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(7S,9S)-7-(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 hydrochloride
(7S,9S)-7-(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 hydrochloride ID: AN-11144
CAS:56390-09-1
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)CO)C1OC(C(O)C(N)C1)C	32874
FORMULA: C27H30ClNO11
MASS: 579.9802
EXACT MASS: 579.1507385
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.9534     0.0000 
   O   3    7.4012     1.7320     0.0000 
   O   4    4.1768     3.7039     3.4579     0.0000 
   O   5    9.9367     4.0000     2.6458     5.8269     0.0000 
   O   6    6.9099     1.7488     3.4808     4.6353     5.5885     0.0000 
   O   7    2.9792     4.3972     5.3435     3.2212     7.9892     4.0000 
   O   8    6.1741     2.9554     1.8484     1.9999     3.8718     4.4879 
   O   9    5.5399     4.8404     3.8393     2.0000     5.4711     6.1798 
   O  10    7.3628     3.4969     5.2288     5.9865     7.2313     1.7487 
   O  11    3.8297     5.3653     6.6379     4.9534     9.2440     4.3971 
   O  12    8.2271     5.3343     7.0660     7.5865     8.9991     3.5864 
   N  13   10.2505     3.4641     3.0000     6.4493     2.0000     4.6046 
   C  14    5.9653     1.0000     2.0000     2.8001     4.5826     2.0073 
   C  15    4.7075     2.7152     2.7011     0.9999     5.2424     3.6691 
   C  16    5.6818     1.7702     1.7366     1.9730     4.3583     3.0490 
   C  17    3.9338     3.0693     3.5360     1.4467     6.1533     3.5081 
   C  18    5.3590     1.7702     3.0416     2.9735     5.6095     1.7321 
   C  19    4.3590     2.6838     3.6552     2.4626     6.2941     2.6458 
   C  20    7.6123     0.9999     1.0001     3.9721     3.0000     2.6648 
   C  21    8.5855     1.7320     1.7321     4.9655     2.6457     3.0217 
   C  22    9.2902     2.6457     2.0000     5.4512     1.7321     4.0216 
   C  23    9.1182     3.0000     1.7321     5.0888     1.0000     4.6031 
   C  24    8.2083     2.6457     1.0000     4.1250     1.7320     4.3772 
   C  25    5.9185     2.0317     3.6367     3.9634     6.0316     1.0000 
   C  26    5.1752     3.1980     2.5860     1.0000     4.8448     4.4513 
   C  27    3.9489     3.5023     4.6307     3.1865     7.2580     3.0000 
   C  28    5.6233     3.0316     4.6161     4.4495     7.0315     1.7320 
   C  29    4.6802     3.6414     5.0415     4.1256     7.5889     2.6457 
   C  30    8.1981     3.4640     1.7320     4.0244     1.9999     5.2128 
   C  31    4.8029     4.1921     3.5141     1.0000     5.5626     5.3701 
   C  32    6.4408     3.6481     5.3386     5.4868     7.5849     2.0072 
   C  33    4.6232     4.6615     6.0831     4.9353     8.6252     3.5081 
   C  34    6.4203     4.6668     6.3349     6.1335     8.6217     3.0489 
   C  35    5.5765     5.1008     6.6642     5.8930     9.1006     3.6691 
   C  36    7.4105     5.4307     7.1447     7.1958     9.2834     3.7136 
   C  37    5.8283     6.1857     7.7397     6.7671    10.1856     4.7341 
   C  38    7.6229     6.4640     8.1626     7.9420    10.3513     4.7691 
   C  39    6.8967     6.7969     8.4313     7.7499    10.7699     5.2042 
   C  40    9.1308     6.2189     7.9441     8.5849     9.7490     4.4845 
   H  41    6.3771     0.8754     1.3800     2.8730     3.9758     2.3843 
   H  42    6.3017     1.4609     1.1265     2.5097     3.7651     3.0113 
   H  43    5.8102     2.2271     1.6525     1.8070     4.1293     3.6402 
   H  44    3.5946     3.5713     3.8070     1.0168     6.3595     4.1212 
   H  45    3.3942     3.5608     4.1451     1.8110     6.7692     3.7574 
   H  46    7.8875     0.9341     1.8501     4.5385     3.5032     2.1004 
   H  47    8.3681     1.4156     2.0295     4.9597     3.2657     2.4486 
   H  48    9.1146     2.1828     2.3451     5.5688     2.8113     3.1891 
   H  49    9.9292     3.4601     2.5343     5.9655     1.0829     4.8716 
   H  50    9.9053     3.5032     2.5045     5.9173     0.9341     4.9483 
   H  51    7.4531     2.6215     0.9340     3.3229     2.5044     4.3597 
   H  52    3.5583     4.1097     4.0286     0.6200     6.4387     4.8506 
   H  53    8.8173     3.8121     2.1115     4.6442     1.4956     5.5503 
   H  54    8.2528     4.0130     2.2900     4.0855     2.3715     5.7574 
   H  55    7.5789     3.1994     1.5200     3.4046     2.5558     4.9306 
   H  56   10.4241     3.5191     3.3533     6.7518     2.6200     4.4405 
   H  57   10.7008     4.0130     3.3533     6.8084     1.7733     5.2147 
   H  58    4.4628     4.7597     4.1339     1.2648     6.1475     5.8519 
   H  59    4.2566     4.0718     3.6583     0.4682     5.9008     5.0783 
   H  60    9.9197     4.3433     2.8293     5.7628     0.6200     5.9971 
   H  61    7.2996     2.3019     4.0254     5.2314     5.9918     0.6200 
   H  62    2.5666     4.5104     5.2643     2.7826     7.8997     4.3433 
   H  63    5.4407     6.5138     8.0044     6.7598    10.5068     5.1537 
   H  64    5.4783     5.4414     4.4581     2.3716     6.0157     6.7386 
   H  65    8.2237     6.9265     8.6408     8.5393    10.7590     5.2043 
   H  66    7.1428     7.4115     9.0381     8.2567    11.3879     5.8242 
   H  67    8.8968     6.5105     8.2424     8.6403    10.1542     4.7623 
   H  68    9.7006     6.7835     8.5020     9.2041    10.2355     5.0605 
   H  69    9.3998     5.9777     7.6844     8.5741     9.3675     4.2790 
   H  70    1.0000     7.1533     7.8143     4.8058    10.4134     6.8608 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.7809     0.0000 
   O   9    5.1979     2.0000     0.0000 
   O  10    4.3971     6.1558     7.7159     0.0000 
   O  11    1.7487     6.3762     6.9405     4.0692     0.0000 
   O  12    5.4299     7.9474     9.4129     1.8377     4.5040     0.0000 
   N  13    7.8509     4.7702     6.6755     6.0082     8.7882     7.6354 
   C  14    3.5081     2.5077     4.1820     3.6481     4.6615     5.4464 
   C  15    3.0490     1.7320     2.6457     5.1008     4.6668     6.7702 
   C  16    3.6691     1.5142     3.1479     4.6668     5.1008     6.4426 
   C  17    2.0073     2.7737     3.4219     4.6615     3.6481     6.1857 
   C  18    2.6458     3.3072     4.6965     3.0316     3.6414     4.7230 
   C  19    1.7321     3.4083     4.3891     3.6414     3.0316     5.1441 
   C  20    5.2401     2.7017     4.6963     4.3867     6.3208     6.2118 
   C  21    6.1226     3.5700     5.5674     4.6003     7.0718     6.3543 
   C  22    6.9720     3.7827     5.7116     5.5838     8.0110     7.3150 
   C  23    7.0502     3.2291     5.0307     6.2670     8.2635     8.0531 
   C  24    6.2989     2.2318     4.0455     6.1120     7.6308     7.9411 
   C  25    3.0000     4.2214     5.6918     2.0316     3.5022     3.7441 
   C  26    3.9518     1.0000     1.7320     5.9889     5.6211     7.7045 
   C  27    1.0000     4.3793     5.1779     3.5022     2.0316     4.7253 
   C  28    2.6457     5.0380     6.3200     1.7702     2.6838     3.1441 
   C  29    1.7320     5.1049     6.0950     2.6838     1.7702     3.7471 
   C  30    6.6160     2.0246     3.4716     6.9608     8.0832     8.7979 
   C  31    4.2068     1.7320     1.0000     6.8328     5.9459     8.4899 
   C  32    3.5081     5.9699     7.3371     1.0000     3.0693     2.1026 
   C  33    2.0072     6.0864     6.9320     3.0693     1.0000     3.6084 
   C  34    3.6691     6.8378     8.0601     1.7702     2.7152     1.8082 
   C  35    3.0489     6.8893     7.8775     2.7152     1.7702     2.7564 
   C  36    4.7341     7.8016     9.1026     2.0818     3.6200     1.0001 
   C  37    3.7136     7.8948     8.7657     3.6200     2.0818     3.1554 
   C  38    5.2042     8.7127     9.8954     3.1661     3.7999     1.8082 
   C  39    4.7691     8.7548     9.7411     3.7999     3.1661     2.7889 
   C  40    6.3884     8.9037    10.4018     2.7535     5.3518     1.0000 
   H  41    4.0599     2.1304     3.9714     4.0999     5.2720     5.9244 
   H  42    4.2313     1.5035     3.3894     4.7161     5.5884     6.5336 
   H  43    4.0705     0.8957     2.6147     5.2799     5.5904     7.0611 
   H  44    2.2078     2.7381     3.0114     5.2741     3.9366     6.7703 
   H  45    1.4432     3.3643     3.8088     4.7072     3.1488     6.1029 
   H  46    5.3010     3.4888     5.4632     3.7328     6.1670     5.5243 
   H  47    5.7822     3.7828     5.7770     3.9882     6.6196     5.7351 
   H  48    6.5702     4.1876     6.1835     4.6258     7.4139     6.3054 
   H  49    7.7225     4.1486     5.9646     6.4238     8.8199     8.1391 
   H  50    7.7331     4.0779     5.8719     6.5176     8.8548     8.2430 
   H  51    5.7206     1.3872     3.2155     6.1072     7.1591     7.9443 
   H  52    2.8517     2.6200     2.3715     6.0685     4.6004     7.5792 
   H  53    7.1921     2.6443     4.0271     7.2877     8.6251     9.1176 
   H  54    6.8785     2.1346     3.2219     7.5058     8.4113     9.3434 
   H  55    6.0485     1.4049     2.9417     6.6757     7.5532     8.5115 
   H  56    7.9110     5.1756     7.1220     5.7186     8.7355     7.2727 
   H  57    8.3760     5.0348     6.8698     6.6281     9.3616     8.2502 
   H  58    4.2680     2.3451     1.0812     7.2460     6.0165     8.8508 
   H  59    3.6013     2.0295     1.5967     6.4507     5.3452     8.0547 
   H  60    8.1321     3.7695     5.1983     7.6770     9.4670     9.4679 
   H  61    4.3433     5.1022     6.7988     1.2424     4.5104     3.0575 
   H  62    0.6201     4.4960     4.7150     4.9090     2.3019     6.0206 
   H  63    3.6027     8.0223     8.7579     4.1619     1.8722     3.7754 
   H  64    5.4710     2.6200     0.6200     8.2382     7.2197     9.9052 
   H  65    5.8242     9.2604    10.4839     3.5313     4.4074     1.9286 
   H  66    5.2043     9.3229    10.2537     4.4074     3.5313     3.2896 
   H  67    6.2541     9.0945    10.5075     3.0137     5.0795     1.1766 
   H  68    6.9885     9.5011    11.0159     3.3456     5.9014     1.6200 
   H  69    6.5786     8.7528    10.3322     2.6173     5.6789     1.1766 
   H  70    2.8635     6.7663     6.3513     7.0737     3.2394     7.7355 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    4.3588     0.0000 
   C  15    5.6294     1.8002     0.0000 
   C  16    4.6001     1.0417     1.0416     0.0000 
   C  17    6.3181     2.0694     1.0417     1.8002     0.0000 
   C  18    5.2342     1.0416     2.0693     1.8001     1.7761     0.0000 
   C  19    6.1242     1.7761     1.8001     2.0693     1.0416     1.0000 
   C  20    2.6457     1.7320     3.0659     2.0246     3.6785     2.6864 
   C  21    1.7320     2.6457     4.0659     3.0245     4.6551     3.5022 
   C  22    1.0000     3.4641     4.6432     3.6212     5.3647     4.3987 
   C  23    1.7320     3.6056     4.4109     3.4684     5.2681     4.6242 
   C  24    2.6457     3.0000     3.5105     2.6422     4.4288     4.0416 
   C  25    5.3208     1.7603     3.0694     2.7088     2.6903     1.0001 
   C  26    5.5835     2.4627     1.0000     1.4467     1.9731     2.9816 
   C  27    6.9662     2.6903     2.7088     3.0694     1.7603     1.7321 
   C  28    6.2716     2.6799     3.6767     3.5322     3.0416     1.7321 
   C  29    7.0315     3.0416     3.5322     3.6767     2.6799     2.0000 
   C  30    3.4640     3.6055     3.6359     2.9829     4.6462     4.6227 
   C  31    6.4867     3.4154     1.7320     2.4292     2.4292     3.8013 
   C  32    6.5769     3.5199     4.6914     4.4557     4.0831     2.6799 
   C  33    8.0110     4.0831     4.4557     4.6914     3.5199     3.0416 
   C  34    7.6096     4.4557     5.4329     5.3321     4.6914     3.5322 
   C  35    8.2726     4.6914     5.3321     5.4329     4.4557     3.6767 
   C  36    8.0881     5.3574     6.4641     6.2880     5.7586     4.5005 
   C  37    9.3384     5.7586     6.2880     6.4641     5.3574     4.7339 
   C  38    9.1730     6.3201     7.2850     7.2070     6.4953     5.4072 
   C  39    9.7525     6.4953     7.2070     7.2850     6.3201     5.5066 
   C  40    8.2680     6.3972     7.7616     7.4062     7.1857     5.7074 
   H  41    3.8795     0.6199     1.9073     0.9087     2.4435     1.6616 
   H  42    3.9909     1.1173     1.6387     0.6200     2.4124     2.0980 
   H  43    4.6428     1.6387     1.1172     0.6199     2.0980     2.4123 
   H  44    6.6940     2.5786     1.1174     2.0981     0.6200     2.3901 
   H  45    6.8838     2.5711     1.6387     2.4123     0.6199     2.0633 
   H  46    2.6215     1.9294     3.5723     2.5676     3.9972     2.6571 
   H  47    2.1828     2.4059     4.0084     2.9870     4.4703     3.1372 
   H  48    1.4156     3.1512     4.6543     3.6153     5.1962     3.9274 
   H  49    0.9340     4.2217     5.2350     4.2492     6.0330     5.1906 
   H  50    1.0828     4.2394     5.2048     4.2301     6.0202     5.2199 
   H  51    3.4601     2.6782     2.7990     2.0645     3.7775     3.6900 
   H  52    7.0042     3.1538     1.4158     2.4523     1.4076     3.1332 
   H  53    3.1995     4.0750     4.2375     3.5367     5.2373     5.1084 
   H  54    4.0130     4.0601     3.8444     3.3302     4.8799     5.0493 
   H  55    3.8120     3.1879     3.0416     2.4608     4.0635     4.1726 
   H  56    0.6200     4.4726     5.8839     4.8433     6.4947     5.2688 
   H  57    0.6200     4.8707     6.0359     5.0244     6.7788     5.7804 
   H  58    7.1057     3.9397     2.1828     2.9898     2.6886     4.2239 
   H  59    6.6581     3.2038     1.4156     2.3113     1.9058     3.4324 
   H  60    2.6200     4.8213     5.2729     4.4663     6.2331     5.8611 
   H  61    4.8366     2.6272     4.2747     3.6688     4.0574     2.2901 
   H  62    7.9180     3.5613     2.7811     3.5421     1.7670     2.8292 
   H  63    9.7515     6.0074     6.3658     6.6378     5.3909     4.9686 
   H  64    7.2764     4.7524     3.1407     3.7275     3.8182     5.2085 
   H  65    9.5010     6.8391     7.8640     7.7500     7.0929     5.9534 
   H  66   10.3705     7.0929     7.7500     7.8640     6.8391     6.0952 
   H  67    8.7388     6.6012     7.8618     7.5847     7.2165     5.8388 
   H  68    8.6949     6.9935     8.3772     8.0080     7.8056     6.3202 
   H  69    7.8181     6.2482     7.7100     7.2762     7.2081     5.6415 
   H  70   10.5493     6.1990     5.1785     6.0777     4.2800     5.4566 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.5080     0.0000 
   C  21    4.3994     1.0000     0.0000 
   C  22    5.2400     1.7320     0.9999     0.0000 
   C  23    5.3397     2.0000     1.7320     1.0000     0.0000 
   C  24    4.6329     1.7321     2.0000     1.7321     1.0001     0.0000 
   C  25    1.7321     3.0316     3.6359     4.6133     5.0316     4.6140 
   C  26    2.8001     3.2464     4.2073     4.5840     4.1427     3.1621 
   C  27    1.0001     4.4010     5.2343     6.1237     6.2909     5.6167 
   C  28    2.0000     4.0315     4.6111     5.5968     6.0316     5.6010 
   C  29    1.7321     4.6198     5.3246     6.2796     6.5961     6.0416 
   C  30    5.0516     2.6458     2.9999     2.6457     1.7321     0.9999 
   C  31    3.4153     4.2328     5.1794     5.4926     4.9600     3.9612 
   C  32    3.0416     4.6221     5.0282     6.0280     6.5936     6.2894 
   C  33    2.6799     5.6476     6.3208     7.2882     7.6307     7.0832 
   C  34    3.6767     5.6495     6.0698     7.0697     7.6285     7.2986 
   C  35    3.5322     6.1007     6.6503     7.6438     8.1006     7.6559 
   C  36    4.7339     6.3768     6.6674     7.6568     8.3072     8.0759 
   C  37    4.5005     7.1856     7.7288     8.7238     9.1856     8.7336 
   C  38    5.5066     7.4245     7.7436     8.7352     9.3706     9.1088 
   C  39    5.4072     7.7875     8.2252     9.2251     9.7746     9.4093 
   C  40    6.1441     7.0545     7.1076     8.0380     8.8290     8.7864 
   H  41    2.3367     1.2355     2.2155     2.9443     3.0078     2.3801 
   H  42    2.5711     1.4646     2.4558     3.0069     2.8576     2.0687 
   H  43    2.5785     2.2323     3.2028     3.6443     3.3210     2.3987 
   H  44    1.6387     4.0837     5.0776     5.7188     5.5246     4.6277 
   H  45    1.1172     4.2385     5.1993     5.9430     5.8768     5.0466 
   H  46    3.6031     0.8500     0.9341     1.9293     2.5343     2.5046 
   H  47    4.0868     1.0812     0.6200     1.5967     2.3451     2.5068 
   H  48    4.8656     1.5967     0.6200     1.0812     2.0295     2.5068 
   H  49    5.9931     2.5045     1.8500     0.8500     0.9340     1.9294 
   H  50    6.0063     2.5343     1.9294     0.9342     0.8500     1.8500 
   H  51    4.1286     1.9294     2.5342     2.5045     1.8500     0.8500 
   H  52    2.4429     4.4757     5.4749     6.0097     5.6847     4.7299 
   H  53    5.5970     2.9084     3.0634     2.5122     1.5201     1.1766 
   H  54    5.3886     3.2380     3.6200     3.2380     2.2901     1.6200 
   H  55    4.5254     2.5121     3.0633     2.9083     2.1115     1.1765 
   H  56    6.2029     2.8292     1.8397     1.4157     2.2900     3.1408 
   H  57    6.6449     3.1407     2.2900     1.4158     1.8396     2.8292 
   H  58    3.7194     4.8415     5.7942     6.1121     5.5685     4.5688 
   H  59    2.9286     4.2591     5.2398     5.6582     5.2211     4.2360 
   H  60    6.4726     3.3533     3.1408     2.2901     1.4158     1.8397 
   H  61    3.1408     3.1542     3.3684     4.3585     5.0250     4.8841 
   H  62    1.8397     5.2781     6.2064     7.0025     6.9922     6.1830 
   H  63    4.6143     7.5113     8.1093     9.0967     9.5080     9.0034 
   H  64    4.8228     5.3155     6.1869     6.3185     5.6164     4.6389 
   H  65    6.0952     7.8689     8.1316     9.1141     9.7883     9.5713 
   H  66    5.9534     8.4035     8.8453     9.8451    10.3921    10.0188 
   H  67    6.1806     7.3869     7.5085     8.4591     9.2156     9.1169 
   H  68    6.7641     7.5962     7.6032     8.5144     9.3315     9.3259 
   H  69    6.1700     6.7628     6.7400     7.6440     8.4702     8.4885 
   H  70    4.4785     7.9049     8.8447     9.6201     9.5459     8.6822 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.9705     0.0000 
   C  27    2.0000     3.6968     0.0000 
   C  28    1.0000     4.6465     1.7320     0.0000 
   C  29    1.7320     4.5322     1.0000     1.0000     0.0000 
   C  30    5.3219     3.0245     6.0516     6.2790     6.6011     0.0000 
   C  31    4.8013     0.9999     4.1812     5.3731     5.1073     3.6227 
   C  32    1.7602     5.6456     2.6902     1.0416     1.7761     7.0493 
   C  33    2.6902     5.4499     1.7602     1.7761     1.0416     7.6341 
   C  34    2.7087     6.4178     3.0693     1.8001     2.0693     8.0301 
   C  35    3.0693     6.3321     2.7087     2.0693     1.8001     8.2948 
   C  36    3.5980     7.4380     4.1541     2.7916     3.1541     8.8657 
   C  37    4.1541     7.2843     3.5980     3.1541     2.7916     9.3565 
   C  38    4.5639     8.2761     4.7957     3.6751     3.8199     9.8728 
   C  39    4.7957     8.2070     4.5639     3.8199     3.6751    10.0982 
   C  40    4.7208     8.6885     5.7129     4.1441     4.7275     9.6717 
   H  41    2.3204     2.3231     3.2838     3.2722     3.6615     3.0071 
   H  42    2.8770     1.8111     3.5630     3.7896     4.0707     2.5306 
   H  43    3.3288     1.0168     3.5692     4.1438     4.2427     2.5498 
   H  44    3.3101     1.8071     2.2140     3.6295     3.1852     4.7151 
   H  45    2.8477     2.5098     1.4462     2.9920     2.4379     5.2617 
   H  46    2.7081     3.9224     4.3793     3.6783     4.4104     3.4602 
   H  47    3.1393     4.2959     4.8554     4.0900     4.8567     3.4977 
   H  48    3.9268     4.8244     5.6496     4.8645     5.6491     3.4977 
   H  49    5.4506     5.0398     6.9037     6.4383     7.1012     2.6215 
   H  50    5.5058     4.9822     6.9262     6.4969     7.1441     2.5045 
   H  51    4.4087     2.3416     5.1279     5.3560     5.6671     0.9341 
   H  52    4.0840     1.6200     2.9969     4.4376     3.9803     4.6444 
   H  53    5.7477     3.6443     6.5952     6.7235     7.1018     0.6199 
   H  54    5.8042     3.1023     6.3853     6.7397     6.9975     0.6200 
   H  55    4.9375     2.4047     5.5241     5.8664     6.1223     0.6200 
   H  56    5.2378     5.9319     6.9905     6.1501     6.9671     4.0130 
   H  57    5.9105     5.9036     7.5111     6.8700     7.6117     3.5191 
   H  58    5.2189     1.5967     4.3844     5.7119     5.3497     4.1862 
   H  59    4.4254     1.0812     3.6296     4.9174     4.5800     4.0234 
   H  60    6.3645     4.7655     7.4559     7.3622     7.8577     1.7733 
   H  61    1.4158     5.0696     3.3533     1.8397     2.8292     5.7540 
   H  62    3.3533     3.6026     1.4158     3.1408     2.2901     6.4097 
   H  63    4.4906     7.3503     3.6572     3.5000     2.9757     9.5766 
   H  64    6.2080     2.2900     5.5499     6.7882     6.4970     4.0176 
   H  65    5.0788     8.8509     5.4049     4.2256     4.4232    10.3611 
   H  66    5.4049     8.7490     5.0788     4.4232     4.2256    10.6979 
   H  67    4.8773     8.8139     5.6573     4.1946     4.6587     9.9743 
   H  68    5.3307     9.3003     6.3271     4.7641     5.3389    10.2251 
   H  69    4.6424     8.6060     5.8341     4.1858     4.8747     9.4003 
   H  70    5.8611     5.7826     3.8623     5.4050     4.4154     8.7725 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.4007     0.0000 
   C  33    5.9334     2.0694     0.0000 
   C  34    7.0917     1.0417     1.8002     0.0000 
   C  35    6.8841     1.8002     1.0417     1.0416     0.0000 
   C  36    8.1436     1.8378     2.7996     1.0850     1.8500     0.0000 
   C  37    7.7663     2.7996     1.8378     1.8500     1.0850     2.1554 
   C  38    8.9161     2.8242     3.1971     1.8750     2.1554     1.0849 
   C  39    8.7450     3.1971     2.8242     2.1554     1.8750     1.8750 
   C  40    9.4841     3.1026     4.5095     2.7276     3.5820     1.7321 
   H  41    3.3186     4.0660     4.7031     5.0287     5.3009     5.8974 
   H  42    2.8095     4.6355     5.1048     5.5718     5.7745     6.4724 
   H  43    2.0127     5.0748     5.2412     5.9438     6.0161     6.9060 
   H  44    2.0127     4.6701     3.9427     5.2314     4.9208     6.3077 
   H  45    2.8095     4.0190     3.1505     4.5026     4.1399     5.5853 
   H  46    4.9216     4.1073     5.3968     5.1486     5.7164     5.7802 
   H  47    5.2902     4.4477     5.8290     5.4882     6.1045     6.0601 
   H  48    5.7986     5.1645     6.6139     6.1994     6.8575     6.7075 
   H  49    5.8807     6.8780     8.1168     7.9197     8.4895     8.4997 
   H  50    5.8092     6.9555     8.1639     7.9971     8.5528     8.5909 
   H  51    3.1130     6.1480     6.7004     7.1173     7.3639     7.9731 
   H  52    1.4157     5.4785     4.6957     6.0344     5.6925     7.1126 
   H  53    4.2301     7.4457     8.1401     8.4459     8.7625     9.2421 
   H  54    3.5406     7.5487     8.0195     8.5111     8.7251     9.3757 
   H  55    3.0203     6.6871     7.1461     7.6420     7.8483     8.5179 
   H  56    6.8669     6.3605     7.9141     7.3783     8.0994     7.7848 
   H  57    6.7657     7.1927     8.6002     8.2266     8.8806     8.7079 
   H  58    0.6200     6.7503     6.1053     7.3792     7.0908     8.4472 
   H  59    0.6200     5.9549     5.3693     6.5963     6.3383     7.6606 
   H  60    5.3959     7.9737     8.8987     9.0028     9.4290     9.7079 
   H  61    5.9829     1.7670     3.5613     2.7811     3.5421     3.2991 
   H  62    3.7400     4.0574     2.6272     4.2747     3.6688     5.3449 
   H  63    7.7587     3.2887     1.9465     2.4032     1.4963     2.7754 
   H  64    1.4158     7.8164     7.2863     8.4990     8.2585     9.5550 
   H  65    9.5088     3.3217     3.8171     2.4337     2.7755     1.4962 
   H  66    9.2551     3.8171     3.3217     2.7755     2.4337     2.4337 
   H  67    9.5672     3.1705     4.3075     2.5971     3.3203     1.5200 
   H  68   10.1011     3.7225     5.0868     3.3211     4.1327     2.2901 
   H  69    9.4411     3.1572     4.7839     2.9838     3.9249     2.1115 
   H  70    5.5423     6.1064     4.1446     5.9339     5.0090     6.8589 

              C  37      C  38      C  39      C  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.8750     0.0000 
   C  39    1.0849     1.0850     0.0000 
   C  40    3.7624     2.0474     3.1316     0.0000 
   H  41    6.3716     6.8823     7.0919     6.8524     0.0000 
   H  42    6.8303     7.4373     7.5967     7.4696     0.6308     0.0000 
   H  43    7.0342     7.8188     7.8762     8.0226     1.3567     0.7983 
   H  44    5.7673     7.0032     6.7646     7.7700     2.8669     2.7158 
   H  45    4.9709     6.2415     5.9742     7.0992     3.0045     3.0192 
   H  46    6.7953     6.8497     7.3037     6.3244     1.6667     2.1123 
   H  47    7.1770     7.1387     7.6422     6.4885     2.1024     2.4888 
   H  48    7.9228     7.7915     8.3461     6.9950     2.7761     3.0607 
   H  49    9.5704     9.5795    10.0750     8.8408     3.6657     3.6294 
   H  50    9.6350     9.6692    10.1525     8.9533     3.6734     3.6113 
   H  51    8.4239     8.9682     9.1733     8.8394     2.0886     1.5965 
   H  52    6.5033     7.7924     7.5197     8.5790     3.3213     3.0291 
   H  53    9.8331    10.2683    10.5410     9.9619     3.4617     3.0425 
   H  54    9.7743    10.3667    10.5505    10.2313     3.4844     2.9539 
   H  55    8.8977     9.5013     9.6749     9.4134     2.6211     2.0783 
   H  56    9.1489     8.8677     9.5007     7.8558     4.0547     4.2538 
   H  57    9.9488     9.7928    10.3708     8.8725     4.3596     4.4066 
   H  58    7.9195     9.1695     8.9293     9.8494     3.8913     3.4059 
   H  59    7.1957     8.3987     8.1891     9.0531     3.2199     2.7970 
   H  60   10.5119    10.7660    11.1396    10.2440     4.2031     3.9061 
   H  61    4.5653     4.3768     4.9162     3.9188     2.9892     3.6187 
   H  62    4.3140     5.8242     5.3767     6.9868     4.0597     4.1383 
   H  63    0.6200     2.4337     1.4962     4.3700     6.6263     7.0463 
   H  64    9.1082    10.3134    10.1078    10.8989     4.5693     3.9966 
   H  65    2.4337     0.6201     1.4963     1.8444     7.3872     7.9557 
   H  66    1.4962     1.4963     0.6201     3.4996     7.6932     8.1896 
   H  67    3.3416     1.5279     2.6062     0.6201     7.0910     7.6959 
   H  68    4.2146     2.4017     3.4741     0.6200     7.4372     8.0577 
   H  69    4.2323     2.6111     3.6865     0.6200     6.6632     7.2892 
   H  70    5.1087     6.9535     6.1487     8.5909     6.6767     6.6922 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.2317     0.0000 
   H  45    2.7157     0.7983     0.0000 
   H  46    2.9104     4.4839     4.4948     0.0000 
   H  47    3.2791     4.9463     4.9746     0.4839     0.0000 
   H  48    3.8172     5.6428     5.7212     1.2706     0.7970     0.0000 
   H  49    4.1740     6.3373     6.6283     2.7780     2.4418     1.8462 
   H  50    4.1334     6.3114     6.6195     2.8500     2.5308     1.9624 
   H  51    1.6859     3.9049     4.3969     2.7781     2.9195     3.1140 
   H  52    2.3777     0.8091     1.5532     4.9835     5.4234     6.0675 
   H  53    3.1394     5.3248     5.8551     3.6649     3.6211     3.4820 
   H  54    2.8230     4.8727     5.4831     4.0634     4.1143     4.1143 
   H  55    1.9787     4.1084     4.6752     3.3590     3.4819     3.6211 
   H  56    4.9575     6.9129     7.0354     2.6120     2.1355     1.3414 
   H  57    5.0054     7.1222     7.3586     3.2037     2.7806     2.0285 
   H  58    2.6135     2.1704     2.9551     5.5145     5.8925     6.4129 
   H  59    2.0396     1.4285     2.2261     4.8740     5.2779     5.8516 
   H  60    4.1569     6.3808     6.8529     3.9461     3.7574     3.3700 
   H  61    4.2588     4.6754     4.2580     2.4911     2.7619     3.4338 
   H  62    3.8641     1.8021     1.1484     5.4365     5.9203     6.6929 
   H  63    7.1845     5.7465     4.9492     7.1756     7.5765     8.3379 
   H  64    3.2143     3.3436     4.1376     6.0786     6.3958     6.8027 
   H  65    8.3652     7.6083     6.8510     7.2568     7.5192     8.1406 
   H  66    8.4495     7.2603     6.4648     7.9236     8.2622     8.9649 
   H  67    8.2044     7.7818     7.0772     6.6913     6.8885     7.4344 
   H  68    8.6231     8.3899     7.7174     6.8469     6.9867     7.4580 
   H  69    7.8854     7.8076     7.1749     5.9993     6.1252     6.5848 
   H  70    6.2957     4.0684     3.6817     8.0791     8.5629     9.3357 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.1500     0.0000 
   H  51    2.7780     2.7000     0.0000 
   H  52    6.5505     6.5069     3.9361     0.0000 
   H  53    2.2958     2.1611     1.4729     5.2642     0.0000 
   H  54    3.1353     3.0073     1.4035     4.6987     0.8768     0.0000 
   H  55    3.0403     2.9400     0.5866     4.0246     1.2400     0.8769 
   H  56    1.5504     1.7000     3.9197     7.2829     3.7870     4.5801 
   H  57    0.9071     1.0148     3.6747     7.3818     3.1552     4.0130 
   H  58    6.4921     6.4183     3.7192     1.4195     4.7844     4.0560 
   H  59    6.1208     6.0622     3.4055     0.7966     4.6410     4.0129 
   H  60    1.7000     1.5504     2.4759     6.3816     1.1753     2.0000 
   H  61    5.2031     5.2925     4.9234     5.4228     6.0607     6.3128 
   H  62    7.7166     7.7152     5.5444     2.3456     7.0034     6.6226 
   H  63    9.9381     9.9957     8.6426     6.4447    10.0758     9.9659 
   H  64    6.5493     6.4527     3.8174     2.6199     4.5499     3.7162 
   H  65    9.9521    10.0477     9.4663     8.4004    10.7381    10.8682 
   H  66   10.6951    10.7725     9.7710     7.9993    11.1466    11.1432 
   H  67    9.2754     9.3829     9.1187     8.5898    10.2934    10.5186 
   H  68    9.3034     9.4202     9.4050     9.1989    10.4992    10.7915 
   H  69    8.4296     8.5472     8.5958     8.6129     9.6590     9.9742 
   H  70   10.3097    10.2993     7.9733     4.2055     9.3862     8.8847 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    4.3170     0.0000 
   H  57    3.9474     1.0739     0.0000 
   H  58    3.5953     7.4869     7.3799     0.0000 
   H  59    3.4066     6.9932     6.9844     0.7970     0.0000 
   H  60    2.3826     3.2400     2.3716     5.9565     5.7875     0.0000 
   H  61    5.5004     4.5978     5.4553     6.4571     5.6789     6.4346 
   H  62    5.8213     8.0256     8.4166     3.7436     3.1235     7.9963 
   H  63    9.0923     9.5903    10.3562     7.8640     7.1699    10.8056 
   H  64    3.5140     7.7309     7.4559     1.2046     1.9203     5.7113 
   H  65   10.0083     9.1648    10.1193     9.7720     8.9980    11.1930 
   H  66   10.2670    10.1148    10.9890     9.4151     8.6882    11.7547 
   H  67    9.6845     8.3488     9.3490     9.8999     9.1076    10.6312 
   H  68    9.9820     8.2575     9.2915    10.4686     9.6723    10.7438 
   H  69    9.1763     7.3820     8.4149     9.8377     9.0409     9.8807 
   H  70    8.1597    10.6675    11.0358     5.2704     4.9600    10.4491 

              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    7.3557     4.9479     9.0637     0.0000 
   H  65    4.7674     6.4442     2.9537    10.9099     0.0000 
   H  66    5.5339     5.7993     1.7091    10.6024     1.7092     0.0000 
   H  67    4.2328     6.8649     3.9308    10.9826     1.2403     2.9259 
   H  68    4.4817     7.5903     4.8067    11.5155     2.0516     3.7598 
   H  69    3.6831     7.1605     4.8488    10.8500     2.4563     4.0869 
   H  70    7.1787     2.6430     4.6632     6.3464     7.5365     6.3395 

              H  67      H  68      H  69      H  70
              --------------------------------------------
   H  67    0.0000 
   H  68    0.8769     0.0000 
   H  69    1.2401     0.8768     0.0000 
   H  70    8.3038     9.1360     8.9119     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3432181586
   O   3   -0.3457048358
   O   4   -0.3805523106
   O   5   -0.3876951548
   O   6   -0.5056618305
   O   7   -0.5057462234
   O   8   -0.2918829158
   O   9   -0.3874209389
   O  10   -0.2863576421
   O  11   -0.2864820961
   O  12   -0.4943769270
   N  13   -0.3249302542
   C  14    0.0933904181
   C  15    0.1325473275
   C  16    0.0140899770
   C  17    0.0123317847
   C  18    0.0302006322
   C  19    0.0070306118
   C  20    0.1618490532
   C  21    0.0161321399
   C  22    0.0381577676
   C  23    0.0963372573
   C  24    0.0861328947
   C  25    0.1344642272
   C  26    0.1900374902
   C  27    0.1321756429
   C  28    0.0784225189
   C  29    0.0782192744
   C  30   -0.0360977478
   C  31    0.1051491138
   C  32    0.2016372070
   C  33    0.1982470926
   C  34    0.0747577237
   C  35    0.0367288125
   C  36    0.1315809641
   C  37   -0.0500004844
   C  38   -0.0192021144
   C  39   -0.0575928780
   C  40    0.0788165219
   H  41    0.0649455388
   H  42    0.0325717404
   H  43    0.0325717404
   H  44    0.0346573995
   H  45    0.0346573995
   H  46    0.0910256567
   H  47    0.0329884671
   H  48    0.0329884671
   H  49    0.0486008888
   H  50    0.0634565937
   H  51    0.0620372689
   H  52    0.2107535229
   H  53    0.0255353938
   H  54    0.0255353938
   H  55    0.0255353938
   H  56    0.1185505737
   H  57    0.1185505737
   H  58    0.0637361705
   H  59    0.0637361705
   H  60    0.2099562896
   H  61    0.2921763361
   H  62    0.2921747629
   H  63    0.0624827505
   H  64    0.2099694077
   H  65    0.0654211947
   H  66    0.0618904074
   H  67    0.0659935189
   H  68    0.0659935189
   H  69    0.0659935189
   H  70    0.1453996612


BOND ANGLES
  14    2   20   C3   O3   C3    120.007
  20    3   24   C3   O3   C3    119.999
  15    4   52   C3   O3   HO    120.010
  23    5   60   C3   O3   HO    120.011
  25    6   61  Car   O3   HO    120.002
  27    7   62  Car   O3   HO    119.997
  31    9   64   C3   O3   HO    120.002
  36   12   40  Car   O3   C3    119.998
  22   13   56   C3   N3   HC    119.998
  22   13   57   C3   N3   HC    120.005
  56   13   57   HC   N3   HC    119.997
   2   14   16   O3   C3   C3    120.219
   2   14   18   O3   C3  Car    120.227
   2   14   41   O3   C3   HC     60.110
  16   14   18   C3   C3  Car    119.554
  16   14   41   C3   C3   HC     60.108
  18   14   41  Car   C3   HC    179.662
   4   15   16   O3   C3   C3    150.222
   4   15   17   O3   C3   C3     90.218
   4   15   26   O3   C3   C2     59.999
  16   15   17   C3   C3   C3    119.560
  16   15   26   C3   C3   C2     90.223
  17   15   26   C3   C3   C2    150.217
  14   16   15   C3   C3   C3    119.560
  14   16   42   C3   C3   HC     80.140
  14   16   43   C3   C3   HC    160.294
  15   16   42   C3   C3   HC    160.300
  15   16   43   C3   C3   HC     80.146
  42   16   43   HC   C3   HC     80.154
  15   17   19   C3   C3  Car    119.554
  15   17   44   C3   C3   HC     80.150
  15   17   45   C3   C3   HC    160.302
  19   17   44  Car   C3   HC    160.297
  19   17   45  Car   C3   HC     80.145
  44   17   45   HC   C3   HC     80.152
  14   18   19   C3  Car  Car    120.886
  14   18   25   C3  Car  Car    119.116
  19   18   25  Car  Car  Car    119.998
  17   19   18   C3  Car  Car    120.886
  17   19   27   C3  Car  Car    119.116
  18   19   27  Car  Car  Car    119.998
   2   20    3   O3   C3   O3    119.996
   2   20   21   O3   C3   C3    120.007
   2   20   46   O3   C3   HC     60.005
   3   20   21   O3   C3   C3    119.997
   3   20   46   O3   C3   HC    179.974
  21   20   46   C3   C3   HC     60.002
  20   21   22   C3   C3   C3    120.007
  20   21   47   C3   C3   HC     79.998
  20   21   48   C3   C3   HC    159.994
  22   21   47   C3   C3   HC    159.995
  22   21   48   C3   C3   HC     79.999
  47   21   48   HC   C3   HC     79.996
  13   22   21   N3   C3   C3    120.007
  13   22   23   N3   C3   C3    119.992
  13   22   49   N3   C3   HC     59.997
  21   22   23   C3   C3   C3    120.001
  21   22   49   C3   C3   HC    179.974
  23   22   49   C3   C3   HC     59.995
   5   23   22   O3   C3   C3    120.008
   5   23   24   O3   C3   C3    119.994
   5   23   50   O3   C3   HC     60.002
  22   23   24   C3   C3   C3    119.998
  22   23   50   C3   C3   HC     60.006
  24   23   50   C3   C3   HC    179.974
   3   24   23   O3   C3   C3    119.998
   3   24   30   O3   C3   C3    120.001
   3   24   51   O3   C3   HC     59.998
  23   24   30   C3   C3   C3    120.001
  23   24   51   C3   C3   HC    179.974
  30   24   51   C3   C3   HC     60.003
   6   25   18   O3  Car  Car    119.998
   6   25   28   O3  Car  Car    120.001
  18   25   28  Car  Car  Car    120.001
   8   26   15   O2   C2   C3    119.995
   8   26   31   O2   C2   C3    120.004
  15   26   31   C3   C2   C3    120.001
   7   27   19   O3  Car  Car    119.998
   7   27   29   O3  Car  Car    120.001
  19   27   29  Car  Car  Car    120.001
  25   28   29  Car  Car  Car    120.001
  25   28   32  Car  Car   C2    119.113
  29   28   32  Car  Car   C2    120.886
  27   29   28  Car  Car  Car    120.001
  27   29   33  Car  Car   C2    119.113
  28   29   33  Car  Car   C2    120.886
  24   30   53   C3   C3   HC     90.007
  24   30   54   C3   C3   HC    179.974
  24   30   55   C3   C3   HC     89.997
  53   30   54   HC   C3   HC     89.995
  53   30   55   HC   C3   HC    179.974
  54   30   55   HC   C3   HC     90.000
   9   31   26   O3   C3   C2    120.001
   9   31   58   O3   C3   HC     79.998
   9   31   59   O3   C3   HC    159.997
  26   31   58   C2   C3   HC    160.001
  26   31   59   C2   C3   HC     80.002
  58   31   59   HC   C3   HC     79.999
  10   32   28   O2   C2  Car    120.227
  10   32   34   O2   C2  Car    120.219
  28   32   34  Car   C2  Car    119.554
  11   33   29   O2   C2  Car    120.227
  11   33   35   O2   C2  Car    120.219
  29   33   35  Car   C2  Car    119.554
  32   34   35   C2  Car  Car    119.560
  32   34   36   C2  Car  Car    119.559
  35   34   36  Car  Car  Car    120.881
  33   35   34   C2  Car  Car    119.560
  33   35   37   C2  Car  Car    119.559
  34   35   37  Car  Car  Car    120.881
  12   36   34   O3  Car  Car    120.217
  12   36   38   O3  Car  Car    120.223
  34   36   38  Car  Car  Car    119.560
  35   37   39  Car  Car  Car    119.560
  35   37   63  Car  Car   HC    120.216
  39   37   63  Car  Car   HC    120.224
  36   38   39  Car  Car  Car    119.559
  36   38   65  Car  Car   HC    120.221
  39   38   65  Car  Car   HC    120.221
  37   39   38  Car  Car  Car    119.559
  37   39   66  Car  Car   HC    120.221
  38   39   66  Car  Car   HC    120.221
  12   40   67   O3   C3   HC     89.996
  12   40   68   O3   C3   HC    179.974
  12   40   69   O3   C3   HC     89.999
  67   40   68   HC   C3   HC     90.005
  67   40   69   HC   C3   HC    179.974
  68   40   69   HC   C3   HC     90.000


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


CHIRAL ATOMS
  65   38   39   66      0.026
  65   38   39   66      0.026
  65   38   39   66      0.026
  65   38   39   66      0.026
  65   38   39   66      0.026
  65   38   39   66      0.026