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(7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride
(7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride ID: AN-9538
CAS:56390-08-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C)C1OC(C(O)C(N)C1)C	3085106
FORMULA: C27H30ClNO10
MASS: 563.9808
EXACT MASS: 563.1558238
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.9545     0.0000 
   O   3    7.4024     1.7320     0.0000 
   O   4    4.1778     3.7040     3.4580     0.0000 
   O   5    9.9378     4.0000     2.6458     5.8270     0.0000 
   O   6    6.9111     1.7488     3.4808     4.6354     5.5885     0.0000 
   O   7    2.9804     4.3972     5.3435     3.2212     7.9892     4.0000 
   O   8    6.1751     2.9554     1.8484     2.0000     3.8718     4.4879 
   O   9    7.3639     3.4969     5.2288     5.9865     7.2313     1.7487 
   O  10    3.8306     5.3653     6.6379     4.9534     9.2440     4.3971 
   O  11    8.2280     5.3343     7.0660     7.5865     8.9992     3.5864 
   N  12   10.2517     3.4641     3.0000     6.4494     2.0000     4.6046 
   C  13    5.9664     1.0001     2.0000     2.8001     4.5826     2.0074 
   C  14    4.7086     2.7152     2.7011     1.0000     5.2424     3.6691 
   C  15    5.6829     1.7702     1.7366     1.9731     4.3583     3.0490 
   C  16    3.9349     3.0693     3.5360     1.4467     6.1533     3.5081 
   C  17    5.3602     1.7702     3.0416     2.9735     5.6095     1.7321 
   C  18    4.3602     2.6838     3.6552     2.4626     6.2941     2.6458 
   C  19    7.6133     0.9999     1.0000     3.9721     3.0001     2.6648 
   C  20    8.5867     1.7320     1.7321     4.9656     2.6457     3.0217 
   C  21    9.2914     2.6457     2.0000     5.4513     1.7321     4.0216 
   C  22    9.1192     2.9999     1.7320     5.0888     1.0000     4.6030 
   C  23    8.2094     2.6457     1.0000     4.1251     1.7320     4.3772 
   C  24    5.9197     2.0317     3.6367     3.9635     6.0316     1.0000 
   C  25    5.1762     3.1980     2.5860     1.0000     4.8448     4.4513 
   C  26    3.9500     3.5023     4.6307     3.1865     7.2580     3.0000 
   C  27    5.6245     3.0316     4.6161     4.4495     7.0315     1.7320 
   C  28    4.6813     3.6414     5.0415     4.1256     7.5889     2.6457 
   C  29    8.1990     3.4640     1.7320     4.0244     2.0000     5.2128 
   C  30    4.8038     4.1921     3.5141     1.0000     5.5626     5.3701 
   C  31    6.4418     3.6481     5.3386     5.4868     7.5849     2.0073 
   C  32    4.6242     4.6615     6.0831     4.9353     8.6252     3.5081 
   C  33    6.4213     4.6668     6.3349     6.1335     8.6217     3.0489 
   C  34    5.5775     5.1008     6.6642     5.8930     9.1006     3.6691 
   C  35    7.4114     5.4307     7.1447     7.1958     9.2834     3.7136 
   C  36    5.8290     6.1858     7.7398     6.7671    10.1856     4.7342 
   C  37    7.6238     6.4640     8.1626     7.9420    10.3513     4.7691 
   C  38    6.8975     6.7969     8.4313     7.7499    10.7699     5.2042 
   C  39    9.1317     6.2189     7.9441     8.5849     9.7491     4.4845 
   H  40    6.3783     0.8754     1.3800     2.8731     3.9758     2.3843 
   H  41    6.3028     1.4609     1.1265     2.5098     3.7651     3.0113 
   H  42    5.8113     2.2271     1.6525     1.8071     4.1293     3.6402 
   H  43    3.5957     3.5713     3.8070     1.0168     6.3595     4.1212 
   H  44    3.3952     3.5609     4.1452     1.8110     6.7693     3.7575 
   H  45    7.8059     0.8743     1.6200     4.3762     3.3532     2.2354 
   H  46    8.3692     1.4156     2.0295     4.9598     3.2657     2.4486 
   H  47    9.1158     2.1828     2.3451     5.5689     2.8113     3.1891 
   H  48    9.7543     3.2380     2.3716     5.8187     1.2347     4.6417 
   H  49    9.6923     3.3532     2.2901     5.6926     0.8743     4.8425 
   H  50    7.6565     2.6008     0.8742     3.5378     2.2901     4.3481 
   H  51    3.5593     4.1097     4.0286     0.6199     6.4387     4.8506 
   H  52    8.8183     3.8121     2.1115     4.6443     1.4956     5.5503 
   H  53    8.2538     4.0130     2.2900     4.0856     2.3715     5.7574 
   H  54    7.5798     3.1994     1.5200     3.4046     2.5559     4.9306 
   H  55   10.4253     3.5191     3.3533     6.7519     2.6200     4.4405 
   H  56   10.7020     4.0130     3.3533     6.8085     1.7733     5.2147 
   H  57    5.4013     4.2949     3.3682     1.5679     5.1823     5.6225 
   H  58    4.6665     4.8099     4.1066     1.4158     6.0481     5.9530 
   H  59    4.2127     4.1799     3.7580     0.5573     5.9833     5.1800 
   H  60    9.9206     4.3433     2.8292     5.7628     0.6200     5.9971 
   H  61    7.3008     2.3019     4.0254     5.2315     5.9918     0.6200 
   H  62    2.5678     4.5104     5.2643     2.7826     7.8997     4.3433 
   H  63    5.4414     6.5138     8.0044     6.7598    10.5068     5.1537 
   H  64    8.2244     6.9265     8.6408     8.5393    10.7590     5.2043 
   H  65    7.1435     7.4115     9.0381     8.2567    11.3879     5.8242 
   H  66    8.8978     6.5105     8.2424     8.6404    10.1542     4.7623 
   H  67    9.7014     6.7835     8.5020     9.2041    10.2355     5.0605 
   H  68    9.4008     5.9776     7.6843     8.5741     9.3675     4.2790 
   H  69    1.0000     7.1545     7.8153     4.8065    10.4145     6.8620 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.7809     0.0000 
   O   9    4.3971     6.1558     0.0000 
   O  10    1.7487     6.3762     4.0692     0.0000 
   O  11    5.4299     7.9474     1.8377     4.5039     0.0000 
   N  12    7.8509     4.7702     6.0082     8.7882     7.6355     0.0000 
   C  13    3.5080     2.5077     3.6481     4.6614     5.4464     4.3589 
   C  14    3.0490     1.7320     5.1008     4.6668     6.7702     5.6294 
   C  15    3.6691     1.5142     4.6668     5.1008     6.4426     4.6001 
   C  16    2.0073     2.7737     4.6615     3.6481     6.1856     6.3181 
   C  17    2.6458     3.3072     3.0316     3.6414     4.7230     5.2342 
   C  18    1.7321     3.4083     3.6414     3.0316     5.1441     6.1242 
   C  19    5.2400     2.7016     4.3867     6.3207     6.2118     2.6458 
   C  20    6.1226     3.5700     4.6003     7.0718     6.3543     1.7320 
   C  21    6.9720     3.7827     5.5838     8.0110     7.3150     1.0000 
   C  22    7.0501     3.2290     6.2670     8.2635     8.0531     1.7321 
   C  23    6.2989     2.2318     6.1120     7.6308     7.9411     2.6457 
   C  24    3.0000     4.2214     2.0316     3.5022     3.7440     5.3208 
   C  25    3.9518     1.0000     5.9889     5.6211     7.7045     5.5835 
   C  26    1.0000     4.3793     3.5022     2.0316     4.7253     6.9662 
   C  27    2.6457     5.0380     1.7702     2.6838     3.1440     6.2716 
   C  28    1.7320     5.1049     2.6838     1.7702     3.7470     7.0315 
   C  29    6.6159     2.0245     6.9608     8.0831     8.7979     3.4641 
   C  30    4.2068     1.7320     6.8328     5.9459     8.4899     6.4867 
   C  31    3.5080     5.9699     1.0001     3.0692     2.1026     6.5770 
   C  32    2.0072     6.0864     3.0693     1.0000     3.6083     8.0110 
   C  33    3.6691     6.8378     1.7702     2.7152     1.8081     7.6096 
   C  34    3.0489     6.8893     2.7152     1.7702     2.7563     8.2726 
   C  35    4.7341     7.8016     2.0818     3.6200     1.0000     8.0881 
   C  36    3.7135     7.8948     3.6201     2.0817     3.1554     9.3384 
   C  37    5.2042     8.7127     3.1661     3.7999     1.8081     9.1730 
   C  38    4.7691     8.7548     3.7999     3.1661     2.7888     9.7525 
   C  39    6.3884     8.9037     2.7535     5.3517     1.0000     8.2681 
   H  40    4.0599     2.1304     4.0999     5.2720     5.9244     3.8795 
   H  41    4.2313     1.5035     4.7161     5.5884     6.5336     3.9909 
   H  42    4.0705     0.8957     5.2799     5.5904     7.0611     4.6428 
   H  43    2.2078     2.7381     5.2741     3.9366     6.7702     6.6940 
   H  44    1.4431     3.3643     4.7073     3.1487     6.1029     6.8839 
   H  45    5.2710     3.2726     3.9024     6.1975     5.7061     2.6008 
   H  46    5.7822     3.7828     3.9882     6.6196     5.7351     2.1828 
   H  47    6.5702     4.1876     4.6258     7.4139     6.3054     1.4156 
   H  48    7.5174     4.0353     6.1962     8.6002     7.9156     0.8743 
   H  49    7.5449     3.8481     6.4397     8.6905     8.1833     1.2346 
   H  50    5.8705     1.6151     6.0968     7.2799     7.9344     3.2380 
   H  51    2.8517     2.6200     6.0685     4.6004     7.5791     7.0042 
   H  52    7.1921     2.6443     7.2877     8.6251     9.1176     3.1995 
   H  53    6.8785     2.1346     7.5058     8.4113     9.3434     4.0130 
   H  54    6.0484     1.4048     6.6757     7.5531     8.5115     3.8121 
   H  55    7.9110     5.1756     5.7186     8.7355     7.2727     0.6200 
   H  56    8.3760     5.0348     6.6281     9.3616     8.2503     0.6200 
   H  57    4.7891     1.5200     7.1640     6.5188     8.8693     6.2661 
   H  58    4.4712     2.2901     7.3757     6.2200     8.9984     7.0600 
   H  59    3.6369     2.1115     6.5438     5.3834     8.1401     6.7574 
   H  60    8.1321     3.7694     7.6770     9.4670     9.4679     2.6200 
   H  61    4.3433     5.1022     1.2424     4.5104     3.0575     4.8366 
   H  62    0.6201     4.4960     4.9090     2.3019     6.0205     7.9180 
   H  63    3.6027     8.0223     4.1619     1.8722     3.7753     9.7515 
   H  64    5.8242     9.2604     3.5313     4.4073     1.9286     9.5011 
   H  65    5.2043     9.3229     4.4074     3.5313     3.2896    10.3705 
   H  66    6.2541     9.0945     3.0137     5.0795     1.1766     8.7388 
   H  67    6.9885     9.5011     3.3456     5.9013     1.6200     8.6950 
   H  68    6.5785     8.7527     2.6173     5.6788     1.1766     7.8182 
   H  69    2.8647     6.7672     7.0749     3.2404     7.7365    10.5505 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8001     0.0000 
   C  15    1.0416     1.0416     0.0000 
   C  16    2.0693     1.0417     1.8002     0.0000 
   C  17    1.0416     2.0693     1.8001     1.7761     0.0000 
   C  18    1.7760     1.8001     2.0693     1.0416     1.0000     0.0000 
   C  19    1.7320     3.0658     2.0245     3.6784     2.6863     3.5079 
   C  20    2.6458     4.0659     3.0245     4.6551     3.5022     4.3994 
   C  21    3.4641     4.6432     3.6212     5.3647     4.3987     5.2400 
   C  22    3.6056     4.4108     3.4683     5.2681     4.6242     5.3396 
   C  23    3.0001     3.5105     2.6422     4.4288     4.0416     4.6329 
   C  24    1.7603     3.0694     2.7088     2.6903     1.0001     1.7321 
   C  25    2.4626     1.0000     1.4467     1.9731     2.9816     2.8001 
   C  26    2.6902     2.7088     3.0694     1.7603     1.7321     1.0001 
   C  27    2.6799     3.6767     3.5322     3.0416     1.7321     2.0000 
   C  28    3.0415     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    3.4153     1.7320     2.4292     2.4292     3.8013     3.4153 
   C  31    3.5199     4.6913     4.4557     4.0831     2.6799     3.0415 
   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    4.6913     5.3321     5.4329     4.4557     3.6767     3.5322 
   C  35    5.3574     6.4641     6.2880     5.7586     4.5005     4.7339 
   C  36    5.7586     6.2880     6.4641     5.3574     4.7340     4.5005 
   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    6.3972     7.7615     7.4061     7.1856     5.7074     6.1441 
   H  40    0.6200     1.9073     0.9087     2.4435     1.6616     2.3367 
   H  41    1.1173     1.6387     0.6200     2.4124     2.0980     2.5711 
   H  42    1.6387     1.1172     0.6199     2.0980     2.4123     2.5785 
   H  43    2.5785     1.1174     2.0981     0.6200     2.3901     1.6387 
   H  44    2.5711     1.6388     2.4124     0.6200     2.0634     1.1173 
   H  45    1.8397     3.4217     2.4031     3.8952     2.6381     3.5575 
   H  46    2.4060     4.0084     2.9870     4.4703     3.1372     4.0868 
   H  47    3.1513     4.6543     3.6153     5.1962     3.9274     4.8656 
   H  48    4.0131     5.0676     4.0714     5.8476     4.9744     5.7867 
   H  49    4.0601     4.9881     4.0205     5.8140     5.0515     5.8212 
   H  50    2.7430     2.9843     2.2034     3.9462     3.7694     4.2541 
   H  51    3.1537     1.4158     2.4523     1.4076     3.1332     2.4429 
   H  52    4.0751     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    3.1879     3.0415     2.4607     4.0635     4.1726     4.5253 
   H  55    4.4727     5.8839     4.8433     6.4947     5.2688     6.2029 
   H  56    4.8708     6.0359     5.0244     6.7788     5.7804     6.6449 
   H  57    3.6249     2.1114     2.5918     2.9412     4.1492     3.8790 
   H  58    4.0176     2.2901     3.0442     2.8550     4.3476     3.8782 
   H  59    3.3103     1.5201     2.4194     1.9799     3.5287     3.0084 
   H  60    4.8213     5.2728     4.4663     6.2330     5.8611     6.4725 
   H  61    2.6272     4.2747     3.6688     4.0574     2.2901     3.1408 
   H  62    3.5612     2.7811     3.5421     1.7670     2.8292     1.8397 
   H  63    6.0073     6.3658     6.6378     5.3909     4.9686     4.6143 
   H  64    6.8391     7.8640     7.7500     7.0929     5.9534     6.0952 
   H  65    7.0929     7.7500     7.8640     6.8391     6.0952     5.9534 
   H  66    6.6012     7.8618     7.5847     7.2165     5.8388     6.1806 
   H  67    6.9935     8.3772     8.0080     7.8056     6.3202     6.7640 
   H  68    6.2482     7.7100     7.2761     7.2081     5.6415     6.1699 
   H  69    6.2001     5.1795     6.0788     4.2810     5.4578     4.4796 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    1.7321     0.9999     0.0000 
   C  22    2.0000     1.7320     1.0001     0.0000 
   C  23    1.7321     2.0000     1.7321     1.0000     0.0000 
   C  24    3.0315     3.6359     4.6133     5.0316     4.6140     0.0000 
   C  25    3.2463     4.2073     4.5840     4.1426     3.1621     3.9705 
   C  26    4.4009     5.2343     6.1237     6.2909     5.6167     2.0000 
   C  27    4.0315     4.6111     5.5968     6.0315     5.6010     1.0000 
   C  28    4.6197     5.3246     6.2796     6.5961     6.0416     1.7320 
   C  29    2.6458     3.0000     2.6458     1.7321     1.0000     5.3219 
   C  30    4.2327     5.1794     5.4926     4.9599     3.9612     4.8013 
   C  31    4.6221     5.0282     6.0281     6.5936     6.2894     1.7602 
   C  32    5.6475     6.3208     7.2882     7.6307     7.0832     2.6902 
   C  33    5.6495     6.0698     7.0697     7.6285     7.2986     2.7087 
   C  34    6.1006     6.6503     7.6438     8.1006     7.6559     3.0693 
   C  35    6.3768     6.6674     7.6568     8.3072     8.0759     3.5980 
   C  36    7.1856     7.7288     8.7238     9.1856     8.7336     4.1542 
   C  37    7.4245     7.7436     8.7352     9.3706     9.1088     4.5639 
   C  38    7.7875     8.2252     9.2251     9.7746     9.4093     4.7957 
   C  39    7.0545     7.1076     8.0380     8.8290     8.7864     4.7208 
   H  40    1.2355     2.2155     2.9443     3.0077     2.3801     2.3204 
   H  41    1.4645     2.4558     3.0069     2.8575     2.0687     2.8770 
   H  42    2.2322     3.2028     3.6443     3.3209     2.3987     3.3288 
   H  43    4.0836     5.0776     5.7188     5.5245     4.6277     3.3101 
   H  44    4.2385     5.1994     5.9431     5.8768     5.0467     2.8477 
   H  45    0.6199     0.8743     1.8396     2.3715     2.2900     2.7737 
   H  46    1.0813     0.6200     1.5967     2.3451     2.5068     3.1393 
   H  47    1.5968     0.6200     1.0812     2.0295     2.5068     3.9268 
   H  48    2.2902     1.6200     0.6201     0.8743     1.8397     5.2236 
   H  49    2.3716     1.8396     0.8743     0.6200     1.6200     5.3683 
   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     4.0840 
   H  52    2.9084     3.0634     2.5122     1.5201     1.1766     5.7477 
   H  53    3.2380     3.6200     3.2380     2.2900     1.6200     5.8042 
   H  54    2.5121     3.0634     2.9084     2.1115     1.1766     4.9375 
   H  55    2.8293     1.8397     1.4157     2.2901     3.1408     5.2378 
   H  56    3.1408     2.2900     1.4158     1.8397     2.8292     5.9105 
   H  57    4.1891     5.0848     5.2875     4.6640     3.6670     5.1423 
   H  58    4.8472     5.7870     6.0705     5.4971     4.4973     5.3457 
   H  59    4.3650     5.3448     5.7575     5.3120     4.3249     4.5201 
   H  60    3.3533     3.1408     2.2902     1.4158     1.8396     6.3645 
   H  61    3.1542     3.3684     4.3585     5.0250     4.8841     1.4158 
   H  62    5.2780     6.2064     7.0025     6.9921     6.1830     3.3533 
   H  63    7.5113     8.1093     9.0967     9.5080     9.0034     4.4906 
   H  64    7.8689     8.1316     9.1141     9.7883     9.5713     5.0788 
   H  65    8.4034     8.8453     9.8451    10.3921    10.0188     5.4049 
   H  66    7.3869     7.5085     8.4591     9.2156     9.1169     4.8773 
   H  67    7.5962     7.6032     8.5144     9.3315     9.3259     5.3307 
   H  68    6.7628     6.7400     7.6440     8.4702     8.4884     4.6424 
   H  69    7.9059     8.8459     9.6212     9.5468     8.6832     5.8623 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.6968     0.0000 
   C  27    4.6465     1.7320     0.0000 
   C  28    4.5322     1.0000     1.0000     0.0000 
   C  29    3.0244     6.0515     6.2789     6.6011     0.0000 
   C  30    0.9999     4.1812     5.3731     5.1073     3.6226     0.0000 
   C  31    5.6456     2.6901     1.0416     1.7760     7.0493     6.4007 
   C  32    5.4499     1.7602     1.7761     1.0416     7.6341     5.9334 
   C  33    6.4178     3.0693     1.8001     2.0693     8.0301     7.0917 
   C  34    6.3321     2.7087     2.0693     1.8001     8.2948     6.8841 
   C  35    7.4380     4.1541     2.7916     3.1541     8.8657     8.1436 
   C  36    7.2843     3.5980     3.1542     2.7916     9.3565     7.7663 
   C  37    8.2761     4.7957     3.6751     3.8199     9.8728     8.9161 
   C  38    8.2070     4.5639     3.8199     3.6751    10.0982     8.7450 
   C  39    8.6885     5.7128     4.1440     4.7274     9.6717     9.4841 
   H  40    2.3231     3.2838     3.2722     3.6615     3.0071     3.3186 
   H  41    1.8111     3.5630     3.7896     4.0707     2.5305     2.8095 
   H  42    1.0168     3.5692     4.1438     4.2427     2.5497     2.0127 
   H  43    1.8071     2.2140     3.6295     3.1852     4.7150     2.0127 
   H  44    2.5098     1.4462     2.9921     2.4380     5.2617     2.8095 
   H  45    3.7323     4.3689     3.7582     4.4520     3.2379     4.7299 
   H  46    4.2959     4.8554     4.0900     4.8567     3.4977     5.2902 
   H  47    4.8244     5.6496     4.8645     5.6491     3.4977     5.7986 
   H  48    4.9061     6.6910     6.2104     6.8782     2.6009     5.7659 
   H  49    4.7546     6.7496     6.3631     6.9898     2.2901     5.5794 
   H  50    2.5616     5.2510     5.4101     5.7584     0.8743     3.3423 
   H  51    1.6200     2.9969     4.4376     3.9803     4.6443     1.4157 
   H  52    3.6443     6.5952     6.7235     7.1018     0.6200     4.2301 
   H  53    3.1023     6.3853     6.7397     6.9975     0.6200     3.5406 
   H  54    2.4046     5.5240     5.8664     6.1223     0.6200     3.0202 
   H  55    5.9319     6.9905     6.1501     6.9671     4.0131     6.8669 
   H  56    5.9036     7.5111     6.8700     7.6117     3.5192     6.7657 
   H  57    1.1765     4.7016     5.7880     5.5974     3.2004     0.6200 
   H  58    1.6200     4.5666     5.8642     5.5252     4.0735     0.6201 
   H  59    1.1766     3.6917     5.0008     4.6483     4.0955     0.6200 
   H  60    4.7654     7.4558     7.3621     7.8576     1.7733     5.3958 
   H  61    5.0696     3.3533     1.8397     2.8292     5.7540     5.9829 
   H  62    3.6026     1.4158     3.1408     2.2901     6.4096     3.7400 
   H  63    7.3503     3.6572     3.5000     2.9757     9.5766     7.7587 
   H  64    8.8509     5.4048     4.2256     4.4232    10.3611     9.5087 
   H  65    8.7490     5.0788     4.4232     4.2256    10.6978     9.2551 
   H  66    8.8139     5.6573     4.1946     4.6587     9.9743     9.5672 
   H  67    9.3002     6.3270     4.7640     5.3389    10.2251    10.1011 
   H  68    8.6060     5.8340     4.1857     4.8746     9.4003     9.4411 
   H  69    5.7835     3.8635     5.4061     4.4166     8.7734     5.5431 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.0693     0.0000 
   C  33    1.0416     1.8002     0.0000 
   C  34    1.8001     1.0417     1.0416     0.0000 
   C  35    1.8378     2.7996     1.0850     1.8500     0.0000 
   C  36    2.7996     1.8378     1.8500     1.0851     2.1555     0.0000 
   C  37    2.8242     3.1971     1.8750     2.1554     1.0849     1.8751 
   C  38    3.1971     2.8242     2.1554     1.8750     1.8750     1.0849 
   C  39    3.1026     4.5094     2.7275     3.5819     1.7320     3.7624 
   H  40    4.0660     4.7031     5.0287     5.3009     5.8974     6.3717 
   H  41    4.6355     5.1048     5.5718     5.7745     6.4724     6.8303 
   H  42    5.0748     5.2412     5.9438     6.0161     6.9060     7.0343 
   H  43    4.6700     3.9427     5.2314     4.9208     6.3077     5.7673 
   H  44    4.0190     3.1505     4.5026     4.1400     5.5853     4.9709 
   H  45    4.2360     5.4527     5.2754     5.8106     5.9356     6.8928 
   H  46    4.4477     5.8290     5.4882     6.1045     6.0601     7.1771 
   H  47    5.1646     6.6139     6.1994     6.8575     6.7075     7.9229 
   H  48    6.6481     7.8922     7.6897     8.2606     8.2716     9.3414 
   H  49    6.8490     8.0142     7.8900     8.4243     8.5066     9.5080 
   H  50    6.1750     6.7955     7.1568     7.4344     7.9921     8.5004 
   H  51    5.4785     4.6957     6.0344     5.6925     7.1126     6.5033 
   H  52    7.4457     8.1401     8.4459     8.7625     9.2421     9.8331 
   H  53    7.5487     8.0195     8.5111     8.7251     9.3757     9.7743 
   H  54    6.6871     7.1461     7.6420     7.8483     8.5179     8.8977 
   H  55    6.3606     7.9141     7.3783     8.0994     7.7848     9.1490 
   H  56    7.1928     8.6002     8.2266     8.8806     8.7079     9.9489 
   H  57    6.7994     6.4609     7.5397     7.3884     8.5751     8.2980 
   H  58    6.9003     6.2947     7.5460     7.2747     8.6106     8.1129 
   H  59    6.0394     5.4255     6.6713     6.4003     7.7378     7.2486 
   H  60    7.9737     8.8987     9.0028     9.4289     9.7079    10.5119 
   H  61    1.7670     3.5613     2.7811     3.5421     3.2991     4.5654 
   H  62    4.0574     2.6272     4.2747     3.6688     5.3449     4.3139 
   H  63    3.2886     1.9465     2.4032     1.4963     2.7754     0.6199 
   H  64    3.3217     3.8171     2.4337     2.7754     1.4962     2.4337 
   H  65    3.8171     3.3217     2.7755     2.4337     2.4337     1.4962 
   H  66    3.1706     4.3075     2.5971     3.3203     1.5200     3.3417 
   H  67    3.7225     5.0868     3.3210     4.1326     2.2900     4.2146 
   H  68    3.1572     4.7838     2.9837     3.9248     2.1114     4.2323 
   H  69    6.1075     4.1458     5.9350     5.0100     6.8599     5.1095 

              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    6.8823     7.0919     6.8524     0.0000 
   H  41    7.4373     7.5967     7.4696     0.6308     0.0000 
   H  42    7.8188     7.8762     8.0226     1.3567     0.7983     0.0000 
   H  43    7.0032     6.7646     7.7700     2.8669     2.7158     2.2317 
   H  44    6.2415     5.9743     7.0992     3.0046     3.0193     2.7158 
   H  45    6.9998     7.4282     6.5192     1.5154     1.9214     2.7172 
   H  46    7.1387     7.6422     6.4885     2.1024     2.4888     3.2791 
   H  47    7.7915     8.3461     6.9950     2.7761     3.0607     3.8172 
   H  48    9.3510     9.8451     8.6228     3.4648     3.4514     4.0199 
   H  49    9.5818    10.0445     8.9118     3.4854     3.4028     3.9119 
   H  50    8.9985     9.2300     8.8170     2.1382     1.6954     1.8674 
   H  51    7.7924     7.5197     8.5789     3.3213     3.0291     2.3777 
   H  52   10.2683    10.5410     9.9619     3.4617     3.0425     3.1394 
   H  53   10.3667    10.5505    10.2312     3.4844     2.9539     2.8230 
   H  54    9.5013     9.6749     9.4134     2.6211     2.0783     1.9787 
   H  55    8.8677     9.5007     7.8558     4.0547     4.2538     4.9575 
   H  56    9.7928    10.3708     8.8726     4.3596     4.4066     5.0054 
   H  57    9.3839     9.2576     9.8563     3.4234     2.8506     2.0678 
   H  58    9.3448     9.1179     9.9960     3.9371     3.4291     2.6318 
   H  59    8.4680     8.2472     9.1389     3.3280     2.9035     2.1437 
   H  60   10.7660    11.1395    10.2440     4.2030     3.9061     4.1568 
   H  61    4.3768     4.9162     3.9187     2.9892     3.6187     4.2588 
   H  62    5.8242     5.3767     6.9868     4.0597     4.1383     3.8641 
   H  63    2.4337     1.4962     4.3699     6.6263     7.0463     7.1845 
   H  64    0.6200     1.4962     1.8444     7.3872     7.9557     8.3652 
   H  65    1.4963     0.6201     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     0.6200     7.4372     8.0577     8.6231 
   H  68    2.6110     3.6864     0.6200     6.6632     7.2891     7.8854 
   H  69    6.9544     6.1496     8.5919     6.6779     6.6933     6.2967 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7983     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    6.1645     6.4391     2.4522     2.2128     1.6310     0.0000 
   H  49    6.0968     6.4159     2.6200     2.4530     1.9444     0.3800 
   H  50    4.0956     4.5662     2.4521     2.7884     2.9378     2.4522 
   H  51    0.8091     1.5532     4.8365     5.4234     6.0675     6.3976 
   H  52    5.3248     5.8551     3.4558     3.6211     3.4820     2.3258 
   H  53    4.8727     5.4832     3.8389     4.1143     4.1143     3.1407 
   H  54    4.1084     4.6752     3.1296     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    2.5831     3.3716     4.7328     5.2670     5.7036     5.5014 
   H  58    2.3543     3.1443     5.3490     5.9077     6.4067     6.3198 
   H  59    1.4828     2.2777     4.8078     5.3852     5.9570     6.0823 
   H  60    6.3807     6.8529     3.7759     3.7574     3.3700     1.8397 
   H  61    4.6754     4.2581     2.6601     2.7619     3.4338     4.9744 
   H  62    1.8021     1.1483     5.3808     5.9203     6.6929     7.5206 
   H  63    5.7465     4.9492     7.2582     7.5765     8.3379     9.7104 
   H  64    7.6083     6.8510     7.4179     7.5193     8.1407     9.7252 
   H  65    7.2603     6.4648     8.0474     8.2622     8.9649    10.4652 
   H  66    7.7818     7.0773     6.8762     6.8885     7.4344     9.0539 
   H  67    8.3899     7.7174     7.0475     6.9867     7.4580     9.0889 
   H  68    7.8076     7.1749     6.2038     6.1252     6.5848     8.2158 
   H  69    4.0694     3.6827     8.0245     8.5641     9.3369    10.1218 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.2400     0.0000 
   H  51    6.2836     4.1486     0.0000 
   H  52    1.9721     1.3471     5.2642     0.0000 
   H  53    2.8059     1.4158     4.6987     0.8768     0.0000 
   H  54    2.7146     0.6950     4.0245     1.2401     0.8769     0.0000 
   H  55    1.8397     3.7059     7.2829     3.7870     4.5801     4.3171 
   H  56    1.2346     3.4458     7.3818     3.1552     4.0130     3.9475 
   H  57    5.2828     3.0498     2.0318     3.7886     3.0432     2.6270 
   H  58    6.1171     3.8774     1.6200     4.6646     3.9174     3.4924 
   H  59    5.9263     3.7162     0.8056     4.7120     4.0719     3.4802 
   H  60    1.4675     2.2901     6.3815     1.1752     1.9999     2.3826 
   H  61    5.2078     4.8982     5.4228     6.0607     6.3128     5.5004 
   H  62    7.5169     5.7117     2.3456     7.0034     6.6226     5.8213 
   H  63    9.8588     8.7335     6.4447    10.0758     9.9659     9.0923 
   H  64    9.9710     9.4872     8.4004    10.7381    10.8682    10.0083 
   H  65   10.6642     9.8313     7.9993    11.1466    11.1432    10.2669 
   H  66    9.3302     9.1104     8.5898    10.2934    10.5186     9.6845 
   H  67    9.3887     9.3760     9.1988    10.4992    10.7915     9.9820 
   H  68    8.5181     8.5585     8.6128     9.6590     9.9742     9.1763 
   H  69   10.0950     8.1634     4.2064     9.3871     8.8856     8.1606 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    1.0739     0.0000 
   H  57    6.6884     6.4955     0.0000 
   H  58    7.4552     7.3179     0.8768     0.0000 
   H  59    7.0954     7.0801     1.2400     0.8769     0.0000 
   H  60    3.2401     2.3716     4.9632     5.8389     5.8623     0.0000 
   H  61    4.5978     5.4553     6.2416     6.5620     5.7795     6.4346 
   H  62    8.0256     8.4166     4.3403     3.9519     3.1472     7.9962 
   H  63    9.5903    10.3562     8.3134     8.0641     7.2146    10.8056 
   H  64    9.1648    10.1193     9.9679     9.9454     9.0687    11.1930 
   H  65   10.1148    10.9890     9.7802     9.6079     8.7423    11.7546 
   H  66    8.3488     9.3490     9.9698    10.0560     9.1888    10.6312 
   H  67    8.2575     9.2915    10.4694    10.6147     9.7583    10.7438 
   H  68    7.3820     8.4149     9.7807     9.9742     9.1310     9.8807 
   H  69   10.6687    11.0370     6.1563     5.4810     4.9315    10.4500 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    4.7432     0.0000 
   H  63    5.0382     4.1722     0.0000 
   H  64    4.7674     6.4442     2.9536     0.0000 
   H  65    5.5339     5.7993     1.7091     1.7091     0.0000 
   H  66    4.2328     6.8649     3.9308     1.2404     2.9259     0.0000 
   H  67    4.4817     7.5902     4.8066     2.0516     3.7597     0.8768 
   H  68    3.6831     7.1604     4.8487     2.4563     4.0868     1.2400 
   H  69    7.1799     2.6441     4.6640     7.5374     6.3403     8.3048 

              H  67      H  68      H  69
              ---------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    9.1369     8.9129     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3432181641
   O   3   -0.3457048358
   O   4   -0.3806485595
   O   5   -0.3876951548
   O   6   -0.5056618305
   O   7   -0.5057462234
   O   8   -0.2946360245
   O   9   -0.2863576421
   O  10   -0.2864820961
   O  11   -0.4943769270
   N  12   -0.3249302542
   C  13    0.0933891496
   C  14    0.1299643957
   C  15    0.0139954993
   C  16    0.0122373034
   C  17    0.0302006214
   C  18    0.0070293384
   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    0.1619575847
   C  26    0.1321756377
   C  27    0.0784225189
   C  28    0.0782192744
   C  29   -0.0360977478
   C  30   -0.0031513377
   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    0.0649455335
   H  41    0.0325705165
   H  42    0.0325705165
   H  43    0.0346561765
   H  44    0.0346561765
   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    0.2107519400
   H  52    0.0255353938
   H  53    0.0255353938
   H  54    0.0255353938
   H  55    0.1185505737
   H  56    0.1185505737
   H  57    0.0306771534
   H  58    0.0306771534
   H  59    0.0306771534
   H  60    0.2099562896
   H  61    0.2921763361
   H  62    0.2921747629
   H  63    0.0624827505
   H  64    0.0654211947
   H  65    0.0618904074
   H  66    0.0659935189
   H  67    0.0659935189
   H  68    0.0659935189
   H  69    0.1453996612


BOND ANGLES
  13    2   19   C3   O3   C3    120.002
  19    3   23   C3   O3   C3    120.004
  14    4   51   C3   O3   HO    120.008
  22    5   60   C3   O3   HO    119.998
  24    6   61  Car   O3   HO    120.002
  26    7   62  Car   O3   HO    119.997
  35   11   39  Car   O3   C3    119.998
  21   12   55   C3   N3   HC    119.998
  21   12   56   C3   N3   HC    120.005
  55   12   56   HC   N3   HC    119.997
   2   13   15   O3   C3   C3    120.214
   2   13   17   O3   C3  Car    120.223
   2   13   40   O3   C3   HC     60.102
  15   13   17   C3   C3  Car    119.563
  15   13   40   C3   C3   HC     60.112
  17   13   40  Car   C3   HC    179.675
   4   14   15   O3   C3   C3    150.225
   4   14   16   O3   C3   C3     90.215
   4   14   25   O3   C3   C2     60.002
  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    119.555
  13   15   41   C3   C3   HC     80.145
  13   15   42   C3   C3   HC    160.299
  14   15   41   C3   C3   HC    160.300
  14   15   42   C3   C3   HC     80.146
  41   15   42   HC   C3   HC     80.154
  14   16   18   C3   C3  Car    119.554
  14   16   43   C3   C3   HC     80.150
  14   16   44   C3   C3   HC    160.296
  18   16   43  Car   C3   HC    160.297
  18   16   44  Car   C3   HC     80.151
  43   16   44   HC   C3   HC     80.146
  13   17   18   C3  Car  Car    120.882
  13   17   24   C3  Car  Car    119.120
  18   17   24  Car  Car  Car    119.998
  16   18   17   C3  Car  Car    120.886
  16   18   26   C3  Car  Car    119.116
  17   18   26  Car  Car  Car    119.998
   2   19    3   O3   C3   O3    120.006
   2   19   20   O3   C3   C3    120.002
   2   19   45   O3   C3   HC     60.005
   3   19   20   O3   C3   C3    119.992
   3   19   45   O3   C3   HC    179.974
  20   19   45   C3   C3   HC     59.997
  19   20   21   C3   C3   C3    120.007
  19   20   46   C3   C3   HC     79.998
  19   20   47   C3   C3   HC    159.994
  21   20   46   C3   C3   HC    159.995
  21   20   47   C3   C3   HC     79.999
  46   20   47   HC   C3   HC     79.996
  12   21   20   N3   C3   C3    120.007
  12   21   22   N3   C3   C3    119.997
  12   21   48   N3   C3   HC     59.999
  20   21   22   C3   C3   C3    119.996
  20   21   48   C3   C3   HC    179.974
  22   21   48   C3   C3   HC     59.998
   5   22   21   O3   C3   C3    119.999
   5   22   23   O3   C3   C3    119.998
   5   22   49   O3   C3   HC     60.002
  21   22   23   C3   C3   C3    120.003
  21   22   49   C3   C3   HC     59.996
  23   22   49   C3   C3   HC    179.974
   3   23   22   O3   C3   C3    119.998
   3   23   29   O3   C3   C3    119.996
   3   23   50   O3   C3   HC     59.993
  22   23   29   C3   C3   C3    120.006
  22   23   50   C3   C3   HC    179.974
  29   23   50   C3   C3   HC     60.003
   6   24   17   O3  Car  Car    119.998
   6   24   27   O3  Car  Car    120.001
  17   24   27  Car  Car  Car    120.001
   8   25   14   O2   C2   C3    119.995
   8   25   30   O2   C2   C3    120.004
  14   25   30   C3   C2   C3    120.001
   7   26   18   O3  Car  Car    119.998
   7   26   28   O3  Car  Car    120.001
  18   26   28  Car  Car  Car    120.001
  24   27   28  Car  Car  Car    120.001
  24   27   31  Car  Car   C2    119.118
  28   27   31  Car  Car   C2    120.882
  26   28   27  Car  Car  Car    120.001
  26   28   32  Car  Car   C2    119.113
  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     90.002
  52   29   53   HC   C3   HC     89.992
  52   29   54   HC   C3   HC    179.974
  53   29   54   HC   C3   HC     90.008
  25   30   57   C2   C3   HC     89.999
  25   30   58   C2   C3   HC    179.974
  25   30   59   C2   C3   HC     90.009
  57   30   58   HC   C3   HC     89.997
  57   30   59   HC   C3   HC    179.974
  58   30   59   HC   C3   HC     89.995
   9   31   27   O2   C2  Car    120.223
   9   31   33   O2   C2  Car    120.214
  27   31   33  Car   C2  Car    119.563
  10   32   28   O2   C2  Car    120.227
  10   32   34   O2   C2  Car    120.219
  28   32   34  Car   C2  Car    119.554
  31   33   34   C2  Car  Car    119.555
  31   33   35   C2  Car  Car    119.563
  34   33   35  Car  Car  Car    120.881
  32   34   33   C2  Car  Car    119.560
  32   34   36   C2  Car  Car    119.554
  33   34   36  Car  Car  Car    120.886
  11   35   33   O3  Car  Car    120.217
  11   35   37   O3  Car  Car    120.224
  33   35   37  Car  Car  Car    119.560
  34   36   38  Car  Car  Car    119.551
  34   36   63  Car  Car   HC    120.220
  38   36   63  Car  Car   HC    120.229
  35   37   38  Car  Car  Car    119.559
  35   37   64  Car  Car   HC    120.229
  38   37   64  Car  Car   HC    120.213
  36   38   37  Car  Car  Car    119.563
  36   38   65  Car  Car   HC    120.216
  37   38   65  Car  Car   HC    120.221
  11   39   66   O3   C3   HC     90.001
  11   39   67   O3   C3   HC    179.974
  11   39   68   O3   C3   HC     89.999
  66   39   67   HC   C3   HC     90.000
  66   39   68   HC   C3   HC    179.974
  67   39   68   HC   C3   HC     90.000


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