C3  Car  Car    119.113
  17   18   26  Car  Car  Car    120.001
   1   19    2   O3   C3   O3    119.996
   1   19   20   O3   C3   C3    119.998
   1   19   45   O3   C3   HC     59.994
   2   19   20   O3   C3   C3    120.006
   2   19   45   O3   C3   HC    179.974
  20   19   45   C3   C3   HC     60.004
  19   20   21   C3   C3   C3    119.998
  19   20   46   C3   C3   HC     80.004
  19   20   47   C3   C3   HC    159.999
  21   20   46   C3   C3   HC    159.998
  21   20   47   C3   C3   HC     80.002
  46   20   47   HC   C3   HC     79.996
  12   21   20   N3   C3   C3    119.998
  12   21   22   N3   C3   C3    120.006
  12   21   48   N3   C3   HC     60.000
  20   21   22   C3   C3   C3    119.996
  20   21   48   C3   C3   HC    179.974
  22   21   48   C3   C3   HC     60.005
   4   22   21   O3   C3   C3    119.996
   4   22   23   O3   C3   C3    119.998
   4   22   49   O3   C3   HC     59.994
  21   22   23   C3   C3   C3    120.006
  21   22   49   C3   C3   HC    179.974
  23   22   49   C3   C3   HC     60.004
   2   23   22   O3   C3   C3    119.998
   2   23   29   O3   C3   C3    119.996
   2   23   50   O3   C3   HC     60.002
  22   23   29   C3   C3   C3    120.006
  22   23   50   C3   C3   HC    179.974
  29   23   50   C3   C3   HC     59.993
   5   24   17   O3  Car  Car    120.001
   5   24   27   O3  Car  Car    119.998
  17   24   27  Car  Car  Car    120.001
   7   25   14   O2   C2   C3    119.995
   7   25   30   O2   C2   C3    120.004
  14   25   30   C3   C2   C3    120.001
   6   26   18   O3  Car  Car    120.001
   6   26   28   O3  Car  Car    119.998
  18   26   28  Car  Car  Car    120.001
  24   27   28  Car  Car  Car    119.998
  24   27   31  Car  Car   C2    119.116
  28   27   31  Car  Car   C2    120.886
  26   28   27  Car  Car  Car    119.998
  26   28   32  Car  Car   C2    119.116
  27   28   32  Car  Car   C2    120.886
  23   29   52   C3   C3   HC     89.998
  23   29   53   C3   C3   HC    179.974
  23   29   54   C3   C3   HC     90.006
  52   29   53   HC   C3   HC     89.992
  52   29   54   HC   C3   HC    179.974
  53   29   54   HC   C3   HC     90.005
   8   30   25   O3   C3   C2    120.001
   8   30   57   O3   C3   HC     79.989
   8   30   58   O3   C3   HC    159.997
  25   30   57   C2   C3   HC    160.010
  25   30   58   C2   C3   HC     80.002
  57   30   58   HC   C3   HC     80.008
   9   31   27   O2   C2  Car    120.222
   9   31   33   O2   C2  Car    120.225
  27   31   33  Car   C2  Car    119.554
  10   32   28   O2   C2  Car    120.222
  10   32   34   O2   C2  Car    120.225
  28   32   34  Car   C2  Car    119.554
  31   33   34   C2  Car  Car    119.560
  31   33   35   C2  Car  Car    119.556
  34   33   35  Car  Car  Car    120.884
  32   34   33   C2  Car  Car    119.560
  32   34   36   C2  Car  Car    119.556
  33   34   36  Car  Car  Car    120.884
  11   35   33   O3  Car  Car    120.225
  11   35   37   O3  Car  Car    120.215
  33   35   37  Car  Car  Car    119.560
  34   36   38  Car  Car  Car    119.560
  34   36   62  Car  Car   HC    120.228
  38   36   62  Car  Car   HC    120.212
  35   37   38  Car  Car  Car    119.556
  35   37   64  Car  Car   HC    120.219
  38   37   64  Car  Car   HC    120.225
  36   38   37  Car  Car  Car    119.556
  36   38   65  Car  Car   HC    120.219
  37   38   65  Car  Car   HC    120.225
  11   39   66   O3   C3   HC     90.003
  11   39   67   O3   C3   HC    179.974
  11   39   68   O3   C3   HC     90.010
  66   39   67   HC   C3   HC     89.995
  66   39   68   HC   C3   HC    179.974
  67   39   68   HC   C3   HC     89.992


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


CHIRAL ATOMS
  64   37   38   65      0.026
  64   37   38   65      0.026
  64   37   38   65      0.026
  64   37   38   65      0.026
  64   37   38   65      0.026
  64   37   38   65      0.026