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[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate ID: AN-5650
CAS:85801-02-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1ccc(C(=O)n2c(c(c3c2ccc(OC)c3)CC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)cc1	5282183
FORMULA: C34H40ClNO4
MASS: 562.1387
EXACT MASS: 561.2645864
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    7.3896     0.0000 
   O   3    8.5542     4.2705     0.0000 
   O   4    4.5826     5.9578     4.7334     0.0000 
   O   5    7.3938     1.7321     2.5594     4.8918     0.0000 
   N   6    4.5826     4.2551     3.9773     1.7321     3.3737     0.0000 
   C   7    5.4134     2.6458     3.5497     3.3236     2.0000     1.6094 
   C   8    6.0187     3.0842     2.6458     3.0569     1.8351     1.6117 
   C   9    4.4626     3.5072     4.2473     2.6708     2.9905     0.9940 
   C  10    5.5736     4.0513     3.0000     2.0845     2.8203     0.9941 
   C  11    5.8407     1.7321     3.9283     4.3069     1.7321     2.5787 
   C  12    7.0186     3.0200     1.7321     3.7900     1.3783     2.5575 
   C  13    6.2403     4.7876     2.6458     2.0895     3.3276     1.8227 
   C  14    3.6922     3.8158     5.2245     3.1646     3.7123     1.7763 
   C  15    4.0000     5.2175     4.7384     1.0001     4.3705     1.0000 
   C  16    7.5590     3.9534     1.0000     3.7928     2.2402     2.9792 
   C  17    7.2096     4.7465     1.7320     3.0636     3.0992     2.6956 
   C  18    6.8408     1.0000     3.5223     4.9992     1.0000     3.3236 
   C  19    3.0000     5.5740     5.6686     1.7321     4.9993     1.7321 
   C  20   10.6578     3.4641     6.4691     9.3480     4.5826     7.6822 
   C  21   11.6306     4.3589     6.9155    10.1404     5.2915     8.5095 
   C  22    9.9889     2.6457     5.4790     8.4192     3.6056     6.7791 
   C  23   14.0204     6.9282     9.4585    12.7780     7.9373    11.1323 
   C  24   13.2951     6.0827     8.4635    11.8647     7.0000    10.2404 
   C  25    8.3838     1.0000     4.2677     6.7035     2.0001     5.0499 
   C  26   12.3320     5.1961     7.9155    11.0603     6.2450     9.4059 
   C  27    2.6457     5.0791     5.9313     2.6458     4.8131     2.0000 
   C  28    2.6457     6.5717     6.4627     2.0001     5.9760     2.6458 
   C  29    9.0054     1.7320     5.2003     7.6446     3.0000     5.9633 
   C  30   14.9751     7.8103    10.0716    13.5911     8.7179    11.9718 
   C  31   10.3755     3.0000     4.9156     8.3559     3.4641     6.8039 
   C  32   13.5880     6.2450     8.1102    11.8199     6.9282    10.2568 
   C  33    1.7320     5.7134     6.9181     3.4641     5.6619     3.0000 
   C  34    1.7320     7.0734     7.3788     3.0001     6.6787     3.4642 
   C  35   15.7182     8.6602    11.0575    14.4990     9.6437    12.8601 
   C  36    9.1679     5.2674     1.0000     5.0423     3.5594     4.5992 
   C  37    1.0000     6.6904     7.5825     3.6056     6.5404     3.6056 
   C  38   16.6657     9.5394    11.7151    15.3188    10.4404    13.7032 
   C  39   17.4228    10.3923    12.6915    16.2224    11.3578    14.5890 
   C  40   16.9002     9.6436    11.4625    15.2841    10.3924    13.7155 
   H  41    5.9779     1.4155     4.4161     4.8577     2.0295     3.1257 
   H  42    5.2617     2.1829     4.4262     4.1448     2.3451     2.4246 
   H  43    7.3543     2.5430     1.8397     4.3690     0.8249     3.0271 
   H  44    6.1128     5.3688     3.1408     1.7002     3.9422     1.9872 
   H  45    4.1492     3.2660     5.1420     3.6740     3.3649     2.1302 
   H  46    3.2775     4.1190     5.8342     3.5785     4.2173     2.3459 
   H  47    3.2890     4.3844     5.3777     2.7018     4.1243     1.5943 
   H  48    7.6476     5.3093     1.8397     3.3201     3.6281     3.2152 
   H  49   10.9247     3.8917     7.0755     9.8272     5.1245     8.1411 
   H  50   10.1498     3.1021     6.4706     9.0484     4.3998     7.3555 
   H  51   11.4045     4.0507     6.3376     9.7052     4.8263     8.1058 
   H  52   12.1562     4.8280     7.0527    10.5011     5.6193     8.9027 
   H  53   14.3212     7.3421    10.0218    13.2373     8.4275    11.5737 
   H  54   13.5366     6.5469     9.3123    12.4500     7.6548    10.7820 
   H  55    8.2366     1.0812     3.6490     6.2500     1.4332     4.6426 
   H  56    8.9460     1.5968     4.1674     7.0443     2.1944     5.4394 
   H  57   12.1994     5.2330     8.2408    11.1631     6.4222     9.4809 
   H  58    3.1407     4.4620     5.5527     2.8292     4.2596     1.7732 
   H  59    3.1408     6.9340     6.4422     1.7733     6.2025     2.8293 
   H  60    8.8228     1.8397     5.6832     7.7926     3.3534     6.0809 
   H  61   14.7066     7.4597     9.5403    13.1652     8.2785    11.5695 
   H  62   15.4764     8.2506    10.3012    13.9616     9.0740    12.3665 
   H  63    9.8186     2.4825     4.3872     7.7359     2.8441     6.1872 
   H  64   10.6553     3.3532     4.6408     8.3765     3.5191     6.8924 
   H  65   10.9392     3.5505     5.4633     8.9759     4.0842     7.4212 
   H  66   13.0036     5.6451     7.5210    11.2000     6.3083     9.6383 
   H  67   13.8029     6.4222     7.9467    11.8346     6.9560    10.3159 
   H  68   14.1755     6.8485     8.7038    12.4399     7.5482    10.8756 
   H  69    1.8397     5.5677     7.1676     4.0131     5.7051     3.3533 
   H  70    1.8396     7.6922     7.8768     3.3533     7.2715     4.0131 
   H  71   15.6143     8.6823    11.2926    14.5775     9.7593    12.9150 
   H  72    8.7048     5.3472     1.1766     4.4806     3.6156     4.1716 
   H  73    9.5811     5.8860     1.6199     5.3200     4.1793     5.0462 
   H  74    9.6486     5.2600     1.1766     5.6164     3.6103     5.0668 
   H  75   17.8252    10.7157    12.8344    16.4900    11.6084    14.8781 
   H  76   17.9042    10.9336    13.2986    16.7882    11.9333    15.1452 
   H  77   17.0335    10.0966    12.5775    15.9744    11.1362    14.3208 
   H  78   16.3027     9.0317    10.8573    14.6640     9.7723    13.0962 
   H  79   17.0734     9.7593    11.3473    15.2953    10.4108    13.7596 
   H  80   17.4992    10.2565    12.0691    15.9040    11.0123    14.3347 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    0.9940     1.6094     0.0000 
   C  10    1.6117     1.0000     1.6094     0.0000 
   C  11    1.0000     1.7763     1.7763     2.5818     0.0000 
   C  12    1.8227     1.0000     2.5961     1.7320     2.2532     0.0000 
   C  13    2.5575     1.7320     2.5961     1.0000     3.4782     2.0000 
   C  14    1.7763     2.5787     1.0000     2.5787     2.1682     3.5400 
   C  15    2.5787     2.5818     1.7763     1.7763     3.5104     3.4782 
   C  16    2.6956     1.7321     3.3000     2.0000     3.2419     1.0001 
   C  17    2.9792     2.0000     3.3000     1.7321     3.7443     1.7321 
   C  18    1.7321     2.0845     2.6708     3.0569     1.0001     2.0895 
   C  19    3.0519     3.3251     2.0846     2.6708     3.8433     4.2883 
   C  20    6.0828     6.3424     6.9706     7.3420     5.1962     5.9336 
   C  21    6.9282     7.1004     7.8464     8.0984     6.0828     6.5952 
   C  22    5.1962     5.3907     6.1174     6.3904     4.3589     4.9450 
   C  23    9.5395     9.7438    10.4345    10.7424     8.6603     9.2356 
   C  24    8.6602     8.8189     9.5766     9.8148     7.8103     8.2788 
   C  25    3.4641     3.7017     4.3906     4.7001     2.6458     3.3778 
   C  26    7.8102     8.0363     8.7025     9.0361     6.9282     7.5664 
   C  27    2.8139     3.3730     1.8352     2.9905     3.3979     4.3730 
   C  28    4.0464     4.2573     3.0843     3.5072     4.8420     5.1910 
   C  29    4.3589     4.6765     5.2388     5.6709     3.4642     4.3777 
   C  30   10.3924    10.5419    11.3074    11.5360     9.5395     9.9792 
   C  31    5.2915     5.2992     6.2636     6.2808     4.5826     4.6890 
   C  32    8.7178     8.7633     9.6706     9.7437     7.9373     8.1286 
   C  33    3.6853     4.3321     2.7491     3.9900     4.1223     5.3304 
   C  34    4.6944     5.0512     3.7017     4.3906     5.3752     6.0197 
   C  35   11.2695    11.4585    12.1665    12.4558    10.3924    10.9242 
   C  36    4.4208     3.4641     5.0189     3.6055     4.8850     2.6458 
   C  37    4.5433     5.0829     3.5672     4.5921     5.0662     6.0803 
   C  38   12.1244    12.2673    13.0385    13.2599    11.2695    11.6888 
   C  39   13.0000    13.1778    13.8985    14.1736    12.1244    12.6246 
   C  40   12.1656    12.2274    13.1077    13.2074    11.3579    11.5828 
   H  41    1.5968     2.3930     2.2459     3.1957     0.6200     2.7969 
   H  42    1.0812     2.0449     1.4886     2.6661     0.6200     2.7097 
   H  43    1.9872     1.4158     2.8921     2.2901     2.1272     0.6200 
   H  44    3.0271     2.2901     2.8921     1.4158     3.9873     2.6200 
   H  45    1.5943     2.5326     1.1766     2.7666     1.7056     3.4170 
   H  46    2.3459     3.1892     1.6200     3.1892     2.5814     4.1384 
   H  47    2.1302     2.7666     1.1766     2.5326     2.6948     3.7624 
   H  48    3.5979     2.6200     3.8842     2.2901     4.3603     2.2901 
   H  49    6.5339     6.8512     7.3905     7.8482     5.6148     6.4880 
   H  50    5.7470     6.0919     6.5961     7.0856     4.8211     5.7733 
   H  51    6.5469     6.6526     7.4893     7.6452     5.7470     6.0961 
   H  52    7.3421     7.4475     8.2814     8.4390     6.5339     6.8779 
   H  53    9.9726    10.2184    10.8476    11.2183     9.0713     9.7439 
   H  54    9.1797     9.4373    10.0517    10.4373     8.2754     8.9809 
   H  55    3.1022     3.2100     4.0697     4.2092     2.4060     2.7994 
   H  56    3.8918     3.9988     4.8509     4.9963     3.1513     3.5297 
   H  57    7.8743     8.1740     8.7313     9.1727     6.9560     7.7720 
   H  58    2.2728     2.9359     1.3374     2.7136     2.7915     3.9296 
   H  59    4.3432     4.4215     3.4268     3.5780     5.2028     5.3024 
   H  60    4.4727     4.9092     5.2865     5.8861     3.5192     4.7242 
   H  61   10.0051    10.1099    10.9371    11.0988     9.1798     9.5126 
   H  62   10.8013    10.9060    11.7317    11.8942     9.9727    10.3032 
   H  63    4.6842     4.6792     5.6611     5.6611     4.0019     4.0778 
   H  64    5.4428     5.3367     6.4311     6.2921     4.8213     4.6327 
   H  65    5.9016     5.9193     6.8692     6.9005     5.1725     5.3023 
   H  66    8.1023     8.1434     9.0577     9.1239     7.3294     7.5114 
   H  67    8.8105     8.7861     9.7800     9.7511     8.0775     8.0963 
   H  68    9.3340     9.3833    10.2845    10.3637     8.5470     8.7462 
   H  69    3.7869     4.5377     2.9285     4.3206     4.0765     5.5221 
   H  70    5.2951     5.6143     4.3047     4.9097     5.9912     6.5701 
   H  71   11.3139    11.5554    12.1871    12.5551    10.4108    11.0676 
   H  72    4.1858     3.1995     4.6840     3.1879     4.7611     2.5121 
   H  73    4.9852     4.0130     5.5341     4.0601     5.4859     3.2380 
   H  74    4.7260     3.8121     5.4043     4.0750     5.0820     2.9083 
   H  75   13.3004    13.4372    14.2150    14.4285    12.4460    12.8480 
   H  76   13.5515    13.7485    14.4408    14.7458    12.6651    13.2096 
   H  77   12.7227    12.9429    13.6029    13.9418    11.8266    12.4282 
   H  78   11.5478    11.6074    12.4914    12.5874    10.7436    10.9641 
   H  79   12.2321    12.2437    13.1885    13.2127    11.4562    11.5601 
   H  80   12.7835    12.8474    13.7242    13.8272    11.9727    12.2016 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.5400     0.0000 
   C  15    2.2532     2.1682     0.0000 
   C  16    1.7321     4.2911     3.7443     0.0000 
   C  17    1.0001     4.2911     3.2419     1.0000     0.0000 
   C  18    3.7900     3.1646     4.3069     3.0636     3.7928     0.0000 
   C  19    3.2470     1.9835     1.0000     4.6691     4.2281     4.7552 
   C  20    7.9099     7.2304     8.6614     6.6233     7.5860     4.3588 
   C  21    8.5926     8.1603     9.4998     7.1934     8.1800     5.1961 
   C  22    6.9289     6.4600     7.7684     5.6236     6.5881     3.4640 
   C  23   11.2345    10.6769    12.1169     9.8035    10.7966     7.8102 
   C  24   10.2788     9.8717    11.2314     8.8240     9.8194     6.9281 
   C  25    5.3092     4.7826     6.0372     4.1840     5.0887     1.7320 
   C  26    9.5597     8.9519    10.3884     8.1846     9.1682     6.0827 
   C  27    3.7755     1.2732     1.7320     4.9432     4.6905     4.3784 
   C  28    3.9113     2.9120     1.7321     5.4722     4.9113     5.7546 
   C  29    6.3043     5.5154     6.9370     5.1719     6.0859     2.6457 
   C  30   11.9783    11.5892    12.9633    10.4874    11.4862     8.6602 
   C  31    6.6872     6.7453     7.8038     5.2209     6.2148     3.6055 
   C  32   10.1175    10.0607    11.2560     8.5730     9.5730     6.9999 
   C  33    4.7665     1.9631     2.6457     5.9342     5.6892     5.1217 
   C  34    4.8748     3.2730     2.6458     6.3816     5.8726     6.3386 
   C  35   12.9242    12.4039    13.8463    11.4555    12.4530     9.5394 
   C  36    3.0000     6.0147     5.2320     1.7320     2.0000     4.5195 
   C  37    5.2417     2.8982     3.0000     6.5848     6.2138     6.0610 
   C  38   13.6858    13.3105    14.6951    12.1698    13.1697    10.3923 
   C  39   14.6239    14.1320    15.5762    13.1281    14.1275    11.2694 
   C  40   13.5651    13.4512    14.7138    11.9890    12.9870    10.4403 
   H  41    4.0982     2.4135     4.0167     3.7955     4.3465     1.0812 
   H  42    3.6325     1.6334     3.2645     3.6647     4.0443     1.5968 
   H  43    2.6200     3.7624     3.9873     1.4158     2.2901     1.7002 
   H  44    0.6200     3.7624     2.1272     2.2901     1.4158     4.3690 
   H  45    3.7624     0.6200     2.6948     4.2636     4.4066     2.7018 
   H  46    4.1384     0.6200     2.5814     4.9074     4.9074     3.5785 
   H  47    3.4170     0.6200     1.7056     4.4066     4.2636     3.6740 
   H  48    1.4158     4.8667     3.6504     1.4158     0.6200     4.3728 
   H  49    8.4501     7.5857     9.1089     7.2046     8.1585     4.8280 
   H  50    7.7151     6.7899     8.3195     6.5305     7.4661     4.0506 
   H  51    8.0961     7.8664     9.1021     6.6528     7.6454     4.8210 
   H  52    8.8775     8.6429     9.8988     7.4094     8.4054     5.6147 
   H  53   11.7394    11.0464    12.5512    10.3396    11.3288     8.2505 
   H  54   10.9730    10.2499    11.7580     9.5982    10.5830     7.4596 
   H  55    4.7605     4.5742     5.6402     3.5753     4.4939     1.4155 
   H  56    5.5140     5.3124     6.4365     4.2308     5.1838     2.1828 
   H  57    9.7496     8.9121    10.4500     8.4451     9.4151     6.1647 
   H  58    3.5959     0.6534     1.8396     4.5836     4.4445     3.7792 
   H  59    3.8238     3.3969     1.8398     5.4713     4.8154     6.0724 
   H  60    6.5886     5.4505     7.0288     5.5751     6.4519     2.8292 
   H  61   11.5079    11.2622    12.5653     9.9870    10.9869     8.2753 
   H  62   12.2971    12.0491    13.3622    10.7657    11.7657     9.0712 
   H  63    6.0773     6.1692     7.1872     4.6383     5.6273     3.0147 
   H  64    6.6093     6.9885     7.8896     5.0551     6.0551     3.8241 
   H  65    7.2989     7.3287     8.4210     5.8113     6.8081     4.2047 
   H  66    9.5018     9.4595    10.6376     7.9661     8.9661     6.3870 
   H  67   10.0662    10.2254    11.3157     8.4732     9.4702     7.1151 
   H  68   10.7338    10.6641    11.8746     9.1818    10.1815     7.6141 
   H  69    5.1619     2.0110     3.1407     6.2026     6.0456     5.0717 
   H  70    5.3232     3.8930     3.1408     6.8846     6.3232     6.9508 
   H  71   13.0652    12.3751    13.8924    11.6430    12.6358     9.5918 
   H  72    2.4825     5.6840     4.7339     1.5200     1.4955     4.5216 
   H  73    3.3533     6.5336     5.6062     2.2900     2.3715     5.1383 
   H  74    3.5505     6.3886     5.7538     2.1114     2.5557     4.6018 
   H  75   14.8431    14.4842    15.8704    13.3120    14.3120    11.5683 
   H  76   15.2094    14.6525    16.1294    13.7252    14.7241    11.8230 
   H  77   14.4280    13.7987    15.3014    12.9713    13.9681    10.9973 
   H  78   12.9474    12.8415    14.0947    11.3755    12.3739     9.8233 
   H  79   13.5268    13.5748    14.7595    11.9178    12.9113    10.5177 
   H  80   14.1829    14.0618    15.3329    12.6031    13.6006    11.0575 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    9.0368     0.0000 
   C  21    9.9249     1.0000     0.0000 
   C  22    8.1980     1.0000     1.7320     0.0000 
   C  23   12.5004     3.4641     2.6458     4.3589     0.0000 
   C  24   11.6534     2.6457     1.7320     3.4641     1.0001     0.0000 
   C  25    6.4737     2.6457     3.4641     1.7320     6.0828     5.1961 
   C  26   10.7685     1.7320     1.0000     2.6457     1.7321     1.0000 
   C  27    1.0000     8.5030     9.4300     7.7248    11.9501    11.1434 
   C  28    1.0000    10.0334    10.9242     9.1977    13.4964    12.6522 
   C  29    7.3053     1.7320     2.6457     1.0000     5.1962     4.3589 
   C  30   13.3828     4.3589     3.4642     5.1962     1.0000     1.7321 
   C  31    8.3420     1.7320     2.0000     1.0000     4.5826     3.6055 
   C  32   11.7551     3.0000     2.0000     3.6055     1.7321     1.0000 
   C  33    1.7320     9.0522    10.0090     8.3385    12.4596    11.6974 
   C  34    1.7320    10.5029    11.4278     9.7188    13.9496    13.1428 
   C  35   14.2323     5.1962     4.3589     6.0828     1.7320     2.6458 
   C  36    6.2083     7.3150     7.6859     6.3396    10.1625     9.1627 
   C  37    2.0000    10.0473    11.0007     9.3232    13.4586    12.6928 
   C  38   15.1128     6.0828     5.1962     6.9282     2.6458     3.4642 
   C  39   15.9641     6.9282     6.0828     7.8102     3.4641     4.3589 
   C  40   15.1914     6.2450     5.2915     7.0000     3.0000     3.6056 
   H  41    4.2467     4.8210     5.7469     4.0506     8.2753     7.4596 
   H  42    3.4518     5.6148     6.5339     4.8281     9.0713     8.2506 
   H  43    4.7377     5.3245     5.9763     4.3330     8.6160     7.6588 
   H  44    3.1201     8.5248     9.2120     7.5456    11.8542    10.8988 
   H  45    2.5982     6.6469     7.5876     5.9003    10.0845     9.2913 
   H  46    2.1642     7.4545     8.4090     6.7386    10.8708    10.1001 
   H  47    1.3734     7.8195     8.7395     7.0299    11.2723    10.4566 
   H  48    4.6493     8.0338     8.5820     7.0338    11.1757    10.1895 
   H  49    9.4376     0.6200     1.0812     1.5967     3.1022     2.4059 
   H  50    8.6409     0.6201     1.5968     1.0812     3.8918     3.1512 
   H  51    9.5736     1.0812     0.6200     1.4156     3.1513     2.1828 
   H  52   10.3651     1.5967     0.6200     2.1828     2.4060     1.4156 
   H  53   12.9006     3.8918     3.1513     4.8281     0.6200     1.5968 
   H  54   12.1037     3.1021     2.4059     4.0506     0.6200     1.0812 
   H  55    6.1498     3.1512     3.8917     2.1828     6.5339     5.6147 
   H  56    6.9340     2.4059     3.1021     1.4156     5.7470     4.8210 
   H  57   10.7754     1.8397     1.4158     2.8292     1.8397     1.4157 
   H  58    1.4157     7.8830     8.8109     7.1074    11.3303    10.5237 
   H  59    1.4158    10.3971    11.2651     9.5338    13.8607    12.9966 
   H  60    7.3154     1.8396     2.8292     1.4157     5.2330     4.4726 
   H  61   13.0188     4.0507     3.1022     4.8211     1.0812     1.4156 
   H  62   13.8128     4.8281     3.8918     5.6148     1.5968     2.1829 
   H  63    7.7359     2.1114     2.5558     1.1766     5.1725     4.2047 
   H  64    8.4894     2.2900     2.3716     1.6200     4.8213     3.8242 
   H  65    8.9500     1.5200     1.4955     1.1767     4.0019     3.0147 
   H  66   11.1420     2.4825     1.4956     3.0148     2.1114     1.1765 
   H  67   11.8603     3.3533     2.3716     3.8242     2.2901     1.6200 
   H  68   12.3690     3.5505     2.5559     4.2048     1.5201     1.1767 
   H  69    2.2901     8.8182     9.7910     8.1538    12.1870    11.4562 
   H  70    2.2900    11.1228    12.0472    10.3374    14.5694    13.7626 
   H  71   14.2374     5.2330     4.4726     6.1647     1.8396     2.8292 
   H  72    5.7228     7.6446     8.0756     6.6552    10.5966     9.5989 
   H  73    6.5971     7.8577     8.1885     6.8922    10.6228     9.6229 
   H  74    6.7160     7.0249     7.3280     6.0711     9.7485     8.7487 
   H  75   16.2893     7.2581     6.3723     8.1043     3.8121     4.6403 
   H  76   16.5003     7.4716     6.6486     8.3704     4.0130     4.9340 
   H  77   15.6568     6.6400     5.8449     7.5557     3.1994     4.1518 
   H  78   14.5754     5.6451     4.6842     6.3870     2.4825     3.0148 
   H  79   15.2728     6.4222     5.4428     7.1151     3.3532     3.8242 
   H  80   15.8076     6.8484     5.9015     7.6141     3.5504     4.2047 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.3588     0.0000 
   C  27    6.0350    10.2250     0.0000 
   C  28    7.4737    11.7648     1.7320     0.0000 
   C  29    1.0000     3.4640     6.7860     8.3023     0.0000 
   C  30    6.9282     2.6459    12.8619    14.3813     6.0828     0.0000 
   C  31    2.0000     2.9999     7.9793     9.3379     1.7320     5.2915 
   C  32    5.2915     1.7321    11.3213    12.7545     4.5825     2.0000 
   C  33    6.6993    10.7513     1.0000     1.9999     7.3684    13.3970 
   C  34    8.0197    12.2249     2.0000     1.0000     8.7847    14.8618 
   C  35    7.8102     3.4642    13.6768    15.2281     6.9282     1.0000 
   C  36    5.2258     8.6829     6.5948     6.9112     6.1342    10.7163 
   C  37    7.6699    11.7490     1.7320     1.7320     8.3579    14.3945 
   C  38    8.6603     4.3590    14.5836    16.1110     7.8103     1.7320 
   C  39    9.5394     5.1962    15.4048    16.9598     8.6602     2.6457 
   C  40    8.7178     4.5826    14.7199    16.1914     7.9373     1.9999 
   H  41    2.4059     6.5468     3.6840     5.2343     3.1021     9.1797 
   H  42    3.1512     7.3421     2.8971     4.4377     3.8918     9.9727 
   H  43    2.7987     6.9493     4.7177     5.6729     3.7959     9.3596 
   H  44    5.9171    10.1782     3.7907     3.6485     6.9100    12.5980 
   H  45    4.2493     8.3629     1.8748     3.5320     4.9421    11.0040 
   H  46    5.1095     9.1581     1.2419     2.9739     5.7678    11.8032 
   H  47    5.3347     9.5448     0.7043     2.2921     6.0978    12.1779 
   H  48    5.5945     9.5769     5.1882     5.2539     6.5852    11.8324 
   H  49    3.1512     1.4155     8.8582    10.4289     2.1828     4.0507 
   H  50    2.4059     2.1828     8.0627     9.6320     1.4156     4.8282 
   H  51    3.1021     1.5968     9.1275    10.5735     2.4059     3.8918 
   H  52    3.8917     1.0812     9.9072    11.3651     3.1512     3.1022 
   H  53    6.5339     2.1829    12.3180    13.8927     5.6148     1.0812 
   H  54    5.7469     1.4156    11.5216    13.0957     4.8210     1.5968 
   H  55    0.6200     4.8280     5.7939     7.1468     1.5967     7.3421 
   H  56    0.6201     4.0506     6.5489     7.9324     1.0812     6.5470 
   H  57    4.4726     0.6199    10.1833    11.7654     3.5191     2.8292 
   H  58    5.4220     9.6051     0.6200     2.2900     6.1665    12.2420 
   H  59    7.8028    12.1288     2.2901     0.6200     8.6654    14.7283 
   H  60    1.4158     3.5191     6.7228     8.3031     0.6200     6.1648 
   H  61    6.5469     2.4060    12.5321    14.0186     5.7470     0.6200 
   H  62    7.3421     3.1513    13.3198    14.8125     6.5339     0.6200 
   H  63    1.4956     3.5505     7.3930     8.7303     1.5200     5.9015 
   H  64    2.3716     3.3533     8.1945     9.4768     2.2900     5.4429 
   H  65    2.5559     2.4824     8.5704     9.9470     2.1115     4.6841 
   H  66    4.6842     1.5200    10.7175    12.1411     4.0019     2.5558 
   H  67    5.4429     2.2902    11.4741    12.8567     4.8213     2.3716 
   H  68    5.9015     2.1116    11.9268    13.3686     5.1724     1.4956 
   H  69    6.5653    10.4948     1.4158     2.6200     7.1680    13.1388 
   H  70    8.6364    12.8449     2.6200     1.4157     9.4045    15.4818 
   H  71    7.8742     3.5191    13.6456    15.2284     6.9558     1.4158 
   H  72    5.4193     9.0754     6.1712     6.3842     6.3652    11.1832 
   H  73    5.8269     9.1811     7.0461     7.2448     6.7227    11.1423 
   H  74    5.1008     8.3181     7.0475     7.4524     5.9589    10.2656 
   H  75    9.8363     5.5323    15.7573    17.2874     8.9863     2.9082 
   H  76   10.0957     5.7415    15.9242    17.4941     9.2024     3.2379 
   H  77    9.2744     4.9156    15.0695    16.6489     8.3675     2.5120 
   H  78    8.1022     4.0019    14.1093    15.5754     7.3294     1.4955 
   H  79    8.8104     4.8213    14.8377    16.2719     8.0774     2.3715 
   H  80    9.3339     5.1724    15.3312    16.8076     8.5468     2.5557 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.4641     0.0000 
   C  33    8.6808    11.9438     0.0000 
   C  34    9.9440    13.3102     1.7320     0.0000 
   C  35    6.2450     3.0000    14.1736    15.6757     0.0000 
   C  36    5.6951     8.7292     7.5934     7.8698    11.7114     0.0000 
   C  37    9.6418    12.9286     1.0000     1.0000    15.1733     8.1781 
   C  38    7.0000     3.6056    15.1040    16.5835     1.0000    12.3175 
   C  39    7.9372     4.5826    15.8915    17.4031     1.7320    13.3056 
   C  40    6.9282     3.4641    15.2956    16.7165     1.7320    11.9985 
   H  41    4.3997     7.6548     4.2979     5.6832    10.0050     5.3930 
   H  42    5.1245     8.4274     3.5567     4.8939    10.8013     5.3552 
   H  43    4.0700     7.5132     5.6394     6.4597    10.3042     2.8292 
   H  44    7.3069    10.7349     4.7518     4.6392    13.5442     3.3533 
   H  45    6.2319     9.5053     2.4501     3.8683    11.8091     5.9951 
   H  46    7.0986    10.3437     1.6005     3.1406    12.5887     6.6328 
   H  47    7.2754    10.6232     1.5726     2.6890    13.0010     6.0976 
   H  48    6.5967     9.8929     6.1812     6.2365    12.8091     1.7732 
   H  49    2.3451     2.9561     9.3574    10.8562     4.8211     7.9293 
   H  50    2.0295     3.5889     8.5707    10.0611     5.6148     7.3610 
   H  51    1.4331     2.1943     9.7526    11.1176     4.8281     7.0897 
   H  52    2.1943     1.4332    10.5165    11.9001     4.0507     7.7674 
   H  53    5.1245     2.3451    12.7915    14.3143     1.4155    10.7424 
   H  54    4.3997     2.0295    11.9998    13.5182     2.1829    10.0592 
   H  55    2.1943     5.6192     6.5250     7.7514     8.2505     4.6109 
   H  56    1.4331     4.8262     7.2484     8.5190     7.4597     5.0801 
   H  57    3.3532     2.2900    10.6585    12.1791     3.5191     9.0458 
   H  58    7.3741    10.7056     1.4157     2.6200    13.0573     6.2769 
   H  59    9.6172    13.0579     2.6200     1.4158    15.5926     6.8059 
   H  60    2.2900     4.8212     7.2323     8.7207     6.9559     6.6379 
   H  61    4.8263     1.4332    13.1016    14.5300     1.5967    10.1621 
   H  62    5.6193     2.1944    13.8802    15.3184     1.0812    10.9023 
   H  63    0.6200     4.0841     8.1144     9.3491     6.8485     5.2090 
   H  64    0.6200     3.5191     8.9427    10.1308     6.4222     5.3506 
   H  65    0.6200     2.8440     9.2541    10.5419     5.6451     6.2052 
   H  66    2.8441     0.6199    11.3511    12.7039     3.5505     8.1611 
   H  67    3.5192     0.6200    12.1356    13.4504     3.3533     8.5085 
   H  68    4.0841     0.6200    12.5393    13.9178     2.4825     9.3040 
   H  69    8.5621    11.7504     0.6200     2.2901    13.8890     7.8964 
   H  70   10.5557    13.9274     2.2900     0.6200    16.2954     8.3231 
   H  71    6.4221     3.3533    14.1033    15.6399     0.6200    11.9829 
   H  72    6.0763     9.2069     7.1711     7.3552    12.1742     0.6200 
   H  73    6.2102     9.1469     8.0461     8.2206    12.1406     0.6200 
   H  74    5.3588     8.2703     8.0414     8.3986    11.2638     0.6200 
   H  75    8.1612     4.7390    16.2714    17.7572     2.1114    13.4112 
   H  76    8.5255     5.1927    16.3914    17.9204     2.2900    13.9191 
   H  77    7.7564     4.5067    15.5271    17.0642     1.5200    13.2283 
   H  78    6.3082     2.8441    14.6919    16.1050     1.5200    11.4049 
   H  79    6.9559     3.5191    15.4457    16.8282     2.2900    11.8389 
   H  80    7.5481     4.0841    15.9005    17.3285     2.1114    12.5946 

              C  37      C  38      C  39      C  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38   16.1027     0.0000 
   C  39   16.8914     1.0000     0.0000 
   C  40   16.2892     0.9999     1.7320     0.0000 
   H  41    5.2759    10.9035    11.7354    11.0379     0.0000 
   H  42    4.5198    11.6976    12.5319    11.8230     0.7971     0.0000 
   H  43    6.4450    11.0699    12.0049    10.9696     2.5817     2.6744 
   H  44    5.1143    14.3051    15.2437    14.1806     4.6045     4.0785 
   H  45    3.4246    12.7218    13.5355    12.8789     1.8514     1.1127 
   H  46    2.5928    13.5136    14.3100    13.6966     2.7043     1.9881 
   H  47    2.4167    13.9019    14.7305    14.0276     2.9985     2.2061 
   H  48    6.6480    13.4974    14.4654    13.2749     4.9596     4.6642 
   H  49   10.3565     5.7470     6.5469     5.9981     5.1961     5.9932 
   H  50    9.5691     6.5339     7.3421     6.7558     4.3990     5.1962 
   H  51   10.7359     5.6148     6.5339     5.6193     5.4611     6.2332 
   H  52   11.5034     4.8211     5.7470     4.8263     6.2331     7.0108 
   H  53   13.7915     2.4059     3.1021     2.9560     8.6602     9.4574 
   H  54   12.9997     3.1513     3.8918     3.5889     7.8631     8.6602 
   H  55    7.4722     9.0712     9.9725     9.0740     2.3121     2.9753 
   H  56    8.2086     8.2754     9.1797     8.2784     2.9752     3.6918 
   H  57   11.6585     4.4726     5.2330     4.8212     6.5312     7.3282 
   H  58    2.2900    13.9636    14.7854    14.1012     3.0644     2.2793 
   H  59    2.2901    16.4600    17.3245    16.5085     5.6383     4.8478 
   H  60    8.2300     7.8743     8.6824     8.0774     3.0690     3.8654 
   H  61   14.0956     2.1828     3.1512     2.1943     8.8488     9.6360 
   H  62   14.8754     1.4156     2.4059     1.4331     9.6360    10.4247 
   H  63    9.0674     7.6142     8.5469     7.5482     3.8557     4.5587 
   H  64    9.8850     7.1151     8.0774     6.9559     4.7107     5.3939 
   H  65   10.2215     6.3869     7.3293     6.3082     4.9616     5.7017 
   H  66   12.3333     4.2047     5.1723     4.0841     7.0576     7.8261 
   H  67   13.1111     3.8242     4.8212     3.5191     7.8377     8.5940 
   H  68   13.5263     3.0148     4.0019     2.8441     8.2554     9.0314 
   H  69    1.4158    14.8327    15.5976    15.0610     4.1628     3.4772 
   H  70    1.4157    17.2035    18.0226    17.3355     6.3030     5.5134 
   H  71   15.1031     1.4159     1.8397     2.2901     9.9947    10.7918 
   H  72    7.7093    12.8057    13.7889    12.5146     5.3082     5.1799 
   H  73    8.5852    12.7161    13.7092    12.3598     6.0025     5.9428 
   H  74    8.6659    11.8416    12.8341    11.4927     5.5463     5.5942 
   H  75   17.2706     1.1766     0.6200     1.5200    12.0782    12.8727 
   H  76   17.3914     1.6200     0.6200     2.2900    12.2638    13.0609 
   H  77   16.5269     1.1766     0.6200     2.1114    11.4160    12.2131 
   H  78   15.6844     1.1766     2.1114     0.6200    10.4285    11.2122 
   H  79   16.4343     1.6199     2.2900     0.6200    11.1655    11.9422 
   H  80   16.8950     1.1765     1.5200     0.6199    11.6484    12.4347 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.2400     0.0000 
   H  45    3.5400     4.0681     0.0000 
   H  46    4.3302     4.3302     0.8768     0.0000 
   H  47    4.0681     3.5400     1.2400     0.8768     0.0000 
   H  48    2.8059     1.6200     5.0073     5.4790     4.8026     0.0000 
   H  49    5.8850     9.0618     6.9886     7.7692     8.1862     8.6179 
   H  50    5.1804     8.3226     6.1942     6.9797     7.3897     7.9463 
   H  51    5.4761     8.7161     7.3120     8.1532     8.4299     8.0298 
   H  52    6.2581     9.4974     8.0819     8.9161     9.2114     8.7740 
   H  53    9.1257    12.3583    10.4460    11.2128    11.6489    11.7211 
   H  54    8.3641    11.5911     9.6500    10.4192    10.8520    10.9879 
   H  55    2.2057     5.3743     4.0880     4.9630     5.0896     4.9886 
   H  56    2.9189     6.1312     4.8003     5.6686     5.8454     5.6453 
   H  57    7.1615    10.3644     8.3108     9.0779     9.5159     9.8507 
   H  58    4.2243     3.7116     1.2609     0.7663     0.1810     4.9829 
   H  59    5.8243     3.4731     4.0133     3.5237     2.7821     5.0932 
   H  60    4.1718     7.1813     4.8533     5.6396     6.0524     6.9774 
   H  61    8.8945    12.1268    10.6874    11.5029    11.8416    11.3168 
   H  62    9.6856    12.9156    11.4715    12.2826    12.6307    12.0871 
   H  63    3.4580     6.6972     5.6700     6.5415     6.6887     6.0266 
   H  64    4.0247     7.2246     6.5066     7.3812     7.4908     6.3896 
   H  65    4.6840     7.9181     6.8040     7.6654     7.8672     7.1751 
   H  66    6.8954    10.1196     8.9089     9.7519    10.0182     9.2940 
   H  67    7.4888    10.6792     9.6877    10.5398    10.7719     9.7560 
   H  68    8.1314    11.3508    10.1047    10.9388    11.2298    10.4943 
   H  69    5.7715     5.2036     2.3709     1.4962     1.7988     6.5666 
   H  70    7.0277     5.0362     4.4874     3.7507     3.3080     6.6506 
   H  71   10.4485    13.6846    11.7721    12.5304    12.9797    13.0150 
   H  72    2.8250     2.7824     5.7217     6.3040     5.7137     1.1752 
   H  73    3.4457     3.6200     6.5449     7.1533     6.5808     2.0000 
   H  74    2.9660     3.9391     6.3177     7.0011     6.5180     2.3825 
   H  75   12.2299    15.4618    13.8942    14.6828    15.0766    14.6281 
   H  76   12.5897    15.8294    14.0521    14.8162    15.2545    15.0676 
   H  77   11.8083    15.0479    13.1963    13.9549    14.4027    14.3277 
   H  78   10.3506    13.5632    12.2714    13.0923    13.4160    12.6663 
   H  79   10.9529    14.1383    13.0140    13.8452    14.1405    13.1732 
   H  80   11.5887    14.7981    13.4875    14.3023    14.6398    13.8844 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    1.4516     1.6889     0.0000 
   H  52    1.6888     2.2063     0.7970     0.0000 
   H  53    3.4642     4.2612     3.6918     2.9753     0.0000 
   H  54    2.6670     3.4641     2.9752     2.3121     0.7971     0.0000 
   H  55    3.6917     2.9752     3.4641     4.2611     7.0108     6.2331 
   H  56    2.9752     2.3121     2.6670     3.4640     6.2332     5.4611 
   H  57    1.3414     2.1355     2.0354     1.6620     2.1355     1.3413 
   H  58    8.2390     7.4433     8.5115     9.2900    11.6994    10.9029 
   H  59   10.8148    10.0194    10.8901    11.6853    14.2738    13.4776 
   H  60    2.1354     1.3413     2.7170     3.3945     5.5966     4.7997 
   H  61    3.8190     4.5665     3.4641     2.6671     1.4515     1.6889 
   H  62    4.5665     5.3283     4.2612     3.4642     1.6888     2.2064 
   H  63    2.7298     2.2546     2.0228     2.8002     5.7017     4.9616 
   H  64    2.8867     2.6368     1.7577     2.4188     5.3939     4.7107 
   H  65    2.0774     1.9809     0.8858     1.5991     4.5587     3.8557 
   H  66    2.5289     3.0901     1.5992     0.8859     2.7298     2.2545 
   H  67    3.4018     3.9641     2.4188     1.7578     2.8867     2.6367 
   H  68    3.4425     4.1208     2.8003     2.0229     2.0775     1.9809 
   H  69    9.0892     8.3122     9.5690    10.3182    12.4955    11.7087 
   H  70   11.4757    10.6808    11.7352    12.5183    14.9333    14.1374 
   H  71    4.7998     5.5965     4.9904     4.2428     1.3413     2.1355 
   H  72    8.2516     7.6460     7.4913     8.1932    11.1668    10.4664 
   H  73    8.4747     7.9262     7.5847     8.2404    11.2108    10.5433 
   H  74    7.6437     7.1187     6.7213     7.3693    10.3378     9.6745 
   H  75    6.9141     7.7035     6.7849     5.9897     3.5239     4.2936 
   H  76    7.0685     7.8654     7.1146     6.3323     3.6062     4.4027 
   H  77    6.2200     7.0170     6.3338     5.5631     2.7562     3.5532 
   H  78    5.4166     6.1656     5.0023     4.2105     2.5289     3.0901 
   H  79    6.2298     6.9624     5.7106     4.9324     3.4017     3.9640 
   H  80    6.5867     7.3509     6.2368     5.4430     3.4423     4.1207 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7970     0.0000 
   H  57    4.9904     4.2428     0.0000 
   H  58    5.1937     5.9423     9.5650     0.0000 
   H  59    7.4389     8.2320    12.1550     2.8059     0.0000 
   H  60    2.0354     1.6621     3.4641     6.1038     8.7020     0.0000 
   H  61    6.9282     6.1312     2.7169    11.9130    14.3476     5.8839 
   H  62    7.7252     6.9282     3.3946    12.7004    15.1436     6.6546 
   H  63    1.5992     0.8859     3.8536     6.7918     9.0033     2.1343 
   H  64    2.4187     1.7576     3.7759     7.6010     9.7203     2.8736 
   H  65    2.8003     2.0229     2.8995     7.9621    10.2319     2.5890 
   H  66    5.0023     4.2105     2.1342    10.1028    12.4412     4.2731 
   H  67    5.7107     4.9324     2.8736    10.8632    13.1341     5.1242 
   H  68    6.2368     5.4430     2.5890    11.3103    13.6750     5.3850 
   H  69    6.4471     7.1375    10.3699     1.6200     3.2400     6.9837 
   H  70    8.3623     9.1323    12.7980     3.2399     1.6200     9.3403 
   H  71    8.3465     7.5657     3.4640    13.0277    15.6129     6.9281 
   H  72    4.7993     5.3404     9.4105     5.8944     6.2511     6.8346 
   H  73    5.2145     5.6608     9.5634     6.7613     7.0931     7.2360 
   H  74    4.5006     4.8851     8.7099     6.6950     7.3711     6.4947 
   H  75   10.2441     9.4479     5.6264    15.1374    17.6365     9.0445 
   H  76   10.5403     9.7497     5.7414    15.3056    17.8676     9.2023 
   H  77    9.7329     8.9464     4.8869    14.4515    17.0294     8.3506 
   H  78    8.4551     7.6597     4.2731    13.4909    15.8905     7.4809 
   H  79    9.1308     8.3407     5.1242    14.2212    16.5688     8.2618 
   H  80    9.6929     8.8972     5.3849    14.7122    17.1266     8.6771 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7970     0.0000 
   H  63    5.4430     6.2368     0.0000 
   H  64    4.9324     5.7107     0.8768     0.0000 
   H  65    4.2105     5.0023     1.2400     0.8769     0.0000 
   H  66    2.0228     2.8002     3.4641     2.9110     2.2241     0.0000 
   H  67    1.7577     2.4188     4.1309     3.4642     2.9109     0.8769 
   H  68    0.8860     1.5992     4.7041     4.1309     3.4641     1.2400 
   H  69   12.8673    13.6379     8.0157     8.8627     9.1181    11.1678 
   H  70   15.1494    15.9380     9.9590    10.7357    11.1551    13.3205 
   H  71    2.0354     1.6621     7.0104     6.6526     5.8404     3.8535 
   H  72   10.6399    11.3902     5.5578     5.7753     6.6122     8.6280 
   H  73   10.5768    11.3034     5.7469     5.8336     6.6989     8.5925 
   H  74    9.7004    10.4283     4.9139     4.9671     5.8357     7.7158 
   H  75    3.3354     2.5475     8.7772     8.2574     7.5459     5.3475 
   H  76    3.7598     3.0231     9.1323     8.6783     7.9207     5.7778 
   H  77    3.0827     2.4199     8.3563     7.9419     7.1600     5.0675 
   H  78    1.5992     0.8859     6.9282     6.3386     5.6882     3.4641 
   H  79    2.4187     1.7576     7.5736     6.9282     6.3385     4.1308 
   H  80    2.8002     2.0228     8.1682     7.5736     6.9281     4.7040 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69   11.9712    12.3368     0.0000 
   H  70   14.0644    14.5355     2.8059     0.0000 
   H  71    3.7759     2.8995    13.7947    16.2584     0.0000 
   H  72    9.0113     9.7910     7.5071     7.7903    12.4260     0.0000 
   H  73    8.8955     9.7092     8.3764     8.6465    12.4321     0.8768 
   H  74    8.0222     8.8336     8.3138     8.8673    11.5562     1.2399 
   H  75    4.9027     4.1339    15.9942    18.3772     2.3470    13.9114 
   H  76    5.4399     4.6166    16.0848    18.5394     2.2901    14.3996 
   H  77    4.8188     3.9636    15.2159    17.6827     1.4245    13.6934 
   H  78    2.9109     2.2241    14.4632    16.7239     2.1343    11.9161 
   H  79    3.4640     2.9108    15.2339    17.4457     2.8736    12.3713 
   H  80    4.1308     3.4640    15.6605    17.9477     2.5890    13.1151 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 
   H  75   13.7931    12.9214     0.0000 
   H  76   14.3254    13.4500     0.8768     0.0000 
   H  77   13.6530    12.7763     1.2400     0.8768     0.0000 
   H  78   11.7743    10.9050     2.0379     2.7145     2.3520     0.0000 
   H  79   12.1749    11.3153     1.9721     2.8059     2.7144     0.8768 
   H  80   12.9485    12.0834     1.1121     1.9721     2.0379     1.2400 

              H  79      H  80
              ----------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835410136
   O   2   -0.4602330644
   O   3   -0.4950905243
   O   4   -0.2666774948
   O   5   -0.2504712764
   N   6   -0.2801113402
   C   7   -0.0080108164
   C   8    0.0077040497
   C   9    0.0284147957
   C  10    0.0574042840
   C  11    0.0722844738
   C  12   -0.0105016482
   C  13   -0.0337032071
   C  14   -0.0235090541
   C  15    0.2631180325
   C  16    0.1207921270
   C  17   -0.0179628427
   C  18    0.3118200506
   C  19    0.0399397826
   C  20   -0.0284571112
   C  21   -0.0308377387
   C  22   -0.0730838414
   C  23   -0.0285626200
   C  24   -0.0762314226
   C  25    0.1109427153
   C  26   -0.0847178459
   C  27   -0.0480264635
   C  28   -0.0480264635
   C  29   -0.0480369208
   C  30   -0.0308479221
   C  31   -0.0436724796
   C  32   -0.0437779741
   C  33   -0.0426666795
   C  34   -0.0426666795
   C  35   -0.0849892541
   C  36    0.0787865213
   C  37    0.0410157278
   C  38   -0.0796077023
   C  39   -0.0440494189
   C  40   -0.0440494189
   H  41    0.0427044077
   H  42    0.0427044077
   H  43    0.0660666429
   H  44    0.0639521552
   H  45    0.0292064951
   H  46    0.0292064951
   H  47    0.0292064951
   H  48    0.0654649371
   H  49    0.0312866280
   H  50    0.0312866280
   H  51    0.0310438032
   H  52    0.0310438032
   H  53    0.0312853020
   H  54    0.0312853020
   H  55    0.0742665895
   H  56    0.0742665895
   H  57    0.0571633563
   H  58    0.0625536206
   H  59    0.0625536206
   H  60    0.0604958031
   H  61    0.0310436885
   H  62    0.0310436885
   H  63    0.0274370881
   H  64    0.0274370881
   H  65    0.0274370881
   H  66    0.0274357706
   H  67    0.0274357706
   H  68    0.0274357706
   H  69    0.0632264939
   H  70    0.0632264939
   H  71    0.0571546249
   H  72    0.0659931520
   H  73    0.0659931520
   H  74    0.0659931520
   H  75    0.0274269292
   H  76    0.0274269292
   H  77    0.0274269292
   H  78    0.0274269292
   H  79    0.0274269292
   H  80    0.0274269292


BOND ANGLES
  18    2   25   C2   O3   C3    119.999
  16    3   36  Car   O3   C3    119.999
   9    6   10  Car  Nar  Car    108.101
   9    6   15  Car  Nar   C2    125.947
  10    6   15  Car  Nar   C2    125.951
   8    7    9  Car  Car  Car    108.101
   8    7   11  Car  Car   C3    125.951
   9    7   11  Car  Car   C3    125.947
   7    8   10  Car  Car  Car    107.850
   7    8   12  Car  Car  Car    132.149
  10    8   12  Car  Car  Car    120.001
   6    9    7  Nar  Car  Car    108.098
   6    9   14  Nar  Car   C3    125.951
   7    9   14  Car  Car   C3    125.951
   6   10    8  Nar  Car  Car    107.850
   6   10   13  Nar  Car  Car    132.149
   8   10   13  Car  Car  Car    120.001
   7   11   18  Car   C3   C2    119.999
   7   11   41  Car   C3   HC    160.012
   7   11   42  Car   C3   HC     80.003
  18   11   41   C2   C3   HC     79.989
  18   11   42   C2   C3   HC    159.998
  41   11   42   HC   C3   HC     80.009
   8   12   16  Car  Car  Car    120.001
   8   12   43  Car  Car   HC    120.001
  16   12   43  Car  Car   HC    119.998
  10   13   17  Car  Car  Car    120.001
  10   13   44  Car  Car   HC    120.001
  17   13   44  Car  Car   HC    119.998
   9   14   45  Car   C3   HC     90.000
   9   14   46  Car   C3   HC    179.974
   9   14   47  Car   C3   HC     90.000
  45   14   46   HC   C3   HC     90.000
  45   14   47   HC   C3   HC    179.974
  46   14   47   HC   C3   HC     90.000
   4   15    6   O2   C2  Nar    119.999
   4   15   19   O2   C2  Car    119.994
   6   15   19  Nar   C2  Car    120.007
   3   16   12   O3  Car  Car    120.001
   3   16   17   O3  Car  Car    120.001
  12   16   17  Car  Car  Car    119.998
  13   17   16  Car  Car  Car    119.998
  13   17   48  Car  Car   HC    120.000
  16   17   48  Car  Car   HC    120.002
   2   18    5   O3   C2   O2    120.007
   2   18   11   O3   C2   C3    119.999
   5   18   11   O2   C2   C3    119.994
  15   19   27   C2  Car  Car    119.994
  15   19   28   C2  Car  Car    120.007
  27   19   28  Car  Car  Car    119.999
  21   20   22   C3   C3   C2    120.005
  21   20   49   C3   C3   HC     80.002
  21   20   50   C3   C3   HC    159.993
  22   20   49   C2   C3   HC    159.993
  22   20   50   C2   C3   HC     80.002
  49   20   50   HC   C3   HC     79.991
  20   21   26   C3   C3   C2    119.999
  20   21   51   C3   C3   HC     80.002
  20   21   52   C3   C3   HC    159.998
  26   21   51   C2   C3   HC    159.999
  26   21   52   C2   C3   HC     80.003
  51   21   52   HC   C3   HC     79.996
  20   22   29   C3   C2   C2    120.005
  20   22   31   C3   C2   C3    119.996
  29   22   31   C2   C2   C3    119.999
  24   23   30   C2   C3   C3    119.997
  24   23   53   C2   C3   HC    160.004
  24   23   54   C2   C3   HC     79.993
  30   23   53   C3   C3   HC     79.999
  30   23   54   C3   C3   HC    160.010
  53   23   54   HC   C3   HC     80.011
  23   24   26   C3   C2   C2    119.997
  23   24   32   C3   C2   C3    120.000
  26   24   32   C2   C2   C3    120.003
   2   25   29   O3   C3   C2    120.005
   2   25   55   O3   C3   HC     80.002
   2   25   56   O3   C3   HC    159.993
  29   25   55   C2   C3   HC    159.993
  29   25   56   C2   C3   HC     80.002
  55   25   56   HC   C3   HC     79.991
  21   26   24   C3   C2   C2    119.995
  21   26   57   C3   C2   HC    120.008
  24   26   57   C2   C2   HC    119.997
  19   27   33  Car  Car  Car    119.999
  19   27   58  Car  Car   HC    120.002
  33   27   58  Car  Car   HC    119.999
  19   28   34  Car  Car  Car    120.001
  19   28   59  Car  Car   HC    119.997
  34   28   59  Car  Car   HC    120.001
  22   29   25   C2   C2   C3    120.005
  22   29   60   C2   C2   HC    119.995
  25   29   60   C3   C2   HC    120.000
  23   30   35   C3   C3   C2    119.995
  23   30   61   C3   C3   HC     79.999
  23   30   62   C3   C3   HC    160.002
  35   30   61   C2   C3   HC    160.006
  35   30   62   C2   C3   HC     80.003
  61   30   62   HC   C3   HC     80.003
  22   31   63   C2   C3   HC     90.005
  22   31   64   C2   C3   HC    179.974
  22   31   65   C2   C3   HC     90.004
  63   31   64   HC   C3   HC     89.991
  63   31   65   HC   C3   HC    179.974
  64   31   65   HC   C3   HC     90.000
  24   32   66   C2   C3   HC     89.994
  24   32   67   C2   C3   HC    179.974
  24   32   68   C2   C3   HC     90.004
  66   32   67   HC   C3   HC     90.011
  66   32   68   HC   C3   HC    179.974
  67   32   68   HC   C3   HC     89.991
  27   33   37  Car  Car  Car    120.001
  27   33   69  Car  Car   HC    120.001
  37   33   69  Car  Car   HC    119.997
  28   34   37  Car  Car  Car    119.999
  28   34   70  Car  Car   HC    119.999
  37   34   70  Car  Car   HC    120.002
  30   35   38   C3   C2   C2    119.995
  30   35   71   C3   C2   HC    119.997
  38   35   71   C2   C2   HC    120.008
   3   36   72   O3   C3   HC     89.999
   3   36   73   O3   C3   HC    179.974
   3   36   74   O3   C3   HC     90.001
  72   36   73   HC   C3   HC     90.000
  72   36   74   HC   C3   HC    179.974
  73   36   74   HC   C3   HC     90.000
   1   37   33   Cl  Car  Car    120.001
   1   37   34   Cl  Car  Car    119.999
  33   37   34  Car  Car  Car    119.999
  35   38   39   C2   C2   C3    119.995
  35   38   40   C2   C2   C3    120.002
  39   38   40   C3   C2   C3    120.003
  38   39   75   C2   C3   HC     89.997
  38   39   76   C2   C3   HC    179.974
  38   39   77   C2   C3   HC     90.003
  75   39   76   HC   C3   HC     90.000
  75   39   77   HC   C3   HC    179.974
  76   39   77   HC   C3   HC     90.000
  38   40   78   C2   C3   HC     90.006
  38   40   79   C2   C3   HC    179.974
  38   40   80   C2   C3   HC     90.005
  78   40   79   HC   C3   HC     89.991
  78   40   80   HC   C3   HC    179.974
  79   40   80   HC   C3   HC     89.998


TORSION ANGLES
  25    2   18    5      0.026
  25    2   18   11    179.974
  18    2   25   29    179.974
  18    2   25   55      0.026
  18    2   25   56      0.026
  36    3   16   12    179.974
  36    3   16   17      0.026
  16    3   36   72      0.026
  16    3   36   73      0.026
  16    3   36   74    179.974
  10    6    9    7      0.026
  10    6    9   14    179.974
  15    6    9    7    179.974
  15    6    9   14      0.026
   9    6   10    8      0.026
   9    6   10   13    179.974
  15    6   10    8    179.974
  15    6   10   13      0.026
   9    6   15    4    179.974
   9    6   15   19      0.026
  10    6   15    4      0.026
  10    6   15   19    179.974
   9    7    8   10      0.026
   9    7    8   12    179.974
  11    7    8   10    179.974
  11    7    8   12      0.026
   8    7    9    6      0.026
   8    7    9   14    179.974
  11    7    9    6    179.974
  11    7    9   14      0.026
   8    7   11   18      0.026
   8    7   11   41    179.974
   8    7   11   42    179.974
   9    7   11   18    179.974
   9    7   11   41      0.026
   9    7   11   42      0.026
   7    8   10    6      0.026
   7    8   10   13    179.974
  12    8   10    6    179.974
  12    8   10   13      0.026
   7    8   12   16    179.974
   7    8   12   43      0.026
  10    8   12   16      0.026
  10    8   12   43    179.974
   6    9   14   45    179.974
   6    9   14   46    180.000
   6    9   14   47      0.026
   7    9   14   45      0.026
   7    9   14   46    180.000
   7    9   14   47    179.974
   6   10   13   17    179.974
   6   10   13   44      0.026
   8   10   13   17      0.026
   8   10   13   44    179.974
   7   11   18    2    179.974
   7   11   18    5      0.026
  41   11   18    2      0.026
  41   11   18    5    179.974
  42   11   18    2      0.026
  42   11   18    5    179.974
   8   12   16    3    179.974
   8   12   16   17      0.026
  43   12   16    3      0.026
  43   12   16   17    179.974
  10   13   17   16      0.026
  10   13   17   48    179.974
  44   13   17   16    179.974
  44   13   17   48      0.026
   4   15   19   27    179.974
   4   15   19   28      0.026
   6   15   19   27      0.026
   6   15   19   28    179.974
   3   16   17   13    179.974
   3   16   17   48      0.026
  12   16   17   13      0.026
  12   16   17   48    179.974
  15   19   27   33    179.974
  15   19   27   58      0.026
  28   19   27   33      0.026
  28   19   27   58    179.974
  15   19   28   34    179.974
  15   19   28   59      0.026
  27   19   28   34      0.026
  27   19   28   59    179.974
  22   20   21   26    179.974
  22   20   21   51      0.026
  22   20   21   52      0.026
  49   20   21   26      0.026
  49   20   21   51    179.974
  49   20   21   52    179.974
  50   20   21   26      0.026
  50   20   21   51    179.974
  50   20   21   52    179.974
  21   20   22   29    179.974
  21   20   22   31      0.026
  49   20   22   29      0.026
  49   20   22   31    179.974
  50   20   22   29      0.026
  50   20   22   31    179.974
  20   21   26   24    179.974
  20   21   26   57      0.026
  51   21   26   24      0.026
  51   21   26   57    179.974
  52   21   26   24      0.026
  52   21   26   57    179.974
  20   22   29   25    179.974
  20   22   29   60      0.026
  31   22   29   25      0.026
  31   22   29   60    179.974
  20   22   31   63    179.974
  20   22   31   64    179.974
  20   22   31   65      0.026
  29   22   31   63      0.026
  29   22   31   64      0.026
  29   22   31   65    179.974
  30   23   24   26    179.974
  30   23   24   32      0.026
  53   23   24   26      0.026
  53   23   24   32    179.974
  54   23   24   26      0.026
  54   23   24   32    179.974
  24   23   30   35    179.974
  24   23   30   61      0.026
  24   23   30   62      0.026
  53   23   30   35      0.026
  53   23   30   61    179.974
  53   23   30   62    179.974
  54   23   30   35      0.026
  54   23   30   61    179.974
  54   23   30   62    179.974
  23   24   26   21    179.974
  23   24   26   57      0.026
  32   24   26   21      0.026
  32   24   26   57    179.974
  23   24   32   66    179.974
  23   24   32   67      0.026
  23   24   32   68      0.026
  26   24   32   66      0.026
  26   24   32   67    179.974
  26   24   32   68    179.974
   2   25   29   22    179.974
   2   25   29   60      0.026
  55   25   29   22      0.026
  55   25   29   60    179.974
  56   25   29   22      0.026
  56   25   29   60    179.974
  19   27   33   37      0.026
  19   27   33   69    179.974
  58   27   33   37    179.974
  58   27   33   69      0.026
  19   28   34   37      0.026
  19   28   34   70    179.974
  59   28   34   37    179.974
  59   28   34   70      0.026
  23   30   35   38    179.974
  23   30   35   71      0.026
  61   30   35   38      0.026
  61   30   35   71    179.974
  62   30   35   38      0.026
  62   30   35   71    179.974
  27   33   37    1    179.974
  27   33   37   34      0.026
  69   33   37    1      0.026
  69   33   37   34    179.974
  28   34   37    1    179.974
  28   34   37   33      0.026
  70   34   37    1      0.026
  70   34   37   33    179.974
  30   35   38   39    179.974
  30   35   38   40      0.026
  71   35   38   39      0.026
  71   35   38   40    179.974
  35   38   39   75    179.974
  35   38   39   76    179.974
  35   38   39   77      0.026
  40   38   39   75      0.026
  40   38   39   76      0.026
  40   38   39   77    179.974
  35   38   40   78      0.026
  35   38   40   79      0.026
  35   38   40   80    179.974
  39   38   40   78    179.974
  39   38   40   79    179.974
  39   38   40   80      0.026