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ID: AN-31128
CAS:162652-95-1
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)([C@H]1C[C@H]2C[C@](c3cc4[C@]56[C@H]7N(CC6)CC=C[C@]7([C@@H](OC(=O)C)[C@@](O)([C@@H]5N(c4cc3OC)C)C(=O)OC)CC)(c3[nH]c4c(c3CN(C2)C1)cccc4)C(=O)OC)C	157688
FORMULA: C45H54F2N4O8
MASS: 816.9291
EXACT MASS: 816.3909711
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4143     0.0000 
   O   3   11.3986    11.2293     0.0000 
   O   4    9.2118     9.1743     2.3297     0.0000 
   O   5    9.7727     9.8519     2.3864     1.0000     0.0000 
   O   6   10.7667    10.8216     1.8288     1.7321     0.9999     0.0000 
   O   7    4.8298     4.6829     6.5890     4.4915     5.1991     6.1528 
   O   8   12.2844    12.2867     1.7321     3.1138     2.5493     1.5544 
   O   9    6.7901     6.3184     5.1357     3.5904     4.5442     5.3039 
   O  10    7.3823     6.6845     5.5439     4.4579     5.4532     6.0824 
   N  11   10.2921     9.7344     3.2946     3.7040     4.5361     4.6452 
   N  12    8.1126     7.9441     3.2946     1.4149     2.3709     3.1399 
   N  13    3.6075     2.4883     9.4576     7.6633     8.4922     9.3875 
   N  14    6.7089     5.7819     7.0760     5.9039     6.8858     7.5687 
   C  15    9.1241     8.7357     2.8694     2.2891     3.2370     3.6191 
   C  16   10.0207     9.5848     2.5347     2.7807     3.6014     3.7377 
   C  17    8.9642     8.7202     2.5348     1.3688     2.3436     2.8481 
   C  18   10.7091    10.3513     1.6758     2.6190     3.2369     3.1400 
   C  19    9.7278     9.5564     1.6757     1.0001     1.7320     2.0000 
   C  20    8.3816     7.8740     3.9736     3.1183     4.1134     4.6266 
   C  21   10.5732    10.3382     0.9999     1.8689     2.3436     2.2077 
   C  22    7.5535     7.1216     4.3475     2.9771     3.9649     4.6452 
   C  23    9.7097     9.0609     4.1343     4.1491     5.0686     5.3208 
   C  24   11.4842    11.1998     0.9347     2.8034     3.1218     2.7195 
   C  25    7.3596     7.1026     4.1343     2.3445     3.2764     4.0733 
   C  26   11.5962    11.1950     1.9029     3.4603     3.9487     3.6544 
   C  27   11.2122    10.6272     3.4157     4.3398     5.0686     5.0073 
   C  28   11.8314    11.3233     2.8373     4.2379     4.8164     4.5783 
   C  29   10.2115    10.1595     1.4409     1.0000     0.9999     1.0000 
   C  30    6.9302     6.3779     5.2687     3.8702     4.8430     5.5615 
   C  31    7.5936     7.5875     3.8849     1.6190     2.2892     3.2370 
   C  32    6.4994     6.3352     4.9135     2.8716     3.6721     4.5782 
   C  33   12.4145    12.0808     1.6758     3.7941     4.0350     3.4928 
   C  34    6.0087     5.5104     5.9001     4.2106     5.1191     5.9414 
   C  35    5.7631     5.4858     5.7447     3.7897     4.6064     5.5058 
   C  36    5.4143     4.7426     6.8671     5.2097     6.1114     6.9409 
   C  37   12.2502    12.1375     1.0000     3.0598     2.8103     1.9533 
   C  38    4.6005     4.1177     7.1690     5.2687     6.0801     6.9853 
   C  39    5.7176     4.8224     7.4368     5.9810     6.9219     7.6979 
   C  40    3.6075     3.1444     8.0955     6.1046     6.8551     7.7943 
   C  41    6.3937     5.7424     6.0357     4.5878     5.5442     6.2955 
   C  42   13.1287    12.9574     1.7320     3.9954     3.8077     2.9470 
   C  43   10.3997    10.5807     2.8219     2.0000     1.0000     0.9999 
   C  44    3.1045     2.3299     9.0166     7.0777     7.8455     8.7774 
   C  45    2.6363     2.3932     8.8813     6.7878     7.4590     8.4286 
   C  46    5.4143     4.3355     8.4301     6.9713     7.9039     8.6918 
   C  47    2.0000     1.4142     9.8179     7.7623     8.4512     9.4163 
   C  48    4.6004     3.4247     9.2309     7.6228     8.5145     9.3545 
   C  49    2.6363     1.4919    10.0763     8.1490     8.9129     9.8477 
   C  50    6.2909     5.1240     8.6855     7.4498     8.4170     9.1381 
   C  51    4.8133     4.9573     6.6644     4.4165     4.9630     5.9546 
   C  52    7.0183     5.9398     7.9049     6.8574     7.8460     8.4995 
   C  53    1.0000     1.0000    10.5905     8.4590     9.0810    10.0644 
   C  54    6.6363     5.3502     9.6475     8.4745     9.4456    10.1548 
   C  55    8.0045     6.8777     8.1409     7.3672     8.3667     8.9336 
   C  56    1.4143     2.0000    10.0109     7.8065     8.3587     9.3530 
   C  57    6.2439     6.0023     5.2271     3.2697     4.1017     4.9900 
   C  58    7.6672     6.3684     9.8629     8.9110     9.9014    10.5408 
   C  59    8.2987     7.0681     9.1536     8.4010     9.4002     9.9687 
   H  60    9.4315     8.9156     3.3512     3.1692     4.0932     4.3849 
   H  61    8.9019     8.7927     2.5095     0.5740     1.5736     2.2573 
   H  62    7.9039     7.4696     4.0534     2.8301     3.8282     4.4528 
   H  63    8.0240     7.4381     4.5921     3.6606     4.6604     5.2174 
   H  64   10.5280    10.3761     0.8742     1.4913     1.7748     1.5910 
   H  65    9.3927     8.6752     4.7250     4.5600     5.5122     5.8336 
   H  66   10.2274     9.5302     4.3948     4.6631     5.5499     5.7239 
   H  67   11.8283    11.6035     0.6085     2.8807     2.9939     2.4117 
   H  68   11.0344    10.8068     0.6084     2.1977     2.5084     2.1769 
   H  69   12.0615    11.7050     1.6630     3.5968     3.9347     3.4887 
   H  70   11.0183    10.3654     3.9850     4.7016     5.4939     5.5102 
   H  71   11.7545    11.1316     3.8079     4.9186     5.6101     5.4825 
   H  72   12.4359    11.9088     3.1832     4.7850     5.3041     4.9822 
   H  73    7.1756     6.5116     5.5229     4.3307     5.3203     5.9817 
   H  74    8.6897     8.7114     2.9436     0.6200     1.1766     2.1114 
   H  75    8.1459     8.1813     3.4524     1.1255     1.6769     2.6412 
   H  76    7.3221     7.4257     4.3272     2.0023     2.4513     3.4448 
   H  77    7.0527     6.9984     4.3629     2.1780     2.9046     3.8404 
   H  78    6.4705     6.4419     4.9484     2.7489     3.4236     4.3814 
   H  79   12.2096    11.8114     2.0486     3.9154     4.2961     3.8722 
   H  80   12.9965    12.6359     2.2389     4.4105     4.6194     4.0228 
   H  81   12.6466    12.3755     1.4796     3.7723     3.8570     3.1897 
   H  82    5.1151     4.7099     6.5533     4.6528     5.4755     6.3726 
   H  83    4.4164     4.1272     7.1031     5.0779     5.8241     6.7636 
   H  84    3.7379     3.5883     7.6976     5.5904     6.2678     7.2339 
   H  85   12.8546    12.6245     1.5201     3.8497     3.8204     3.0661 
   H  86   13.6819    13.4780     2.2901     4.5893     4.4268     3.5649 
   H  87   13.4260    13.3109     2.1115     4.2280     3.8950     2.9558 
   H  88   10.8751    10.9999     2.3441     2.0939     1.1765     0.5571 
   H  89   10.8165    11.0538     3.2208     2.6200     1.6199     1.4157 
   H  90    9.9401    10.1818     3.3467     2.0938     1.1766     1.5678 
   H  91    2.6398     2.1208     9.1091     7.0764     7.7883     8.7446 
   H  92    2.6398     1.7286     9.6303     7.6708     8.4214     9.3622 
   H  93    2.9717     2.9440     8.4393     6.2938     6.9266     7.9057 
   H  94    2.1802     2.2582     9.2292     7.0718     7.6830     8.6676 
   H  95    1.7684     1.6807     9.7212     7.5940     8.2278     9.2080 
   H  96    4.4164     3.1369     9.8487     8.2193     9.1008     9.9514 
   H  97    5.1151     3.8716     9.4599     7.9637     8.8817     9.6899 
   H  98    7.3201     6.4019     6.7715     5.7884     6.7840     7.4027 
   H  99    2.1802     0.9014    10.6260     8.6545     9.3899    10.3382 
   H 100    2.9717     1.6458    10.4772     8.6146     9.4066    10.3264 
   H 101    5.4312     5.5386     6.0521     3.7971     4.3501     5.3395 
   H 102    4.9064     5.2172     6.7851     4.4829     4.9141     5.9139 
   H 103    4.1960     4.3866     7.2780     5.0362     5.5775     6.5708 
   H 104    6.2917     4.9596    10.1353     8.8696     9.8267    10.5686 
   H 105    8.4671     7.3847     7.7312     7.1101     8.1093     8.6217 
   H 106    1.9038     2.0939     9.4978     7.3280     7.9238     8.9115 
   H 107    1.9038     2.6200     9.6862     7.4408     7.9412     8.9398 
   H 108    1.0698     2.0939    10.5357     8.3038     8.8158     9.8140 
   H 109    6.8157     6.6124     4.6197     2.6550     3.5078     4.3799 
   H 110    6.0204     5.9182     5.3787     3.2562     3.9823     4.9250 
   H 111    5.6821     5.3943     5.8371     3.8862     4.7024     5.6023 
   H 112    7.9511     6.6122    10.4623     9.5306    10.5212    11.1579 
   H 113    8.9095     7.6674     9.3723     8.7567     9.7565    10.2807 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.6044     0.0000 
   O   9    2.2380     6.5077     0.0000 
   O  10    3.2929     7.0963     1.2856     0.0000 
   N  11    5.6735     5.0267     3.5104     3.1292     0.0000 
   N  12    3.2947     4.4338     2.1778     3.1235     3.2379     0.0000 
   N  13    3.4484    10.7319     4.3363     4.4033     7.5251     6.2983 
   N  14    3.5995     8.6231     2.3998     1.5325     4.4951     4.5198 
   C  15    4.3475     4.4545     2.4314     2.6745     1.6189     1.6189 
   C  16    5.2688     4.2466     3.2669     3.2459     0.9347     2.4729 
   C  17    4.1344     3.9025     2.6235     3.2431     2.4730     0.9347 
   C  18    5.9000     3.4078     4.0502     4.1572     1.6189     2.8041 
   C  19    4.9137     2.9679     3.5516     4.1551     2.8041     1.6190 
   C  20    3.7634     5.5489     1.5924     1.5714     1.9215     1.9979 
   C  21    5.7448     2.6457     4.1683     4.5440     2.4730     2.4730 
   C  22    2.8694     5.7718     0.8135     1.5051     2.8041     1.6190 
   C  23    5.2688     5.8574     3.0354     2.3804     0.9347     3.3701 
   C  24    6.6550     2.5842     4.9468     5.1416     2.5348     3.4157 
   C  25    2.5348     5.3573     1.2776     2.3728     3.3701     0.9347 
   C  26    6.8038     3.5250     4.8772     4.8257     1.8695     3.7389 
   C  27    6.6083     5.1069     4.4391     3.9744     0.9348     4.0743 
   C  28    7.1218     4.4338     5.0435     4.7479     1.6190     4.2833 
   C  29    5.4773     2.1476     4.4014     5.1118     3.7041     2.2891 
   C  30    2.5348     6.7064     0.4156     0.8720     3.3701     2.4730 
   C  31    2.9161     4.7080     2.5767     3.7394     4.2379     1.0001 
   C  32    1.6759     5.9792     1.4538     2.7367     4.2833     1.6190 
   C  33    7.5918     2.9347     5.7821     5.8244     2.9026     4.3903 
   C  34    1.6758     7.2130     0.8087     1.6186     4.2834     2.8042 
   C  35    1.0000     6.8858     1.2745     2.4463     4.6735     2.4731 
   C  36    1.9347     8.2082     1.7321     1.9696     4.9955     3.8042 
   C  37    7.4718     1.0000     6.1137     6.5440     4.1945     4.1944 
   C  38    1.1798     8.3594     2.2129     2.8471     5.6948     3.9334 
   C  39    2.9121     8.8808     2.3942     2.0482     5.1726     4.5664 
   C  40    1.6747     9.2151     3.2111     3.7947     6.6936     4.8235 
   C  41    2.3968     7.4666     1.0000     1.0000     3.9996     3.1768 
   C  42    8.3210     1.7321     6.8121     7.0976     4.4338     5.0266 
   C  43    5.9906     2.3028     5.5144     6.4500     5.4253     3.3526 
   C  44    2.6746    10.1823     4.0089     4.3673     7.4045     5.7696 
   C  45    2.3015     9.8981     4.1538     4.7946     7.6566     5.5875 
   C  46    3.5817     9.8807     3.3900     2.9779     6.0645     5.5564 
   C  47    3.2709    10.8753     4.9546     5.4284     8.4141     6.5308 
   C  48    3.7739    10.6146     4.1118     3.8939     7.0109     6.2184 
   C  49    3.7291    11.2535     5.0300     5.2646     8.3562     6.8382 
   C  50    4.4673    10.2252     3.8769     3.1417     6.0280     6.0465 
   C  51    1.0001     7.4717     2.9969     4.1687     6.2340     3.4526 
   C  52    4.4761     9.4974     3.3904     2.4185     5.1102     5.4879 
   C  53    4.0016    11.5581     5.8588     6.4018     9.3467     7.2961 
   C  54    5.4234    11.2139     4.9092     4.1178     6.8696     7.0748 
   C  55    5.4384     9.8004     4.0967     2.9385     5.1028     6.0597 
   C  56    3.4778    10.8726     5.5434     6.2676     9.0533     6.7346 
   C  57    1.4258     6.3623     1.1501     2.4264     4.3099     1.9495 
   C  58    6.2514    11.4927     5.4369     4.4601     6.8848     7.5449 
   C  59    6.2580    10.8228     5.0869     3.9628     6.0625     7.0862 
   H  60    4.7818     5.0388     2.6416     2.4325     0.8953     2.4584 
   H  61    4.1189     3.5429     3.0466     3.8851     3.2879     0.8953 
   H  62    3.2057     5.5206     1.1547     1.6328     2.4718     1.5499 
   H  63    3.5722     6.1671     1.3342     0.9586     2.2965     2.4323 
   H  64    5.7243     2.2146     4.3569     4.8830     3.0656     2.4332 
   H  65    5.1212     6.4401     2.8922     2.0106     1.5537     3.6311 
   H  66    5.8581     6.1268     3.6204     2.8532     1.1030     3.9640 
   H  67    7.0027     2.0148     5.4127     5.6913     3.1547     3.7176 
   H  68    6.2075     2.3323     4.6326     4.9731     2.6983     2.9272 
   H  69    7.2465     3.1161     5.3973     5.4134     2.4894     4.0843 
   H  70    6.5293     5.6928     4.3115     3.6812     1.0281     4.2610 
   H  71    7.1940     5.4450     5.0044     4.4530     1.5321     4.6933 
   H  72    7.7381     4.6628     5.6460     5.2980     2.1781     4.8936 
   H  73    3.0279     7.0413     1.0356     0.2684     3.2531     2.9696 
   H  74    4.0417     3.5962     3.4310     4.4348     4.1130     1.3122 
   H  75    3.5222     4.1390     3.1091     4.2052     4.2830     1.1766 
   H  76    2.8374     4.9722     2.9698     4.1962     4.8580     1.6201 
   H  77    2.3175     5.2884     2.0931     3.3243     4.2830     1.1766 
   H  78    1.7756     5.8511     2.0738     3.3563     4.7126     1.7337 
   H  79    7.4121     3.4855     5.4934     5.4187     2.3934     4.3111 
   H  80    8.1802     3.2889     6.3242     6.2906     3.2665     4.9997 
   H  81    7.8168     2.4178     6.1203     6.2654     3.4483     4.5534 
   H  82    0.9136     7.7403     1.6771     2.5097     5.1865     3.3135 
   H  83    0.6717     8.1902     2.4081     3.2552     5.9167     3.8173 
   H  84    1.1092     8.7007     3.1358     3.9771     6.6403     4.4031 
   H  85    8.0290     2.1114     6.4087     6.6135     3.8581     4.7434 
   H  86    8.8634     2.2901     7.2806     7.4876     4.6844     5.5703 
   H  87    8.6478     1.5201     7.2462     7.6017     5.0202     5.3668 
   H  88    6.3635     1.6836     5.6830     6.5251     5.1967     3.5055 
   H  89    6.5102     2.3592     6.1206     7.0684     5.9941     3.9658 
   H  90    5.6611     2.9224     5.4118     6.4340     5.7123     3.3105 
   H  91    2.5918    10.1901     4.2370     4.7459     7.7049     5.8265 
   H  92    3.2294    10.7796     4.6283     4.9560     8.0122     6.3757 
   H  93    1.8584     9.3940     3.9026     4.6885     7.4107     5.1477 
   H  94    2.6504    10.1654     4.6552     5.3664     8.1656     5.9387 
   H  95    3.1322    10.6960     5.0234     5.6315     8.5237     6.4267 
   H  96    4.2590    11.2239     4.7255     4.5065     7.6173     6.8192 
   H  97    4.3038    10.9000     4.3982     4.0014     7.0651     6.5505 
   H  98    3.9934     8.3707     2.4600     1.3307     4.0206     4.4493 
   H  99    4.1910    11.7656     5.6144     5.8810     8.9661     7.3685 
   H 100    4.2549    11.7059     5.3780     5.4796     8.6012     7.2763 
   H 101    1.1767     6.8533     2.7003     3.9432     5.7580     2.8670 
   H 102    1.6200     7.4559     3.5283     4.7364     6.6335     3.6858 
   H 103    1.1766     8.0905     3.3824     4.4694     6.7335     4.0485 
   H 104    5.5630    11.6729     5.2828     4.5918     7.4285     7.4598 
   H 105    5.5864     9.4153     4.0224     2.7833     4.6130     5.8549 
   H 106    2.9266    10.4156     4.9429     5.6487     8.4533     6.2097 
   H 107    3.2667    10.4732     5.4319     6.2637     8.9230     6.4403 
   H 108    4.0491    11.3453     6.1480     6.8867     9.6560     7.2747 
   H 109    1.9860     5.7429     1.3065     2.5590     3.9385     1.3329 
   H 110    1.2353     6.3694     1.7700     3.0443     4.8003     2.0953 
   H 111    0.9436     6.9820     1.3065     2.4484     4.7336     2.5679 
   H 112    6.8149    12.0997     6.0546     5.0784     7.4511     8.1649 
   H 113    6.8244    11.0652     5.5456     4.3677     6.2010     7.4772 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    3.3298     0.0000 
   C  15    6.7474     4.2066     0.0000 
   C  16    7.5136     4.7378     0.9347     0.0000 
   C  17    6.9263     4.7495     0.9347     1.6189     0.0000 
   C  18    8.3561     5.6619     1.6190     0.9346     1.8694     0.0000 
   C  19    7.8324     5.6717     1.6190     1.8694     0.9347     1.6189 
   C  20    5.7672     3.1026     1.1049     1.7469     1.7892     2.6196 
   C  21    8.5013     6.0761     1.8695     1.6189     1.6190     0.9347 
   C  22    5.1450     2.9286     1.6190     2.4731     1.8695     3.2380 
   C  23    6.7733     3.6354     1.8694     1.6190     2.8042     2.4730 
   C  24    9.2772     6.6539     2.5349     1.9347     2.5227     1.0000 
   C  25    5.3775     3.6658     1.8694     2.8041     1.6190     3.3701 
   C  26    9.1309     6.2792     2.4731     1.6190     2.8042     0.9348 
   C  27    8.3771     5.2514     2.4731     1.6190     3.2380     1.8694 
   C  28    9.1404     6.0982     2.8041     1.8694     3.3701     1.6189 
   C  29    8.5869     6.6126     2.6190     2.7808     1.8689     2.2891 
   C  30    4.2827     2.0513     2.4730     3.2380     2.8041     4.0743 
   C  31    6.2184     4.9734     2.6190     3.4602     1.8689     3.7041 
   C  32    4.8201     3.7323     2.8041     3.7388     2.4730     4.2833 
   C  33   10.0809     7.2956     3.3510     2.5841     3.4789     1.7320 
   C  34    3.5576     2.1679     3.2380     4.0744     3.3702     4.8569 
   C  35    3.8863     3.0921     3.3701     4.2834     3.2380     4.9460 
   C  36    2.6132     1.7015     4.1343     4.9136     4.3475     5.7447 
   C  37   10.4222     8.0760     3.8695     3.4970     3.4970     2.5968 
   C  38    2.4143     2.6837     4.6185     5.4772     4.6390     6.2337 
   C  39    2.4142     0.9940     4.6024     5.2678     4.9797     6.1587 
   C  40    1.8478     3.3742     5.6048     6.4722     5.5785     7.2159 
   C  41    3.5577     1.4581     3.2284     3.9583     3.5659     4.8171 
   C  42   11.1466     8.6162     4.4544     3.9024     4.2465     2.9679 
   C  43    9.3545     7.8723     4.2091     4.4954     3.3334     4.0121 
   C  44    1.0000     3.6048     6.4371     7.2696     6.4867     8.0558 
   C  45    2.0587     4.3285     6.5039     7.3920     6.3984     8.1007 
   C  46    1.8478     1.6116     5.5861     6.2215     5.9794     7.1243 
   C  47    1.7508     4.7091     7.3555     8.2195     7.3135     8.9666 
   C  48    0.9999     2.6040     6.4257     7.1132     6.7346     7.9980 
   C  49    1.0016     4.2958     7.4614     8.2729     7.5438     9.0799 
   C  50    2.6836     1.6095     5.8161     6.3310     6.3398     7.2595 
   C  51    4.1766     4.5927     4.7718     5.7065     4.3695     6.2193 
   C  52    3.4547     0.9941     5.0492     5.4820     5.6616     6.4162 
   C  53    2.6532     5.7089     8.2265     9.1097     8.1192     9.8255 
   C  54    3.1096     2.5937     6.7823     7.2447     7.3427     8.1783 
   C  55    4.4118     1.8471     5.3626     5.6331     6.0887     6.5587 
   C  56    3.1444     5.8097     7.8126     8.7238     7.6026     9.3772 
   C  57    4.3979     3.3158     2.9269     3.8533     2.7314     4.4747 
   C  58    4.1434     3.0378     7.0386     7.3803     7.6962     8.3116 
   C  59    4.7008     2.7494     6.3924     6.6350     7.1241     7.5544 
   H  60    6.7683     3.9017     0.8953     0.8500     1.8285     1.7847 
   H  61    7.1913     5.3380     1.7847     2.3931     0.8500     2.4096 
   H  62    5.4721     3.1227     1.2787     2.1224     1.6281     2.8964 
   H  63    5.2544     2.4857     1.7245     2.3014     2.3701     3.2034 
   H  64    8.6521     6.4115     2.2446     2.1780     1.7336     1.5547 
   H  65    6.3326     3.1135     2.2756     2.1935     3.1933     3.0760 
   H  66    7.1936     3.9635     2.4174     1.9866     3.3459     2.7202 
   H  67    9.7490     7.2133     3.0440     2.5262     2.8838     1.5968 
   H  68    8.9670     6.5030     2.3030     1.9263     2.0868     1.0813 
   H  69    9.6843     6.8809     2.9696     2.1780     3.1601     1.3556 
   H  70    8.0567     4.8509     2.6430     1.9215     3.4989     2.3780 
   H  71    8.8410     5.6472     3.0930     2.2322     3.8500     2.3780 
   H  72    9.6994     6.6047     3.4242     2.4895     3.9748     2.1781 
   H  73    4.2734     1.5896     2.6607     3.2968     3.1601     4.1909 
   H  74    7.3156     5.8089     2.5882     3.2172     1.6591     3.1711 
   H  75    6.8384     5.5078     2.6914     3.4318     1.8159     3.5165 
   H  76    6.2492     5.3300     3.2390     4.0754     2.4741     4.2844 
   H  77    5.5984     4.4613     2.6913     3.5967     2.1111     3.9803 
   H  78    5.1380     4.3241     3.1601     4.0843     2.6608     4.5244 
   H  79    9.7406     6.8552     3.0881     2.2326     3.3784     1.5201 
   H  80   10.5961     7.7318     3.9004     3.0825     4.0824     2.2901 
   H  81   10.4471     7.7606     3.7002     3.0232     3.6826     2.1115 
   H  82    3.0174     2.6864     4.0395     4.9161     4.0259     5.6487 
   H  83    2.7767     3.2688     4.7083     5.6052     4.6043     6.3005 
   H  84    2.6837     3.8693     5.3962     6.3037     5.2329     6.9726 
   H  85   10.7435     8.1197     4.0089     3.3850     3.9072     2.4580 
   H  86   11.6163     8.9908     4.8853     4.2537     4.7578     3.3307 
   H  87   11.5690     9.1278     4.9378     4.4462     4.6443     3.5135 
   H  88    9.6687     7.9908     4.1263     4.2848     3.3168     3.6971 
   H  89    9.9020     8.4854     4.8174     5.0695     3.9496     4.5371 
   H  90    9.0717     7.8012     4.3788     4.7776     3.4626     4.3924 
   H  91    1.5679     4.1213     6.6359     7.5010     6.5998     8.2471 
   H  92    1.0312     4.1065     7.0569     7.8876     7.1022     8.6757 
   H  93    2.5814     4.4249     6.1715     7.0797     5.9927     7.7447 
   H  94    2.5507     4.9459     6.9535     7.8572     6.7846     8.5321 
   H  95    2.3178     5.0602     7.3727     8.2624     7.2519     8.9671 
   H  96    1.0312     3.1789     7.0456     7.7310     7.3489     8.6174 
   H  97    1.5679     2.5763     6.6174     7.2470     7.0011     8.1529 
   H  98    3.9476     0.6200     3.9191     4.3533     4.5570     5.2867 
   H  99    1.5954     4.9108     8.0449     8.8673     8.0981     9.6639 
   H 100    1.0764     4.3704     7.8001     8.5793     7.9426     9.4131 
   H 101    4.5870     4.5699     4.2504     5.1823     3.7932     5.6540 
   H 102    4.6786     5.2096     5.1160     6.0454     4.6192     6.4871 
   H 103    3.8230     4.6979     5.3145     6.2483     4.9564     6.7942 
   H 104    2.8875     3.0594     7.2660     7.7682     7.7831     8.6990 
   H 105    4.9025     2.0114     5.0158     5.2038     5.7948     6.1171 
   H 106    2.6810     5.2019     7.2379     8.1428     7.0609     8.8142 
   H 107    3.5577     5.9563     7.6110     8.5348     7.3328     9.1433 
   H 108    3.6546     6.4200     8.3939     9.3099     8.1557     9.9471 
   H 109    5.0086     3.6712     2.4542     3.3889     2.1487     3.9421 
   H 110    4.5529     3.8618     3.3310     4.2657     2.9782     4.8032 
   H 111    3.7901     3.0462     3.4467     4.3567     3.3277     5.0274 
   H 112    4.5117     3.6563     7.6466     7.9701     8.3124     8.8993 
   H 113    5.3156     3.2701     6.6753     6.8395     7.4502     7.7422 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6481     0.0000 
   C  21    0.9347     2.9738     0.0000 
   C  22    2.8042     0.9062     3.3702     0.0000 
   C  23    3.3702     1.5819     3.2380     2.4731     0.0000 
   C  24    1.9029     3.5882     0.9690     4.1344     3.4336     0.0000 
   C  25    2.4731     1.6738     3.2380     0.9347     3.2380     4.1269 
   C  26    2.4730     3.3638     1.6190     4.0744     2.8041     0.9690 
   C  27    3.3701     2.8538     2.8042     3.7389     1.6190     2.5227 
   C  28    3.2379     3.4576     2.4730     4.2834     2.4730     1.9029 
   C  29    1.0000     3.6344     1.3688     3.7041     4.3398     2.1232 
   C  30    3.7389     1.5007     4.2834     0.9346     2.8042     5.0078 
   C  31    2.2892     2.8848     3.2178     2.2891     4.3398     4.1862 
   C  32    3.2380     2.4925     4.0743     1.6189     4.0743     4.9955 
   C  33    2.9025     4.3246     1.9681     4.9700     3.8371     0.9999 
   C  34    4.2835     2.3799     4.9461     1.6190     3.7389     5.7448 
   C  35    4.0744     2.7648     4.8569     1.8694     4.2834     5.7394 
   C  36    5.2688     3.1724     5.9001     2.5348     4.3265     6.6644 
   C  37    2.5967     4.9736     2.0000     5.3333     5.0696     1.6758 
   C  38    5.5117     3.7940     6.2489     3.0073     5.1180     7.0902 
   C  39    5.9143     3.5394     6.4455     3.1108     4.3815     7.1244 
   C  40    6.4266     4.7940     7.1956     4.0000     6.1029     8.0559 
   C  41    4.5003     2.2114     5.0495     1.6980     3.3288     5.7622 
   C  42    3.4076     5.5344     2.6457     6.0098     5.3573     1.9681 
   C  43    2.6458     5.1104     3.0810     4.9576     6.0139     3.6923 
   C  44    7.3572     5.5495     8.0955     4.8185     6.7379     8.9288 
   C  45    7.2056     5.7453     8.0163     4.9215     7.0898     8.9053 
   C  46    6.9141     4.5102     7.4368     4.1103     5.2297     8.0983 
   C  47    8.1442     6.5288     8.9322     5.7487     7.7833     9.8017 
   C  48    7.6634     5.3787     8.2483     4.8838     6.1970     8.9560 
   C  49    8.4210     6.5381     9.1477     5.8431     7.6449     9.9681 
   C  50    7.2673     4.7121     7.6855     4.4938     5.1321     8.2546 
   C  51    5.0208     4.3837     5.9162     3.4789     5.9472     6.8671 
   C  52    6.5703     3.9489     6.9084     3.8812     4.1977     7.4158 
   C  53    8.9150     7.4456     9.7359     6.6371     8.7423    10.6292 
   C  54    8.2653     5.6778     8.6487     5.5098     5.9509     9.1774 
   C  55    6.9540     4.3081     7.1646     4.4430     4.1681     7.5516 
   C  56    8.3444     7.1326     9.2030     6.2757     8.5297    10.1253 
   C  57    3.5547     2.4394     4.3494     1.5339     4.0027     5.2435 
   C  58    8.5934     5.9522     8.8754     5.9365     5.9504     9.3088 
   C  59    7.9875     5.3427     8.1829     5.4679     5.1310     8.5419 
   H  60    2.4096     1.0502     2.3931     1.9132     0.9799     2.7847 
   H  61    0.8954     2.5533     1.8285     2.4097     3.6541     2.7975 
   H  62    2.5565     0.6200     3.0668     0.3508     2.2015     3.8053 
   H  63    3.2532     0.6199     3.5925     0.9632     1.7115     4.1845 
   H  64    0.8237     3.3348     0.6199     3.5919     3.7876     1.3647 
   H  65    3.8533     1.6783     3.8053     2.4774     0.6200     4.0463 
   H  66    3.8273     2.2007     3.5708     3.0871     0.6200     3.6096 
   H  67    2.1175     4.1257     1.2652     4.6069     4.0503     0.6200 
   H  68    1.3464     3.4018     0.4692     3.8316     3.5276     0.6201 
   H  69    2.6607     3.9225     1.7336     4.5871     3.4241     0.8142 
   H  70    3.7689     2.7763     3.3032     3.6822     1.3096     3.1128 
   H  71    3.9363     3.4316     3.3032     4.3267     2.0726     2.8825 
   H  72    3.7875     4.0561     2.9696     4.8937     2.9696     2.2636 
   H  73    4.0843     1.5754     4.5244     1.3555     2.5513     5.1635 
   H  74    1.5680     3.2477     2.4719     2.9297     4.4534     3.4170 
   H  75    1.9713     3.1742     2.9018     2.7135     4.5142     3.8640 
   H  76    2.8052     3.4658     3.7398     2.8051     4.9471     4.7075 
   H  77    2.7135     2.7088     3.6133     1.9713     4.2496     4.5703 
   H  78    3.2968     3.0116     4.1909     2.1781     4.5871     5.1438 
   H  79    2.9562     3.9744     2.0465     4.6909     3.3201     1.1766 
   H  80    3.5225     4.8292     2.5880     5.5157     4.1890     1.6200 
   H  81    2.9798     4.7307     2.0804     5.3073     4.3810     1.1766 
   H  82    4.8936     3.2695     5.6389     2.4435     4.6671     6.4902 
   H  83    5.4295     3.9958     6.2232     3.1436     5.4176     7.1056 
   H  84    6.0221     4.7188     6.8471     3.8552     6.1509     7.7495 
   H  85    3.1383     5.0641     2.2884     5.5985     4.7878     1.4767 
   H  86    3.9542     5.9404     3.1408     6.4715     5.6183     2.3534 
   H  87    3.7609     6.0319     3.0874     6.4546     5.9370     2.5171 
   H  88    2.5120     5.1050     2.7648     5.0622     5.8581     3.2534 
   H  89    3.2379     5.7290     3.6023     5.5743     6.6080     4.1288 
   H  90    2.9083     5.1903     3.4799     4.9292     6.2276     4.1773 
   H  91    7.4369     5.8143     8.2181     5.0297     7.0878     9.0841 
   H  92    7.9685     6.1648     8.7126     5.4383     7.3323     9.5483 
   H  93    6.7655     5.4894     7.6030     4.6299     6.9052     8.5125 
   H  94    7.5560     6.2466     8.3950     5.3989     7.6313     9.3041 
   H  95    8.0457     6.6143     8.8680     5.7920     7.9457     9.7639 
   H  96    8.2764     5.9979     8.8671     5.5013     6.7936     9.5759 
   H  97    7.9352     5.5405     8.4673     5.1335     6.2117     9.1286 
   H  98    5.4558     2.8221     5.7756     2.8304     3.1286     6.2858 
   H  99    8.9635     7.1373     9.7082     6.4260     8.2613    10.5414 
   H 100    8.8369     6.8342     9.5316     6.1901     7.8485    10.3245 
   H 101    4.4160     3.9584     5.3189     3.0669     5.5375     6.2747 
   H 102    5.1840     4.8326     6.1030     3.9378     6.4101     7.0669 
   H 103    5.6291     4.8511     6.5179     3.9457     6.3908     7.4641 
   H 104    8.7125     6.1618     9.1354     5.9294     6.5173     9.6958 
   H 105    6.6272     4.0056     6.7705     4.2591     3.6824     7.1005 
   H 106    7.8257     6.5342     8.6694     5.6857     7.9180     9.5815 
   H 107    8.0330     7.0037     8.9131     6.1234     8.4549     9.8512 
   H 108    8.8763     7.7346     9.7470     6.8711     9.1427    10.6776 
   H 109    2.9449     2.1712     3.7595     1.3222     3.7520     4.6705 
   H 110    3.7075     2.9814     4.5657     2.0885     4.5596     5.4974 
   H 111    4.1676     2.8206     4.9466     1.9304     4.3283     5.8261 
   H 112    9.2071     6.5638     9.4775     6.5564     6.5165     9.8946 
   H 113    8.2867     5.6611     8.4195     5.8668     5.2830     8.7155 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.2834     0.0000 
   C  27    4.2834     1.6189     0.0000 
   C  28    4.6735     0.9346     0.9347     0.0000 
   C  29    3.2177     2.9555     4.1491     3.8369     0.0000 
   C  30    1.6189     4.8570     4.2834     4.9460     4.6319     0.0000 
   C  31    1.3688     4.6320     5.0691     5.2385     2.6190     2.9554 
   C  32    0.9347     5.2043     5.2043     5.6082     3.8369     1.8694 
   C  33    5.0571     1.0341     2.5484     1.6783     3.0516     5.7983 
   C  34    1.8695     5.6857     5.2044     5.8373     5.0818     0.9347 
   C  35    1.6190     5.8373     5.6083     6.1293     4.7389     1.6189 
   C  36    2.8694     6.5326     5.8846     6.5944     6.0801     1.6758 
   C  37    5.0696     2.5732     4.1799     3.4619     2.0686     6.2588 
   C  38    3.0387     7.0817     6.6123     7.2513     6.2118     2.3297 
   C  39    3.6458     6.8643     5.9954     6.7915     6.7910     2.1769 
   C  40    3.9631     8.0726     7.6093     8.2512     7.0729     3.3259 
   C  41    2.2750     5.5742     4.8850     5.6035     5.3799     0.7671 
   C  42    5.8574     2.6109     4.2032     3.3535     3.0246     6.9123 
   C  43    4.2394     4.6056     5.8778     5.5169     1.7320     5.8250 
   C  44    4.8846     8.8842     8.2982     8.9949     8.0365     4.0510 
   C  45    4.7812     8.9769     8.5783     9.1960     7.7769     4.2992 
   C  46    4.6308     7.8025     6.8485     7.6779     7.7895     3.1761 
   C  47    5.6949     9.8224     9.3208     9.9858     8.7463     5.0448 
   C  48    5.2837     8.7119     7.8155     8.6286     8.4922     3.9651 
   C  49    5.9479     9.8912     9.2313     9.9609     9.1074     5.0379 
   C  50    5.1537     7.8471     6.7241     7.6047     8.1951     3.5801 
   C  51    2.9026     7.1481     7.1609     7.5758     5.4160     3.3510 
   C  52    4.6500     6.9532     5.7701     6.6640     7.5303     3.0316 
   C  53    6.5036    10.6993    10.2613    10.9018     9.4544     5.9781 
   C  54    6.1866     8.7173     7.5032     8.4081     9.2042     4.6045 
   C  55    5.2966     6.9722     5.6243     6.5512     7.9425     3.7009 
   C  56    6.0123    10.2772     9.9826    10.5583     8.8065     5.7270 
   C  57    1.1166     5.3783     5.2420     5.7142     4.2152     1.5557 
   C  58    6.7031     8.7539     7.4127     8.3404     9.5644     5.0863 
   C  59    6.3078     7.9278     6.5218     7.4553     8.9771     4.7003 
   H  60    2.4904     2.3931     1.8286     2.4096     3.3936     2.5377 
   H  61    1.8285     3.3120     3.9967     4.0066     1.3959     3.3119 
   H  62    1.0670     3.7256     3.4060     3.9351     3.4902     1.2167 
   H  63    1.8898     3.8995     3.1965     3.8965     4.2311     1.0973 
   H  64    3.2968     2.1781     3.4241     3.0655     0.7777     4.5244 
   H  65    3.3400     3.4229     2.1606     3.0526     4.8414     2.5940 
   H  66    3.8576     2.8502     1.3930     2.3224     4.7650     3.3644 
   H  67    4.5027     1.5124     3.1128     2.4202     2.0372     5.5043 
   H  68    3.7056     1.4824     2.8826     2.4015     1.5086     4.7397 
   H  69    4.7126     0.6200     2.1780     1.3555     2.9369     5.4027 
   H  70    4.3376     2.2321     0.6200     1.5321     4.6134     4.1034 
   H  71    4.8965     1.9215     0.6199     1.0280     4.6665     4.8259 
   H  72    5.2936     1.3555     1.3556     0.6201     4.3109     5.5356 
   H  73    2.1781     4.8963     4.1223     4.8670     5.0231     0.6200 
   H  74    2.1534     4.0410     4.8156     4.7849     1.5679     3.7576 
   H  75    1.8486     4.4184     5.0498     5.1076     2.1050     3.4665 
   H  76    1.8704     5.2054     5.6868     5.8383     2.9779     3.3709 
   H  77    1.0483     4.9151     5.1633     5.4373     3.1711     2.4943 
   H  78    1.3556     5.4578     5.6148     5.9425     3.7460     2.4894 
   H  79    4.8869     0.6165     1.9488     1.0600     3.2965     5.4699 
   H  80    5.6459     1.4679     2.7532     1.8229     3.6463     6.3184 
   H  81    5.2950     1.5899     3.1560     2.2976     2.9201     6.1717 
   H  82    2.4208     6.5099     6.1132     6.7164     5.5927     1.8638 
   H  83    2.9854     7.1811     6.8468     7.4268     6.0509     2.6163 
   H  84    3.6230     7.8650     7.5719     8.1372     6.5801     3.3501 
   H  85    5.5261     2.0125     3.5907     2.7342     2.9368     6.4809 
   H  86    6.3758     2.8183     4.3351     3.4341     3.6293     7.3568 
   H  87    6.2329     3.2176     4.8177     3.9731     3.2312     7.3707 
   H  88    4.4273     4.1981     5.5642     5.1253     1.5200     5.9631 
   H  89    4.8440     5.0694     6.4065     5.9939     2.2900     6.4365 
   H  90    4.1367     5.0564     6.2372     5.9473     2.1114     5.7506 
   H  91    4.9819     9.1031     8.6149     9.2718     8.0553     4.3348 
   H  92    5.4969     9.5029     8.9012     9.6064     8.6356     4.6652 
   H  93    4.3887     8.6393     8.3412     8.9125     7.2894     4.1011 
   H  94    5.1795     9.4235     9.0930     9.6821     8.0691     4.8299 
   H  95    5.6375     9.8458     9.4438    10.0661     8.5884     5.1622 
   H  96    5.8847     9.3278     8.4126     9.2338     9.0975     4.5842 
   H  97    5.6194     8.8215     7.8272     8.6727     8.7995     4.2005 
   H  98    3.6631     5.8449     4.7306     5.6015     6.4251     2.0628 
   H  99    6.4924    10.4843     9.8448    10.5680     9.6235     5.6367 
   H 100    6.3688    10.1976     9.4533    10.2161     9.5583     5.3438 
   H 101    2.3934     6.5863     6.6758     7.0482     4.7964     3.0881 
   H 102    3.2664     7.4214     7.5498     7.9079     5.4703     3.9002 
   H 103    3.4484     7.7188     7.6655     8.1165     6.0358     3.7002 
   H 104    6.5529     9.2652     8.0842     8.9824     9.6334     5.0071 
   H 105    5.1537     6.4777     5.0814     6.0134     7.6241     3.6115 
   H 106    5.4585     9.7072     9.3807     9.9690     8.3264     5.1171 
   H 107    5.7740    10.0568     9.8569    10.3882     8.4395     5.6552 
   H 108    6.5779    10.8528    10.5866    11.1511     9.3033     6.3390 
   H 109    0.5848     4.8604     4.8575     5.2583     3.5955     1.7131 
   H 110    1.4616     5.7266     5.7241     6.1351     4.2427     2.1746 
   H 111    1.7089     5.9159     5.6683     6.1987     4.8350     1.6352 
   H 112    7.3220     9.3204     7.9493     8.8806    10.1801     5.7056 
   H 113    6.7354     8.0486     6.5797     7.5137     9.2834     5.1477 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.4149     0.0000 
   C  33    5.1831     5.9470     0.0000 
   C  34    2.9771     1.6190     6.5890     0.0000 
   C  35    2.3445     0.9347     6.6549     0.9347     0.0000 
   C  36    3.9334     2.5348     7.4717     0.9999     1.6758     0.0000 
   C  37    4.6725     5.8039     1.9347     6.8672     6.6644     7.8425 
   C  38    3.8041     2.4096     7.9634     1.4142     1.4797     1.0000 
   C  39    4.8234     3.4593     7.8518     1.8477     2.6511     1.0000 
   C  40    4.5663     3.2362     8.9427     2.4142     2.3524     1.8478 
   C  41    3.5363     2.2744     6.5332     0.7654     1.6965     1.0000 
   C  42    5.5890     6.6455     1.6758     7.5918     7.4717     8.5429 
   C  43    3.1400     4.5522     4.4910     6.0565     5.4842     7.0397 
   C  44    5.5564     4.2061     9.7877     3.2004     3.2990     2.4142 
   C  45    5.1955     3.9701     9.8171     3.3740     3.1659     2.8486 
   C  46    5.7695     4.3801     8.8021     2.7978     3.5181     1.8477 
   C  47    6.1802     4.9211    10.6929     4.1515     4.0766     3.4606 
   C  48    6.2982     4.8839     9.6972     3.4142     3.9651     2.4142 
   C  49    6.6238     5.2775    10.8116     4.2253     4.3691     3.3689 
   C  50    6.3926     5.0545     8.8712     3.4358     4.2627     2.6041 
   C  51    2.7994     1.9682     7.8424     2.5842     1.7321     2.9347 
   C  52    5.9658     4.7230     7.9837     3.1425     4.0539     2.5419 
   C  53    6.8504     5.6771    11.5424     5.0665     4.8903     4.4323 
   C  54    7.4279     6.0853     9.7484     4.4674     5.2795     3.6098 
   C  55    6.6525     5.5067     8.0048     3.9957     4.9274     3.5169 
   C  56    6.1876     5.1306    11.0684     4.7931     4.4426     4.3355 
   C  57    1.8642     0.4557     6.1711     1.1753     0.5243     2.0791 
   C  58    8.0065     6.7266     9.7874     5.1171     5.9895     4.3620 
   C  59    7.6557     6.4708     8.9562     4.9168     5.8365     4.3236 
   H  60    3.4498     3.3946     3.3969     3.4295     3.7819     4.1957 
   H  61    1.3959     2.4584     3.7966     3.6973     3.3476     4.6971 
   H  62    2.3442     1.8738     4.6281     1.9630     2.2065     2.8591 
   H  63    3.2175     2.5477     4.8850     2.0307     2.6014     2.6998 
   H  64    3.0142     4.0503     2.3274     5.0998     4.8963     6.0806 
   H  65    4.5552     4.0945     4.4552     3.5126     4.1661     3.9800 
   H  66    4.9425     4.6926     3.8559     4.2964     4.8795     4.8210 
   H  67    4.3880     5.3291     1.0812     6.1987     6.1216     7.1415 
   H  68    3.6338     4.5350     1.5968     5.4130     5.3245     6.3637 
   H  69    4.9151     5.6147     0.4165     6.2054     6.2987     7.0777 
   H  70    5.2608     5.2297     3.1679     5.0372     5.5344     5.6348 
   H  71    5.6872     5.8139     2.6971     5.7546     6.1945     6.3933 
   H  72    5.8410     6.2282     1.7550     6.4353     6.7444     7.1725 
   H  73    3.5371     2.4894     5.8808     1.3556     2.1781     1.7755 
   H  74    1.1256     2.4955     4.4104     3.9636     3.4299     4.9500 
   H  75    0.6200     2.0310     4.8631     3.5672     2.9629     4.5358 
   H  76    0.6200     1.6195     5.7074     3.2385     2.4733     4.1347 
   H  77    0.6200     0.8049     5.5540     2.4022     1.7273     3.3375 
   H  78    1.1456     0.6200     6.1229     2.1781     1.3556     3.0279 
   H  79    5.1765     5.8030     0.6200     6.3020     6.4492     7.1451 
   H  80    5.8018     6.5443     0.6201     7.1327     7.2338     7.9942 
   H  81    5.2634     6.1506     0.6200     6.9199     6.9104     7.8339 
   H  82    3.2093     1.8035     7.3749     0.9304     0.8690     1.0312 
   H  83    3.5351     2.2150     8.0158     1.6847     1.3670     1.5679 
   H  84    3.9992     2.7841     8.6765     2.4182     2.0277     2.1963 
   H  85    5.3935     6.3555     1.0561     7.2013     7.1451     8.1321 
   H  86    6.1704     7.1878     1.7982     8.0708     7.9942     9.0057 
   H  87    5.8441     6.9788     2.2957     8.0115     7.8339     8.9779 
   H  88    3.4615     4.8486     3.9851     6.2824     5.7830     7.2776 
   H  89    3.7050     5.1199     4.8562     6.6468     6.0474     7.6242 
   H  90    2.9163     4.3247     5.0225     5.8874     5.2418     6.8496 
   H  91    5.5078     4.2228     9.9736     3.4355     3.3650     2.7766 
   H  92    6.1330     4.8005    10.4076     3.8199     3.9029     3.0173 
   H  93    4.6860     3.5311     9.4449     3.1665     2.8020     2.8208 
   H  94    5.4594     4.3227    10.2349     3.8970     3.5869     3.4395 
   H  95    5.9881     4.8078    10.6810     4.2404     4.0267     3.6700 
   H  96    6.8687     5.4539    10.3151     4.0162     4.5272     3.0174 
   H  97    6.7068     5.3002     9.8253     3.7627     4.4026     2.7767 
   H  98    5.0155     3.8818     6.8719     2.4301     3.3634     2.1809 
   H  99    7.1043     5.7868    11.3959     4.8070     4.8954     3.9737 
   H 100    7.1193     5.7482    11.1408     4.5865     4.8249     3.6691 
   H 101    2.1808     1.4767     7.2557     2.4472     1.5201     2.9995 
   H 102    2.9030     2.3534     8.0565     3.1751     2.2900     3.5547 
   H 103    3.4185     2.5172     8.4340     2.8524     2.1115     2.9995 
   H 104    7.7479     6.3745    10.2934     4.7711     5.5268     3.8524 
   H 105    6.5217     5.4665     7.5060     4.0453     4.9784     3.7121 
   H 106    5.7128     4.5957    10.5149     4.1844     3.8700     3.7157 
   H 107    5.8252     4.8649    10.8107     4.7231     4.2604     4.3905 
   H 108    6.6863     5.6830    11.6287     5.4045     5.0265     4.9555 
   H 109    1.3312     0.3500     5.6148     1.6479     1.1442     2.6181 
   H 110    1.6933     0.5270     6.4566     1.6943     0.8030     2.4764 
   H 111    2.4388     1.0304     6.7387     0.9031     0.0966     1.5997 
   H 112    8.6224     7.3350    10.3525     5.7223     6.5855     4.9449 
   H 113    8.0955     6.9563     9.0665     5.4335     6.3615     4.8905 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    8.1082     0.0000 
   C  39    8.4302     1.8478     0.0000 
   C  40    9.0166     1.0000     2.4142     0.0000 
   C  41    7.0259     1.8478     1.4142     2.7980     0.0000 
   C  42    0.9999     8.8855     9.0569     9.8203     7.6752     0.0000 
   C  43    2.9042     6.9409     7.8774     7.6628     6.5137     3.8775 
   C  44    9.9529     1.8478     2.6131     1.0001     3.4142    10.7332 
   C  45    9.7721     1.9720     3.3474     1.0016     3.7966    10.6128 
   C  46    9.4248     2.4142     0.9999     2.6132     2.4142    10.0393 
   C  47   10.7237     2.7423     3.7176     1.7508     4.4547    11.5468 
   C  48   10.2169     2.6132     1.8478     2.4143     3.2004    10.8755 
   C  49   11.0174     2.9093     3.3474     2.0587     4.3577    11.7889 
   C  50    9.6855     3.3299     1.6117     3.6049     2.8789    10.2193 
   C  51    7.4717     2.1282     3.9092     2.3291     3.3364     8.3808 
   C  52    8.9022     3.4548     1.6095     3.9757     2.4505     9.3840 
   C  53   11.4687     3.6527     4.7176     2.6532     5.4187    12.3225 
   C  54   10.6466     4.2606     2.6315     4.3920     3.9125    11.1455 
   C  55    9.1225     4.4616     2.6287     5.0106     3.2531     9.5044 
   C  56   10.8510     3.4247     4.8224     2.4883     5.2677    11.7387 
   C  57    6.1423     1.9994     3.0078     2.8743     1.8635     6.9557 
   C  58   10.8528     5.1193     3.3620     5.3513     4.4735    11.2689 
   C  59   10.1300     5.2048     3.3609     5.6182     4.1992    10.4848 
   H  60    4.3284     4.8437     4.4731     5.8437     3.2142     4.7524 
   H  61    3.3544     4.8176     5.4406     5.6893     4.0394     4.2315 
   H  62    5.0454     3.3567     3.3849     4.3502     1.9829     5.6974 
   H  63    5.5920     3.4242     2.9672     4.4175     1.7070     6.1391 
   H  64    1.7732     6.3355     6.7012     7.2488     5.2898     2.6008 
   H  65    5.6719     4.8379     3.9220     5.8004     3.0025     5.9760 
   H  66    5.2800     5.6531     4.7829     6.6269     3.8337     5.4574 
   H  67    1.0676     7.5122     7.6464     8.4607     6.2662     1.4105 
   H  68    1.5875     6.7181     6.8957     7.6643     5.5047     2.1796 
   H  69    2.1273     7.5874     7.4441     8.5710     6.1330     2.0252 
   H  70    4.7802     6.4242     5.6519     7.4112     4.6379     4.8230 
   H  71    4.4821     7.1547     6.4405     8.1477     5.3938     4.3726 
   H  72    3.6671     7.8495     7.3324     8.8495     6.1775     3.3866 
   H  73    6.5219     2.6164     1.9711     3.5778     0.7820     7.1079 
   H  74    3.6359     4.9038     5.7841     5.6883     4.4280     4.5892 
   H  75    4.1735     4.4241     5.4078     5.1797     4.0903     5.1189 
   H  76    5.0462     3.8543     5.0761     4.5120     3.8739     5.9953 
   H  77    5.1975     3.1841     4.2492     3.9550     3.0083     6.0860 
   H  78    5.7801     2.7341     3.9885     3.4381     2.8700     6.6713 
   H  79    2.4910     7.6982     7.4619     8.6890     6.1831     2.2957 
   H  80    2.3080     8.5188     8.3313     9.5040     7.0403     1.7755 
   H  81    1.4318     8.2668     8.2700     9.2313     6.9214     1.0560 
   H  82    7.4897     0.6199     2.0243     1.5678     1.5504     8.2722 
   H  83    8.0114     0.6199     2.4638     1.0312     2.2789     8.8324 
   H  84    8.5805     1.1963     2.9855     0.8499     2.9911     9.4296 
   H  85    1.1765     8.5276     8.6010     9.4809     7.2373     0.6199 
   H  86    1.6200     9.3887     9.4777    10.3360     8.1137     0.6201 
   H  87    1.1766     9.2711     9.5313    10.1864     8.1369     0.6200 
   H  88    2.3120     7.2565     8.0709     8.0247     6.6811     3.2721 
   H  89    3.1258     7.4918     8.4748     8.1848     7.1190     4.0462 
   H  90    3.5059     6.6680     7.7288     7.3353     6.4021     4.4869 
   H  91   10.0208     2.0243     3.1279     1.0312     3.7627    10.8367 
   H  92   10.5631     2.4638     3.1278     1.5679     4.0162    11.3487 
   H  93    9.3080     1.8487     3.4810     1.0764     3.6919    10.1710 
   H  94   10.0938     2.5234     3.9665     1.5954     4.3665    10.9606 
   H  95   10.6001     2.8326     4.0672     1.8431     4.6378    11.4532 
   H  96   10.8338     3.1279     2.4638     2.7767     3.8200    11.4952 
   H  97   10.4540     3.1279     2.0243     3.0174     3.4356    11.0705 
   H  98    7.7685     3.1805     1.6026     3.9379     1.6672     8.2539 
   H  99   11.5576     3.4595     3.9665     2.5506     4.9666    12.3446 
   H 100   11.4322     3.3471     3.4810     2.5814     4.6277    12.1771 
   H 101    6.8533     2.3524     3.9984     2.7616     3.2122     7.7657 
   H 102    7.5386     2.7347     4.5280     2.8378     3.9339     8.4772 
   H 103    8.0905     2.0721     3.9173     1.9977     3.5657     8.9967 
   H 104   11.1353     4.3845     2.9248     4.3742     4.2831    11.6621 
   H 105    8.7008     4.6939     2.9207     5.3344     3.2820     9.0384 
   H 106   10.3566     2.8078     4.2179     1.8687     4.6490    11.2286 
   H 107   10.4977     3.4254     4.9880     2.5827     5.2682    11.4058 
   H 108   11.3579     4.0427     5.4305     3.1081     5.8868    12.2590 
   H 109    5.5272     2.6173     3.4926     3.4912     2.2205     6.3504 
   H 110    6.2463     2.1470     3.4540     2.8730     2.4296     7.1096 
   H 111    6.7584     1.3831     2.5812     2.2590     1.6682     7.5635 
   H 112   11.4499     5.6686     3.9461     5.8408     5.0877    11.8507 
   H 113   10.3340     5.7920     3.9445     6.2295     4.6981    10.6348 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    8.6608     0.0000 
   C  45    8.1973     1.0715     0.0000 
   C  46    8.8511     2.4142     3.3689     0.0000 
   C  47    9.1974     1.1045     1.0016     3.4606     0.0000 
   C  48    9.4280     1.8477     2.9093     1.0001     2.7423     0.0000 
   C  49    9.7197     1.0714     1.7508     2.8486     1.0016     1.9720 
   C  50    9.3911     3.3742     4.3554     0.9941     4.3824     1.7016 
   C  51    5.6352     3.2824     2.6031     4.5421     3.6020     4.6397 
   C  52    8.8372     3.9756     4.8503     1.6095     5.0495     2.5419 
   C  53    9.7658     2.1045     1.7253     4.4323     1.0000     3.6527 
   C  54   10.4222     3.9718     5.0187     1.8471     4.8603     2.1328 
   C  55    9.3663     4.9922     5.8835     2.5937     6.0533     3.4536 
   C  56    8.9885     2.3300     1.4919     4.7426     1.4142     4.1176 
   C  57    4.9956     3.8233     3.6670     3.9245     4.5911     4.4347 
   C  58   10.8935     4.9892     6.0249     2.7494     5.8942     3.1605 
   C  59   10.3996     5.4310     6.4066     3.0378     6.4261     3.7017 
   H  60    5.0462     6.5883     6.7952     5.4098     7.5764     6.3209 
   H  61    2.5735     6.6465     6.4202     6.4348     7.3786     7.1111 
   H  62    4.8271     5.1634     5.2722     4.3810     6.0985     5.1818 
   H  63    5.6603     5.1082     5.3952     3.9221     6.1243     4.8138 
   H  64    2.4650     8.1809     8.0201     7.6998     8.9632     8.4673 
   H  65    6.4789     6.3687     6.7982     4.7220     7.4370     5.7042 
   H  66    6.4698     7.2190     7.6208     5.5743     8.2811     6.5599 
   H  67    3.4102     9.3582     9.2793     8.6289    10.1973     9.4662 
   H  68    3.1233     8.5647     8.4824     7.8842     9.4003     8.7047 
   H  69    4.4752     9.4056     9.4557     8.3914    10.3218     9.2903 
   H  70    6.3452     8.0447     8.3962     6.4603     9.0926     7.4426 
   H  71    6.3839     8.8066     9.1251     7.2561     9.8444     8.2370 
   H  72    5.9474     9.5791     9.7998     8.1981    10.5795     9.1602 
   H  73    6.3131     4.1868     4.5749     2.9349     5.2348     3.8170 
   H  74    2.0939     6.6756     6.3188     6.7573     7.3052     7.3466 
   H  75    2.5213     6.1719     5.7881     6.3644     6.7778     6.9111 
   H  76    3.1635     5.5119     5.0376     5.9824     6.0364     6.4259 
   H  77    3.7590     4.9421     4.6102     5.1805     5.5877     5.6870 
   H  78    4.2290     4.4339     4.0499     4.8730     5.0350     5.3002 
   H  79    4.8563     9.5001     9.5919     8.3924    10.4389     9.3097 
   H  80    5.0226    10.3331    10.3907     9.2659    11.2548    10.1791 
   H  81    4.1862    10.1054    10.0757     9.2354    10.9763    10.1081 
   H  82    6.3491     2.4638     2.4799     2.7766     3.3181     3.1279 
   H  83    6.6373     2.0243     1.8013     3.0173     2.7148     3.1279 
   H  84    7.0227     1.7643     1.1975     3.3620     2.1834     3.2549 
   H  85    4.0462    10.3718    10.3045     9.5742    11.2197    10.4323 
   H  86    4.4870    11.2345    11.1473    10.4502    12.0706    11.3091 
   H  87    3.8037    11.1175    10.9477    10.5205    11.8974    11.3354 
   H  88    0.6200     9.0171     8.6089     9.0581     9.6046     9.6845 
   H  89    0.6199     9.1846     8.6814     9.4438     9.6830    10.0026 
   H  90    0.6200     8.3354     7.8133     8.6835     8.8149     9.2060 
   H  91    8.5579     0.6200     0.5136     3.0174     0.7196     2.4638 
   H  92    9.2194     0.6199     1.2592     2.7766     0.7196     2.0242 
   H  93    7.6382     1.5821     0.6200     3.6690     1.5954     3.3470 
   H  94    8.3693     1.6133     0.6200     3.9737     1.0765     3.4595 
   H  95    8.9288     1.5161     0.8706     3.9298     0.6200     3.2889 
   H  96   10.0045     2.0243     3.0891     1.5679     2.7148     0.6200 
   H  97    9.8157     2.4638     3.5281     1.0313     3.3182     0.6200 
   H  98    7.7807     4.2156     4.9083     2.1984     5.3201     3.1976 
   H  99   10.1704     1.6132     2.0339     3.4395     1.0764     2.5233 
   H 100   10.2350     1.5821     2.3665     2.8209     1.5954     1.8487 
   H 101    5.0426     3.7483     3.1621     4.7339     4.1637     4.9501 
   H 102    5.4954     3.7447     2.9491     5.1450     3.9229     5.2006 
   H 103    6.2332     2.8751     2.0789     4.4295     3.0627     4.3952 
   H 104   10.7916     3.8241     4.8924     2.0115     4.6148     1.9890 
   H 105    9.1087     5.4115     6.2487     3.0593     6.4933     3.9727 
   H 106    8.5950     1.7899     0.8757     4.1835     1.0698     3.6208 
   H 107    8.5299     2.6558     1.6628     5.0262     1.9038     4.4944 
   H 108    9.4065     2.9022     2.1104     5.3153     1.9038     4.6443 
   H 109    4.4227     4.4432     4.2634     4.4442     5.1996     5.0090 
   H 110    4.8077     3.8640     3.5344     4.3135     4.5061     4.7171 
   H 111    5.5786     3.2033     3.0799     3.4381     3.9860     3.8744 
   H 112   11.5135     5.4070     6.4612     3.2701     6.2544     3.5602 
   H 113   10.7565     6.0509     7.0251     3.6562     7.0441     4.3160 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    3.6716     0.0000 
   C  51    4.2619     5.4500     0.0000 
   C  52    4.4563     0.9941     5.4761     0.0000 
   C  53    1.7253     5.3283     4.1317     6.0313     0.0000 
   C  54    4.0091     1.0355     6.3888     1.7655     5.7299     0.0000 
   C  55    5.4102     1.7656     6.4347     1.0355     7.0255     2.0571 
   C  56    2.3931     5.7031     3.4009     6.2826     1.0000     6.2480 
   C  57    4.8934     4.6070     1.9452     4.3018     5.3881     5.6361 
   C  58    5.0432     1.7895     7.2375     2.0570     6.7649     1.0355 
   C  59    5.6636     2.0571     7.2580     1.7894     7.3540     1.7895 
   H  60    7.5646     5.4884     5.3404     4.6326     8.4957     6.3960 
   H  61    7.7168     6.8919     4.1551     6.2876     8.1143     7.9139 
   H  62    6.1836     4.7119     3.7812     4.0470     6.9879     5.7153 
   H  63    6.0644     4.0949     4.3038     3.3303     7.0672     5.0580 
   H  64    9.2447     8.0158     5.7902     7.2829     9.7256     9.0008 
   H  65    7.2342     4.5635     5.8763     3.6127     8.4122     5.3560 
   H  66    8.0930     5.3761     6.5557     4.4075     9.2513     6.1249 
   H  67   10.4083     8.8187     7.1384     7.9960    10.9975     9.7539 
   H  68    9.6166     8.1121     6.3602     7.3177    10.2010     9.0656 
   H  69   10.4243     8.4552     7.5296     7.5672    11.1807     9.3319 
   H  70    8.9419     6.2682     7.1547     5.2973    10.0518     7.0067 
   H  71    9.7174     7.0621     7.7661     6.0883    10.7953     7.7888 
   H  72   10.5343     8.0786     8.1958     7.1214    11.5016     8.8476 
   H  73    5.1093     3.1841     3.9003     2.5266     6.2005     4.1826 
   H  74    7.7444     7.3069     3.8791     6.7852     7.9648     8.3400 
   H  75    7.2380     6.9615     3.3345     6.4953     7.4260     7.9969 
   H  76    6.5643     6.6739     2.5118     6.3237     6.6351     7.7041 
   H  77    6.0108     5.8343     2.3073     5.4554     6.2834     6.8677 
   H  78    5.4968     5.5959     1.7256     5.3105     5.7104     6.6200 
   H  79   10.5056     8.4106     7.7383     7.5021    11.3146     9.2627 
   H  80   11.3475     9.2871     8.4501     8.3765    12.1156    10.1359 
   H  81   11.1439     9.3503     7.9935     8.4833    11.7986    10.2487 
   H  82    3.5280     3.6097     1.9108     3.5674     4.1936     4.5939 
   H  83    3.0890     3.9457     1.5326     4.0674     3.5266     4.8642 
   H  84    2.7519     4.3381     1.5191     4.5915     2.8930     5.1803 
   H  85   11.4182     9.7159     8.1571     8.8614    12.0233    10.6259 
   H  86   12.2838    10.5843     8.9543     9.7225    12.8626    11.4877 
   H  87   12.1799    10.7351     8.6434     9.9178    12.6452    11.6749 
   H  88   10.0832     9.5431     6.0813     8.9358    10.2106    10.5666 
   H  89   10.2369     9.9975     6.0973     9.4525    10.2165    11.0297 
   H  90    9.3829     9.2779     5.2246     8.7812     9.3409    10.3130 
   H  91    1.2591     3.9866     3.0232     4.5556     1.6562     4.5909 
   H  92    0.5136     3.6777     3.7483     4.3786     1.6562     4.1408 
   H  93    2.3664     4.6631     2.0153     5.0515     2.1652     5.4066 
   H  94    2.0339     4.9552     2.7343     5.4683     1.3986     5.5851 
   H  95    1.6215     4.8824     3.2948     5.4869     0.8694     5.4194 
   H  96    1.8014     2.0718     5.0739     3.0015     3.5267     2.2217 
   H  97    2.4800     1.3243     5.2007     2.2785     4.1937     1.5425 
   H  98    4.9157     2.0074     4.9666     1.1339     6.3200     2.8916 
   H  99    0.6200     4.2231     4.6279     5.0411     1.3986     4.4760 
   H 100    0.6201     3.5220     4.8414     4.3906     2.1652     3.7044 
   H 101    4.7653     5.5876     0.6199     5.5028     4.7346     6.5655 
   H 102    4.6698     6.0620     0.6199     6.0960     4.3279     6.9921 
   H 103    3.7931     5.3806     0.6200     5.5192     3.5345     6.2686 
   H 104    3.7023     1.4501     6.4968     2.3196     5.4259     0.6200 
   H 105    5.9041     2.3196     6.5690     1.4501     7.4784     2.6771 
   H 106    2.0659     5.1571     2.9650     5.7001     1.1765     5.7526 
   H 107    2.9046     6.0078     3.0263     6.5111     1.6200     6.6249 
   H 108    2.8205     6.2630     3.8873     6.8718     1.1766     6.7640 
   H 109    5.5133     5.0631     2.3182     4.6653     5.9787     6.0980 
   H 110    4.9306     5.0655     1.4420     4.8355     5.2225     6.0823 
   H 111    4.2733     4.1930     1.7212     4.0017     4.8049     5.2070 
   H 112    5.3582     2.3488     7.7939     2.6770     7.0830     1.4501 
   H 113    6.2735     2.6770     7.8243     2.3487     7.9686     2.3488 

              C  55      C  56      C  57      C  58      C  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    7.3082     0.0000 
   C  57    5.1128     4.9026     0.0000 
   C  58    1.7895     7.2780     6.2913     0.0000 
   C  59    1.0355     7.7591     6.0620     1.0354     0.0000 
   H  60    4.7942     8.1771     3.4146     6.5342     5.8029     0.0000 
   H  61    6.7933     7.5082     2.8234     8.3401     7.8270     2.6780 
   H  62    4.5402     6.6233     1.8430     6.0927     5.5727     1.5776 
   H  63    3.7195     6.8238     2.3833     5.3407     4.7550     1.5158 
   H  64    7.6032     9.1385     4.3757     9.2824     8.6303     2.8943 
   H  65    3.5496     8.2626     3.9547     5.3336     4.5111     1.4488 
   H  66    4.2313     9.0746     4.6130     6.0198     5.1350     1.5242 
   H  67    8.1555    10.4523     5.6128     9.9065     9.1504     3.3740 
   H  68    7.5380     9.6611     4.8157     9.2653     8.5487     2.7458 
   H  69    7.5921    10.7243     5.8225     9.3738     8.5468     2.9839 
   H  70    5.0850     9.8303     5.2133     6.8683     5.9563     1.8505 
   H  71    5.8453    10.5435     5.8403     7.6213     6.6893     2.4265 
   H  72    6.9407    11.1694     6.3325     8.7243     7.8077     3.0060 
   H  73    3.1186     6.0407     2.1674     4.5811     4.1323     2.5094 
   H  74    7.3717     7.2791     2.9263     8.8418     8.3976     3.4835 
   H  75    7.1392     6.7348     2.4766     8.5454     8.1542     3.5721 
   H  76    7.0664     5.9083     2.0684     8.3403     8.0511     4.0666 
   H  77    6.1898     5.6555     1.2595     7.4802     7.1762     3.4367 
   H  78    6.1141     5.0714     1.0086     7.2950     7.0692     3.8410 
   H  79    7.4754    10.8872     5.9863     9.2627     8.4107     2.9889 
   H  80    8.3338    11.6580     6.7567    10.1225     9.2581     3.8588 
   H  81    8.5464    11.2809     6.4109    10.3228     9.5108     3.8619 
   H  82    4.5250     3.8716     1.3832     5.3820     5.3525     4.3183 
   H  83    5.0674     3.1369     1.8768     5.7351     5.8230     5.0404 
   H  84    5.6141     2.4213     2.5067     6.1114     6.3013     5.7600 
   H  85    8.9478    11.4778     6.6376    10.7198     9.9187     4.2311 
   H  86    9.7852    12.2978     7.4829    11.5629    10.7457     5.0967 
   H  87   10.0686    12.0259     7.3128    11.8250    11.0567     5.2950 
   H  88    9.4037     9.4613     5.2775    10.9848    10.4392     4.9135 
   H  89    9.9860     9.4111     5.5679    11.5092    11.0191     5.6452 
   H  90    9.3697     8.5344     4.7777    10.8368    10.3967     5.2492 
   H  91    5.5799     1.7286     3.8823     5.6091     6.0436     6.8628 
   H  92    5.3694     2.1208     4.4270     5.1746     5.7147     7.2015 
   H  93    6.0861     1.6459     3.2738     6.3879     6.6885     6.5325 
   H  94    6.5008     0.9014     4.0639     6.6006     7.0099     7.2933 
   H  95    6.5069     0.8287     4.5214     6.4493     6.9370     7.6643 
   H  96    3.8336     4.1272     5.0090     3.2509     3.9346     6.9359 
   H  97    3.0812     4.7099     4.8458     2.5773     3.1974     6.4303 
   H  98    1.6381     6.3954     3.5016     3.1392     2.6451     3.5051 
   H  99    5.9763     2.2581     5.4192     5.5014     6.1772     8.1682 
   H 100    5.2864     2.9440     5.3462     4.7239     5.4290     7.8407 
   H 101    6.4155     4.0196     1.5694     7.3591     7.2922     4.8708 
   H 102    7.0529     3.4990     2.4236     7.8506     7.8779     5.7471 
   H 103    6.5132     2.7827     2.4236     7.1676     7.2766     5.8382 
   H 104    2.6771     6.0235     5.9201     1.4502     2.3488     6.9225 
   H 105    0.6200     7.7018     5.1021     2.3488     1.4502     4.3810 
   H 106    6.7299     0.6199     4.3438     6.7750     7.2139     7.5809 
   H 107    7.5450     0.6200     4.6843     7.6448     8.0626     8.0360 
   H 108    7.8929     0.6201     5.4746     7.7980     8.3149     8.7767 
   H 109    5.4017     5.4557     0.6199     6.6938     6.3857     3.0519 
   H 110    5.6817     4.6393     0.6200     6.7881     6.6110     3.9090 
   H 111    4.8857     4.3674     0.6201     5.9262     5.7868     3.8436 
   H 112    2.3488     7.6560     6.8973     0.6200     1.4501     7.1263 
   H 113    1.4501     8.3790     6.5600     1.4501     0.6200     6.0270 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.2563     0.0000 
   H  63    3.0884     0.8863     0.0000 
   H  64    1.6353     3.3230     3.9526     0.0000 
   H  65    4.0345     2.2730     1.5732     4.3328     0.0000 
   H  66    4.1926     2.8206     2.2873     4.1550     0.8610     0.0000 
   H  67    2.9951     4.2907     4.7327     1.3911     4.6613     4.2287 
   H  68    2.2380     3.5233     4.0173     0.7447     4.1168     3.8007 
   H  69    3.5448     4.2426     4.4769     2.1781     4.0428     3.4579 
   H  70    4.3057     3.3736     3.0065     3.9194     1.7385     0.8929 
   H  71    4.5956     3.9995     3.7306     3.9194     2.5341     1.6892 
   H  72    4.5849     4.5465     4.4728     3.5333     3.5153     2.7234 
   H  73    3.7611     1.5330     0.9970     4.8334     2.2234     3.0517 
   H  74    0.8254     2.8538     3.7280     2.1111     4.8037     5.0041 
   H  75    1.1074     2.7014     3.5877     2.6013     4.8021     5.0936 
   H  76    1.9142     2.9013     3.7560     3.4715     5.1424     5.5531 
   H  77    1.8545     2.1123     2.9329     3.4888     4.3827     4.8663 
   H  78    2.4400     2.3934     3.1285     4.0743     4.6516     5.2071 
   H  79    3.8260     4.3421     4.5012     2.5293     3.9315     3.2875 
   H  80    4.4164     5.1697     5.3673     2.9369     4.7968     4.1247 
   H  81    3.8678     4.9754     5.3138     2.2816     5.0010     4.4383 
   H  82    4.1981     2.7944     2.9568     5.7173     4.4406     5.2268 
   H  83    4.6727     3.4928     3.7063     6.2489     5.1954     5.9804 
   H  84    5.2270     4.2023     4.4395     6.8333     5.9275     6.7141 
   H  85    4.0065     5.2742     5.6576     2.3805     5.4077     4.8626 
   H  86    4.7996     6.1488     6.5325     3.1644     6.2380     5.6541 
   H  87    4.5309     6.1541     6.6437     2.9378     6.5537     6.0573 
   H  88    2.6533     4.8923     5.6841     2.1475     6.3610     6.2714 
   H  89    3.1934     5.4466     6.2801     2.9824     7.0828     7.0511 
   H  90    2.6409     4.8410     5.7040     2.8825     6.6526     6.7197 
   H  91    6.6811     5.3797     5.4188     8.2573     6.7565     7.5952 
   H  92    7.2485     5.7829     5.7158     8.7919     6.9490     7.8029 
   H  93    5.9540     4.9774     5.1953     7.5714     6.6623     7.4606 
   H  94    6.7406     5.7479     5.9271     8.3606     7.3612     8.1742 
   H  95    7.2457     6.1428     6.2566     8.8563     7.6400     8.4693 
   H  96    7.7131     5.8008     5.4308     9.0821     6.2899     7.1421 
   H  97    7.4352     5.4091     4.9498     8.7249     5.6824     6.5241 
   H  98    5.2154     2.9609     2.2060     6.1569     2.5738     3.4080 
   H  99    8.2387     6.7690     6.6723     9.7868     7.8535     8.7121 
   H 100    8.1634     6.5223     6.3279     9.6593     7.4026     8.2636 
   H 101    3.5441     3.3431     3.9505     5.1783     5.5193     6.1534 
   H 102    4.2959     4.2184     4.8062     5.9162     6.3783     7.0249 
   H 103    4.7685     4.2648     4.7127     6.4037     6.2743     6.9899 
   H 104    8.3168     6.1561     5.5441     9.4647     5.9300     6.7124 
   H 105    6.5386     4.3106     3.4507     7.2380     3.0629     3.6913 
   H 106    7.0050     6.0346     6.2143     8.6281     7.6454     8.4598 
   H 107    7.1768     6.4650     6.7434     8.8120     8.2297     9.0192 
   H 108    8.0278     7.2173     7.4351     9.6619     8.8803     9.6903 
   H 109    2.2034     1.5512     2.2730     3.7637     3.7977     4.3715 
   H 110    2.8919     2.3678     2.9799     4.5093     4.5452     5.1751 
   H 111    3.4434     2.2707     2.6386     4.9898     4.1983     4.9211 
   H 112    8.9595     6.7112     5.9540     9.8910     5.8975     6.5583 
   H 113    8.1839     5.9428     5.0962     8.8945     4.6693     5.2144 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.7971     0.0000 
   H  69    1.1353     1.4335     0.0000 
   H  70    3.7127     3.4305     2.7978     0.0000 
   H  71    3.4304     3.3201     2.3836     0.7970     0.0000 
   H  72    2.6882     2.8272     1.5547     1.8560     1.1395     0.0000 
   H  73    5.6983     4.9636     5.4734     3.8593     4.6202     5.4299 
   H  74    3.4998     2.8150     4.2044     5.1311     5.4103     5.3479 
   H  75    3.9922     3.2778     4.6320     5.3107     5.6582     5.6902 
   H  76    4.8608     4.1332     5.4587     5.8807     6.3043     6.4363 
   H  77    4.8311     4.0539     5.2563     5.2837     5.7828     6.0518 
   H  78    5.4142     4.6347     5.8175     5.6904     6.2315     6.5603 
   H  79    1.5201     1.7881     0.3870     2.5654     2.0771     1.1775 
   H  80    1.6309     2.2129     0.9351     3.3547     2.7636     1.6783 
   H  81    0.8924     1.6344     0.9828     3.7760     3.3171     2.3541 
   H  82    6.9033     6.1081     7.0040     5.9623     6.6718     7.3212 
   H  83    7.4875     6.6904     7.6552     6.7094     7.4118     8.0359 
   H  84    8.1070     7.3111     8.3241     7.4414     8.1402     8.7487 
   H  85    1.0264     1.8223     1.4143     4.2107     3.7527     2.7746 
   H  86    1.8764     2.6718     2.2007     4.9518     4.4185     3.3535 
   H  87    1.9221     2.6363     2.6404     5.4371     4.9926     4.0010 
   H  88    2.9065     2.7257     4.0069     6.0669     6.0369     5.5169 
   H  89    3.7798     3.5925     4.8836     6.8930     6.8929     6.3924 
   H  90    3.9471     3.5846     4.9767     6.6695     6.7699     6.4090 
   H  91    9.4833     8.6864     9.6023     8.3974     9.1439     9.8672 
   H  92    9.9757     9.1818    10.0252     8.6368     9.4033    10.1883 
   H  93    8.8599     8.0652     9.0950     8.2006     8.9061     9.5236 
   H  94    9.6517     8.8571     9.8834     8.9333     9.6503    10.2910 
   H  95   10.1292     9.3329    10.3216     9.2536     9.9872    10.6694 
   H  96   10.0860     9.3239     9.9077     8.0282     8.8240     9.7603 
   H  97    9.6602     8.9153     9.4136     7.4153     8.2123     9.1808 
   H  98    6.8636     6.1838     6.4556     4.3001     5.0970     6.0862 
   H  99   10.9712    10.1774    11.0116     9.5596    10.3339    11.1440 
   H 100   10.7852     9.9990    10.7464     9.1296     9.9151    10.7757 
   H 101    6.5328     5.7585     6.9508     6.7061     7.2874     7.6675 
   H 102    7.2904     6.5304     7.7648     7.5828     8.1622     8.5263 
   H 103    7.7463     6.9651     8.1145     7.6273     8.2636     8.7363 
   H 104   10.2638     9.5609     9.8770     7.5978     8.3833     9.4325 
   H 105    7.7113     7.1244     7.0966     4.5258     5.2734     6.3810 
   H 106    9.9247     9.1307    10.1649     9.2203     9.9379    10.5781 
   H 107   10.1491     9.3644    10.4793     9.7422    10.4326    11.0042 
   H 108   10.9896    10.2016    11.2901    10.4415    11.1508    11.7638 
   H 109    5.0193     4.2233     5.2779     4.8914     5.4682     5.8784 
   H 110    5.8129     5.0222     6.1295     5.7365     6.3319     6.7552 
   H 111    6.2115     5.4145     6.3809     5.5858     6.2518     6.8130 
   H 112   10.4954     9.8630     9.9403     7.3925     8.1328     9.2466 
   H 113    9.3305     8.7644     8.6634     5.9919     6.6907     7.8236 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    4.2756     0.0000 
   H  75    4.0222     0.5451     0.0000 
   H  76    3.9756     1.4105     0.8769     0.0000 
   H  77    3.1006     1.7336     1.2400     0.8768     0.0000 
   H  78    3.1095     2.2701     1.7467     1.1258     0.5855     0.0000 
   H  79    5.4971     4.5152     4.9242     5.7350     5.4875     6.0385 
   H  80    6.3641     5.0277     5.4829     6.3274     6.1666     6.7332 
   H  81    6.3024     4.3917     4.8809     5.7471     5.6878     6.2680 
   H  82    2.2562     4.2989     3.8287     3.2989     2.5903     2.1732 
   H  83    3.0053     4.6571     4.1490     3.4951     2.9239     2.4096 
   H  84    3.7307     5.1233     4.5946     3.8594     3.4127     2.8536 
   H  85    6.6392     4.4629     4.9721     5.8464     5.8503     6.4345 
   H  86    7.5154     5.1892     5.7145     6.5913     6.6528     7.2383 
   H  87    7.5984     4.7930     5.3342     6.2029     6.3735     6.9557 
   H  88    6.4108     2.3531     2.8452     3.5771     4.0788     4.5887 
   H  89    6.9296     2.6923     3.0918     3.6730     4.3201     4.7655 
   H  90    6.2752     1.9999     2.3210     2.8261     3.5200     3.9346 
   H  91    4.5444     6.6334     6.1119     5.3945     4.9077     4.3655 
   H  92    4.7836     7.2558     6.7453     6.0612     5.5226     5.0013 
   H  93    4.4504     5.8024     5.2654     4.4887     4.1186     3.5452 
   H  94    5.1393     6.5705     6.0306     5.2366     4.9001     4.3231 
   H  95    5.4189     7.1050     6.5679     5.7867     5.4173     4.8462 
   H  96    4.4344     7.9296     7.4845     6.9717     6.2539     5.8467 
   H  97    3.9651     7.7247     7.3118     6.8755     6.1050     5.7533 
   H  98    1.4873     5.7586     5.5090     5.4298     4.5530     4.4943 
   H  99    5.7225     8.2289     7.7130     7.0075     6.4979     5.9665 
   H 100    5.3490     8.2331     7.7371     7.0914     6.5020     6.0061 
   H 101    3.6769     3.2597     2.7152     1.9009     1.7055     1.1334 
   H 102    4.4681     3.9057     3.3653     2.4969     2.5098     1.9681 
   H 103    4.2041     4.4988     3.9540     3.1265     2.9168     2.3324 
   H 104    4.6317     8.7006     8.3322     7.9845     7.1698     6.8803 
   H 105    3.0001     7.1637     6.9726     6.9753     6.1006     6.0837 
   H 106    5.4229     6.8195     6.2781     5.4744     5.1603     4.5809 
   H 107    6.0235     6.8928     6.3478     5.5010     5.3237     4.7384 
   H 108    6.6590     7.7612     7.2161     6.3732     6.1733     5.5878 
   H 109    2.3262     2.3376     1.9203     1.6656     0.7910     0.8563 
   H 110    2.7837     2.8162     2.3079     1.7110     1.0850     0.5872 
   H 111    2.1800     3.5258     3.0575     2.5596     1.8210     1.4389 
   H 112    5.2010     9.4615     9.1635     8.9505     8.0927     7.8989 
   H 113    4.5587     8.7890     8.5729     8.5154     7.6387     7.5627 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81    1.2400     0.8768     0.0000 
   H  82    7.1260     7.9373     7.6662     0.0000 
   H  83    7.7952     8.5903     8.2772     0.7548     0.0000 
   H  84    8.4769     9.2590     8.9150     1.4879     0.7338     0.0000 
   H  85    1.6759     1.2080     0.4368     7.9209     8.5115     9.1332 
   H  86    2.3865     1.6758     1.2410     8.7795     9.3590     9.9702 
   H  87    2.9157     2.3694     1.6758     8.6537     9.1841     9.7566 
   H  88    4.3927     4.4910     3.6381     6.6520     6.9942     7.4223 
   H  89    5.2694     5.3517     4.4910     6.9080     7.1652     7.5194 
   H  90    5.3517     5.5724     4.7519     6.0944     6.3211     6.6567 
   H  91    9.7195    10.5352    10.2591     2.5987     2.0096     1.5385 
   H  92   10.1186    10.9525    10.7248     3.0771     2.5988     2.2392 
   H  93    9.2508    10.0297     9.6752     2.2385     1.4945     0.7760 
   H  94   10.0358    10.8183    10.4671     2.9798     2.2553     1.5594 
   H  95   10.4605    11.2567    10.9323     3.3503     2.6665     2.0237 
   H  96    9.9243    10.7945    10.7276     3.6752     3.5969     3.6265 
   H  97    9.4077    10.2825    10.2635     3.5969     3.6753     3.8506 
   H  98    6.4045     7.2808     7.3620     3.0934     3.7364     4.3763 
   H  99   11.0994    11.9372    11.7179     4.0729     3.5771     3.1540 
   H 100   10.8085    11.6613    11.4970     3.9657     3.5985     3.3240 
   H 101    7.1699     7.8664     7.3928     1.9781     1.8311     2.0166 
   H 102    7.9969     8.6713     8.1630     2.5301     2.1282     1.9950 
   H 103    8.3143     9.0388     8.5971     2.0392     1.4537     1.1478 
   H 104    9.8191    10.6942    10.7826     4.7843     4.9642     5.1971 
   H 105    6.9618     7.8113     8.0612     4.6777     5.2798     5.8749 
   H 106   10.3192    11.0996    10.7431     3.2675     2.5423     1.8423 
   H 107   10.6609    11.4091    10.9935     3.7927     3.0389     2.3051 
   H 108   11.4608    12.2224    11.8269     4.4802     3.7399     3.0168 
   H 109    5.4610     6.2091     5.8309     1.9994     2.4852     3.0878 
   H 110    6.3233     7.0570     6.6454     1.5893     1.8418     2.3381 
   H 111    6.5283     7.3160     6.9979     0.7731     1.2795     1.9496 
   H 112    9.8191    10.6738    10.8952     5.9575     6.2800     6.6228 
   H 113    8.5017     9.3315     9.6381     5.9147     6.4082     6.9020 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.8768     0.0000 
   H  87    1.2399     0.8768     0.0000 
   H  88    3.4703     3.8776     3.1842     0.0000 
   H  89    4.2985     4.6335     3.8776     0.8768     0.0000 
   H  90    4.6335     5.0989     4.4232     1.2400     0.8768     0.0000 
   H  91   10.5049    11.3575    11.1932     8.9487     9.0576     8.1953 
   H  92   10.9902    11.8521    11.7292     9.5897     9.7329     8.8770 
   H  93    9.8863    10.7180    10.4846     8.0657     8.1100     7.2385 
   H  94   10.6781    11.5091    11.2703     8.8121     8.8250     7.9502 
   H  95   11.1551    11.9936    11.7765     9.3638     9.3906     8.5167 
   H  96   11.0522    11.9290    11.9540    10.2731    10.5735     9.7678 
   H  97   10.6041    11.4800    11.5515    10.0433    10.4009     9.6227 
   H  98    7.7359     8.5996     8.7852     7.8519     8.3990     7.7585 
   H  99   11.9851    12.8475    12.7243    10.5542    10.6727     9.8107 
   H 100   11.7860    12.6567    12.5866    10.5806    10.7632     9.9160 
   H 101    7.5492     8.3415     8.0244     5.4762     5.5195     4.6513 
   H 102    8.2963     9.0658     8.6987     5.9841     5.9122     5.0355 
   H 103    8.7668     9.5681     9.2626     6.6892     6.6827     5.8076 
   H 104   11.1530    12.0190    12.1817    10.9634    11.3928    10.6531 
   H 105    8.4700     9.2957     9.6131     9.1089     9.7283     9.1504 
   H 106   10.9510    11.7796    11.5329     9.0463     9.0417     8.1658 
   H 107   11.1713    11.9763    11.6686     9.0212     8.9316     8.0562 
   H 108   12.0136    12.8251    12.5303     9.8979     9.8060     8.9310 
   H 109    6.0454     6.8844     6.6992     4.6812     5.0062     4.2396 
   H 110    6.8385     7.6617     7.4228     5.1531     5.3494     4.5212 
   H 111    7.2346     8.0847     7.9275     5.8789     6.1409     5.3337 
   H 112   11.2961    12.1340    12.4116    11.6034    12.1292    11.4562 
   H 113   10.0549    10.8635    11.2191    10.7658    11.3763    10.7827 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.7549     0.0000 
   H  93    1.1129     1.8675     0.0000 
   H  94    0.9959     1.6155     0.7920     0.0000 
   H  95    0.9401     1.3003     1.3026     0.5779     0.0000 
   H  96    2.5988     2.0096     3.5985     3.5772     3.3099     0.0000 
   H  97    3.0772     2.5988     3.9657     4.0730     3.8820     0.7548 
   H  98    4.7209     4.7242     4.9706     5.5223     5.6577     3.7563 
   H  99    1.6154     0.9959     2.6481     2.1433     1.6202     2.2553 
   H 100    1.8675     1.1129     2.9792     2.6482     2.2094     1.4945 
   H 101    3.5517     4.2537     2.5956     3.3361     3.8889     5.4280 
   H 102    3.4126     4.1591     2.3328     2.9598     3.5366     5.6092 
   H 103    2.5364     3.2823     1.4676     2.1428     2.7122     4.7742 
   H 104    4.4319     3.9027     5.3349     5.4259     5.2008     1.9049 
   H 105    5.9803     5.8273     6.4014     6.8687     6.9164     4.3900 
   H 106    1.1717     1.6978     1.0700     0.2877     0.4701     3.6955 
   H 107    2.0358     2.5672     1.5768     1.0527     1.2840     4.5704 
   H 108    2.3178     2.6234     2.2454     1.5203     1.3862     4.6022 
   H 109    4.4941     5.0463     3.8444     4.6364     5.1101     5.5930 
   H 110    3.8232     4.4399     3.0631     3.8514     4.3540     5.2607 
   H 111    3.2736     3.8078     2.7249     3.5076     3.9423     4.4346 
   H 112    6.0240     5.5378     6.8565     7.0196     6.8294     3.5575 
   H 113    6.6635     6.3318     7.3014     7.6291     7.5567     4.5310 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    3.1175     0.0000 
   H  99    2.9798     5.5304     0.0000 
   H 100    2.2385     4.9831     0.7920     0.0000 
   H 101    5.4794     4.8765     5.1660     5.3257     0.0000 
   H 102    5.7737     5.5747     4.9809     5.2679     0.8767     0.0000 
   H 103    4.9838     5.1306     4.1127     4.3912     1.2400     0.8768 
   H 104    1.3694     3.4219     4.1131     3.3250     6.7276     7.0847 
   H 105    3.6438     1.6152     6.4847     5.8182     6.4914     7.1805 
   H 106    4.2274     5.7836     2.0903     2.6652     3.5739     3.1521 
   H 107    5.1028     6.5192     2.8377     3.4841     3.6444     3.0373 
   H 108    5.2217     7.0088     2.5686     3.3167     4.5069     3.9140 
   H 109    5.3948     3.7660     6.0379     5.9644     1.8195     2.6954 
   H 110    5.1777     4.0873     5.4132     5.4309     0.9784     1.8511 
   H 111    4.3159     3.3328     4.8007     4.7284     1.5441     2.2916 
   H 112    2.9510     3.7554     5.7719     4.9828     7.9356     8.4033 
   H 113    3.8010     3.0858     6.7798     6.0251     7.8359     8.4441 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    6.3185     0.0000 
   H 105    6.7033     3.2971     0.0000 
   H 106    2.3618     5.5676     7.1098     0.0000 
   H 107    2.4091     6.4444     7.9010     0.8768     0.0000 
   H 108    3.2678     6.5067     8.2980     1.2400     0.8768     0.0000 
   H 109    2.8647     6.4173     5.3243     4.9122     5.2021     6.0141 
   H 110    1.9925     6.3240     5.6955     4.1191     4.3546     5.1817 
   H 111    2.0760     5.4480     4.9479     3.7916     4.1942     4.9541 
   H 112    7.6996     1.6597     2.8681     7.1783     8.0533     8.1530 
   H 113    7.8616     2.8681     1.6596     7.8338     8.6817     8.9341 

              H 109      H 110      H 111      H 112      H 113
              -------------------------------------------------------
   H 109    0.0000 
   H 110    0.8768     0.0000 
   H 111    1.2400     0.8768     0.0000 
   H 112    7.3074     7.3860     6.5202     0.0000 
   H 113    6.8511     7.1239     6.3163     1.6596     0.0000 



ATOMIC CHARGES
   F   1   -0.2056246751
   F   2   -0.2056246751
   O   3   -0.4570335991
   O   4   -0.3732779865
   O   5   -0.4658023160
   O   6   -0.2473763043
   O   7   -0.4947347525
   O   8   -0.2511546480
   O   9   -0.4670462906
   O  10   -0.2494218271
   N  11   -0.2939137079
   N  12   -0.3252329522
   N  13   -0.2973650694
   N  14   -0.3565163028
   C  15    0.0368904599
   C  16    0.0347664195
   C  17    0.0771687543
   C  18    0.0453249847
   C  19    0.2194957007
   C  20   -0.0271526478
   C  21    0.1542355689
   C  22   -0.0162300761
   C  23    0.0004556638
   C  24   -0.0417845302
   C  25    0.0371702987
   C  26   -0.0755020280
   C  27    0.0174523554
   C  28   -0.0733021063
   C  29    0.3446079013
   C  30   -0.0480770198
   C  31    0.0011299712
   C  32    0.0016941919
   C  33   -0.0643230076
   C  34    0.0172384988
   C  35    0.1264544513
   C  36    0.1360724818
   C  37    0.3043356912
   C  38   -0.0234859989
   C  39    0.0430273296
   C  40   -0.0260979301
   C  41    0.3234600925
   C  42    0.0332424785
   C  43    0.0817545659
   C  44    0.0021230089
   C  45   -0.0395553434
   C  46   -0.0037287228
   C  47    0.0351990596
   C  48    0.0263537111
   C  49    0.0074894292
   C  50    0.0043684790
   C  51    0.0788010392
   C  52    0.0470029485
   C  53    0.2501166273
   C  54   -0.0522751205
   C  55   -0.0377834598
   C  56   -0.0008594661
   C  57    0.0816957785
   C  58   -0.0610657830
   C  59   -0.0597837445
   H  60    0.0481603618
   H  61    0.0544116488
   H  62    0.0287182676
   H  63    0.0287182676
   H  64    0.0778816533
   H  65    0.0426977136
   H  66    0.0426977136
   H  67    0.0272606740
   H  68    0.0272606740
   H  69    0.0576599776
   H  70    0.0469897867
   H  71    0.0469897867
   H  72    0.0581850879
   H  73    0.0625311383
   H  74    0.2110771411
   H  75    0.0427765291
   H  76    0.0427765291
   H  77    0.0427765291
   H  78    0.0672803451
   H  79    0.0230057267
   H  80    0.0230057267
   H  81    0.0230057267
   H  82    0.0285789258
   H  83    0.0285789258
   H  84    0.0313706280
   H  85    0.0341585674
   H  86    0.0341585674
   H  87    0.0341585674
   H  88    0.0660886251
   H  89    0.0660886251
   H  90    0.0660886251
   H  91    0.0429309176
   H  92    0.0429309176
   H  93    0.0273214662
   H  94    0.0273214662
   H  95    0.0370751717
   H  96    0.0476392105
   H  97    0.0476392105
   H  98    0.1656367074
   H  99    0.0431160528
   H 100    0.0431160528
   H 101    0.0659933267
   H 102    0.0659933267
   H 103    0.0659933267
   H 104    0.0624176835
   H 105    0.0638211409
   H 106    0.0286860046
   H 107    0.0286860046
   H 108    0.0286860046
   H 109    0.0660878640
   H 110    0.0660878640
   H 111    0.0660878640
   H 112    0.0617775425
   H 113    0.0618219613


BOND ANGLES
  21    3   37   C3   O3   C2    179.974
  19    4   74   C3   O3   HO    150.010
  29    5   43   C2   O3   C3    120.003
  35    7   51  Car   O3   C3    119.992
  41    9   57   C2   O3   C3    119.997
  16   11   23   C3   N3   C3    120.008
  16   11   27   C3   N3   C3    119.996
  23   11   27   C3   N3   C3    119.996
  17   12   25   C3  Npl  Car    120.004
  17   12   31   C3  Npl   C3    150.003
  25   12   31  Car  Npl   C3     89.993
  44   13   48   C3   N3   C3    134.999
  44   13   49   C3   N3   C3     64.721
  48   13   49   C3   N3   C3    160.280
  39   14   52  Car  Nar  Car    108.101
  39   14   98  Car  Nar   HC    165.945
  52   14   98  Car  Nar   HC     85.954
  16   15   17   C3   C3   C3    119.991
  16   15   20   C3   C3   C3    117.607
  16   15   22   C3   C3  Car    150.005
  17   15   20   C3   C3   C3    122.402
  17   15   22   C3   C3  Car     90.004
  20   15   22   C3   C3  Car     32.398
  11   16   15   N3   C3   C3    119.991
  11   16   18   N3   C3   C3    120.002
  11   16   60   N3   C3   HC     59.994
  15   16   18   C3   C3   C3    120.006
  15   16   60   C3   C3   HC     59.997
  18   16   60   C3   C3   HC    179.974
  12   17   15  Npl   C3   C3    119.995
  12   17   19  Npl   C3   C3    120.004
  12   17   61  Npl   C3   HC     60.000
  15   17   19   C3   C3   C3    120.000
  15   17   61   C3   C3   HC    179.974
  19   17   61   C3   C3   HC     60.004
  16   18   21   C3   C3   C3    120.002
  16   18   24   C3   C3   C3    179.974
  16   18   26   C3   C3   C2    120.002
  21   18   24   C3   C3   C3     59.998
  21   18   26   C3   C3   C2    119.996
  24   18   26   C3   C3   C2     59.998
   4   19   17   O3   C3   C3     89.993
   4   19   21   O3   C3   C3    150.003
   4   19   29   O3   C3   C2     60.000
  17   19   21   C3   C3   C3    120.004
  17   19   29   C3   C3   C2    149.993
  21   19   29   C3   C3   C2     90.002
  15   20   23   C3   C3   C3     86.256
  15   20   62   C3   C3   HC     91.247
  15   20   63   C3   C3   HC    177.502
  23   20   62   C3   C3   HC    177.503
  23   20   63   C3   C3   HC     91.246
  62   20   63   HC   C3   HC     91.251
   3   21   18   O3   C3   C3    120.004
   3   21   19   O3   C3   C3    120.001
   3   21   64   O3   C3   HC     59.999
  18   21   19   C3   C3   C3    119.995
  18   21   64   C3   C3   HC    179.974
  19   21   64   C3   C3   HC     60.001
  15   22   25   C3  Car  Car     89.996
  15   22   30   C3  Car  Car    150.001
  25   22   30  Car  Car  Car    120.002
  11   23   20   N3   C3   C3     96.138
  11   23   65   N3   C3   HC    175.911
  11   23   66   N3   C3   HC     87.959
  20   23   65   C3   C3   HC     87.950
  20   23   66   C3   C3   HC    175.903
  65   23   66   HC   C3   HC     87.952
  18   24   33   C3   C3   C3    120.001
  18   24   67   C3   C3   HC    160.001
  18   24   68   C3   C3   HC     79.999
  33   24   67   C3   C3   HC     79.998
  33   24   68   C3   C3   HC    160.000
  67   24   68   HC   C3   HC     80.002
  12   25   22  Npl  Car  Car    120.000
  12   25   32  Npl  Car  Car    120.004
  22   25   32  Car  Car  Car    119.995
  18   26   28   C3   C2   C2    119.995
  18   26   69   C3   C2   HC    119.998
  28   26   69   C2   C2   HC    120.007
  11   27   28   N3   C3   C2    119.996
  11   27   70   N3   C3   HC     79.997
  11   27   71   N3   C3   HC    159.995
  28   27   70   C2   C3   HC    160.007
  28   27   71   C2   C3   HC     80.009
  70   27   71   HC   C3   HC     79.998
  26   28   27   C2   C2   C3    120.009
  26   28   72   C2   C2   HC    119.995
  27   28   72   C3   C2   HC    119.996
   5   29    6   O3   C2   O2     59.997
   5   29   19   O3   C2   C3    120.003
   6   29   19   O2   C2   C3    179.974
  22   30   34  Car  Car  Car    120.006
  22   30   73  Car  Car   HC    119.997
  34   30   73  Car  Car   HC    119.996
  12   31   75  Npl   C3   HC     89.996
  12   31   76  Npl   C3   HC    179.974
  12   31   77  Npl   C3   HC     90.001
  75   31   76   HC   C3   HC     90.000
  75   31   77   HC   C3   HC    179.974
  76   31   77   HC   C3   HC     90.003
  25   32   35  Car  Car  Car    120.004
  25   32   78  Car  Car   HC    120.000
  35   32   78  Car  Car   HC    119.995
  24   33   79   C3   C3   HC     90.008
  24   33   80   C3   C3   HC    179.974
  24   33   81   C3   C3   HC     90.005
  79   33   80   HC   C3   HC     89.993
  79   33   81   HC   C3   HC    179.974
  80   33   81   HC   C3   HC     89.994
  30   34   35  Car  Car  Car    119.991
  30   34   36  Car  Car   C3    120.005
  35   34   36  Car  Car   C3    120.004
   7   35   32   O3  Car  Car    120.007
   7   35   34   O3  Car  Car    119.993
  32   35   34  Car  Car  Car    120.000
  34   36   38  Car   C3   C3     89.998
  34   36   39  Car   C3  Car    135.001
  34   36   41  Car   C3   C2     45.001
  38   36   39   C3   C3  Car    135.001
  38   36   41   C3   C3   C2    134.999
  39   36   41  Car   C3   C2     90.000
   3   37    8   O3   C2   O2    119.997
   3   37   42   O3   C2   C3    120.001
   8   37   42   O2   C2   C3    120.002
  36   38   40   C3   C3   C3    134.999
  36   38   82   C3   C3   HC     74.997
  36   38   83   C3   C3   HC    150.001
  40   38   82   C3   C3   HC    150.004
  40   38   83   C3   C3   HC     75.000
  82   38   83   HC   C3   HC     75.004
  14   39   36  Nar  Car   C3    117.147
  14   39   46  Nar  Car  Car    107.852
  36   39   46   C3  Car  Car    135.001
  38   40   44   C3   C3   C3    134.996
  38   40   45   C3   C3   C3    160.277
  38   40   84   C3   C3   HC     80.136
  44   40   45   C3   C3   C3     64.727
  44   40   84   C3   C3   HC    144.868
  45   40   84   C3   C3   HC     80.141
   9   41   10   O3   C2   O2     80.003
   9   41   36   O3   C2   C3    120.002
  10   41   36   O2   C2   C3    159.995
  37   42   85   C2   C3   HC     90.002
  37   42   86   C2   C3   HC    179.974
  37   42   87   C2   C3   HC     90.005
  85   42   86   HC   C3   HC     89.999
  85   42   87   HC   C3   HC    179.974
  86   42   87   HC   C3   HC     89.994
   5   43   88   O3   C3   HC     89.991
   5   43   89   O3   C3   HC    179.974
   5   43   90   O3   C3   HC     89.996
  88   43   89   HC   C3   HC     90.007
  88   43   90   HC   C3   HC    179.974
  89   43   90   HC   C3   HC     90.006
  13   44   40   N3   C3   C3    135.004
  13   44   91   N3   C3   HC    150.004
  13   44   92   N3   C3   HC     75.000
  40   44   91   C3   C3   HC     74.992
  40   44   92   C3   C3   HC    149.996
  91   44   92   HC   C3   HC     75.004
  40   45   47   C3   C3   C3    121.852
  40   45   93   C3   C3   HC     79.375
  40   45   94   C3   C3   HC    158.767
  47   45   93   C3   C3   HC    158.772
  47   45   94   C3   C3   HC     79.381
  93   45   94   HC   C3   HC     79.391
  39   46   48  Car  Car   C3    135.002
  39   46   50  Car  Car  Car    107.856
  48   46   50   C3  Car  Car    117.142
  45   47   49   C3   C3   C3    121.848
  45   47   53   C3   C3   C3    119.074
  45   47   95   C3   C3   HC     59.533
  49   47   53   C3   C3   C3    119.078
  49   47   95   C3   C3   HC    178.619
  53   47   95   C3   C3   HC     59.541
  13   48   46   N3   C3  Car    134.998
  13   48   96   N3   C3   HC     75.005
  13   48   97   N3   C3   HC    150.001
  46   48   96  Car   C3   HC    149.997
  46   48   97  Car   C3   HC     75.001
  96   48   97   HC   C3   HC     74.996
  13   49   47   N3   C3   C3    121.857
  13   49   99   N3   C3   HC    158.761
  13   49  100   N3   C3   HC     79.373
  47   49   99   C3   C3   HC     79.382
  47   49  100   C3   C3   HC    158.771
  99   49  100   HC   C3   HC     79.389
  46   50   52  Car  Car  Car    108.096
  46   50   54  Car  Car  Car    131.023
  52   50   54  Car  Car  Car    120.881
   7   51  101   O3   C3   HC     90.004
   7   51  102   O3   C3   HC    179.974
   7   51  103   O3   C3   HC     89.994
 101   51  102   HC   C3   HC     90.000
 101   51  103   HC   C3   HC    179.974
 102   51  103   HC   C3   HC     90.002
  14   52   50  Nar  Car  Car    108.095
  14   52   55  Nar  Car  Car    131.017
  50   52   55  Car  Car  Car    120.888
   1   53    2    F   C3    F     90.000
   1   53   47    F   C3   C3    179.974
   1   53   56    F   C3   C3     90.004
   2   53   47    F   C3   C3     89.996
   2   53   56    F   C3   C3    179.974
  47   53   56   C3   C3   C3     90.000
  50   54   58  Car  Car  Car    119.556
  50   54  104  Car  Car   HC    120.220
  58   54  104  Car  Car   HC    120.224
  52   55   59  Car  Car  Car    119.552
  52   55  105  Car  Car   HC    120.219
  59   55  105  Car  Car   HC    120.229
  53   56  106   C3   C3   HC     90.001
  53   56  107   C3   C3   HC    179.974
  53   56  108   C3   C3   HC     89.998
 106   56  107   HC   C3   HC     90.007
 106   56  108   HC   C3   HC    179.974
 107   56  108   HC   C3   HC     89.994
   9   57  109   O3   C3   HC     89.995
   9   57  110   O3   C3   HC    179.974
   9   57  111   O3   C3   HC     89.996
 109   57  110   HC   C3   HC     90.009
 109   57  111   HC   C3   HC    179.974
 110   57  111   HC   C3   HC     90.000
  54   58   59  Car  Car  Car    119.561
  54   58  112  Car  Car   HC    120.219
  59   58  112  Car  Car   HC    120.221
  55   59   58  Car  Car  Car    119.562
  55   59  113  Car  Car   HC    120.213
  58   59  113  Car  Car   HC    120.224


TORSION ANGLES
  18   21    3   37      0.026
  19   21    3   37    179.974
  64   21    3   37    179.974
  21    3   37    8    179.974
  21    3   37   42      0.026
  17   19    4   74      0.026
  21   19    4   74    179.974
  29   19    4   74    179.974
  43    5   29    6      0.026
  43    5   29   19    179.974
  29    5   43   88      0.026
  29    5   43   89      0.026
  29    5   43   90    179.974
  51    7   35   32      0.026
  51    7   35   34    179.974
  35    7   51  101      0.026
  35    7   51  102    179.974
  35    7   51  103    179.974
  57    9   41   10    179.974
  57    9   41   36      0.026
  41    9   57  109    179.974
  41    9   57  110      0.026
  41    9   57  111      0.026
  23   11   16   15      0.026
  23   11   16   18    179.974
  23   11   16   60      0.026
  27   11   16   15    179.974
  27   11   16   18      0.026
  27   11   16   60    179.974
  16   11   23   20      0.026
  16   11   23   65    179.974
  16   11   23   66    179.974
  27   11   23   20    179.974
  27   11   23   65      0.026
  27   11   23   66      0.026
  16   11   27   28      0.026
  16   11   27   70    179.974
  16   11   27   71    179.974
  23   11   27   28    179.974
  23   11   27   70      0.026
  23   11   27   71      0.026
  25   12   17   15      0.026
  25   12   17   19    179.974
  25   12   17   61    179.974
  31   12   17   15    179.974
  31   12   17   19      0.026
  31   12   17   61      0.026
  17   12   25   22      0.026
  17   12   25   32    179.974
  31   12   25   22    179.974
  31   12   25   32      0.026
  17   12   31   75      0.026
  17   12   31   76      0.026
  17   12   31   77    179.974
  25   12   31   75    179.974
  25   12   31   76    179.974
  25   12   31   77      0.026
  48   13   44   40      0.026
  48   13   44   91    179.974
  48   13   44   92    179.974
  49   13   44   40    179.974
  49   13   44   91      0.026
  49   13   44   92      0.026
  44   13   48   46      0.026
  44   13   48   96    179.974
  44   13   48   97    179.974
  49   13   48   46    179.974
  49   13   48   96      0.026
  49   13   48   97      0.026
  44   13   49   47      0.026
  44   13   49   99    179.974
  44   13   49  100    179.974
  48   13   49   47    179.974
  48   13   49   99      0.026
  48   13   49  100      0.026
  52   14   39   36    179.974
  52   14   39   46      0.026
  98   14   39   36      0.026
  98   14   39   46    179.974
  39   14   52   50      0.026
  39   14   52   55    179.974
  98   14   52   50    179.974
  98   14   52   55      0.026
  17   15   16   11    179.974
  17   15   16   18      0.026
  17   15   16   60    179.974
  20   15   16   11      0.026
  20   15   16   18    179.974
  20   15   16   60      0.026
  22   15   16   11      0.026
  22   15   16   18    179.974
  22   15   16   60      0.026
  16   15   17   12    179.974
  16   15   17   19      0.026
  16   15   17   61    179.974
  20   15   17   12      0.026
  20   15   17   19    179.974
  20   15   17   61      0.026
  22   15   17   12      0.026
  22   15   17   19    179.974
  22   15   17   61      0.026
  16   15   20   23      0.026
  16   15   20   62    179.974
  16   15   20   63      0.026
  17   15   20   23    179.974
  17   15   20   62      0.026
  17   15   20   63    179.974
  22   15   20   23    179.974
  22   15   20   62      0.026
  22   15   20   63    179.974
  16   15   22   25    179.974
  16   15   22   30      0.026
  17   15   22   25      0.026
  17   15   22   30    179.974
  20   15   22   25    179.974
  20   15   22   30      0.026
  11   16   18   21    179.974
  11   16   18   24      0.026
  11   16   18   26      0.026
  15   16   18   21      0.026
  15   16   18   24    179.974
  15   16   18   26    179.974
  60   16   18   21    179.974
  60   16   18   24      0.026
  60   16   18   26      0.026
  12   17   19    4      0.026
  12   17   19   21    179.974
  12   17   19   29      0.026
  15   17   19    4    179.974
  15   17   19   21      0.026
  15   17   19   29    179.974
  61   17   19    4      0.026
  61   17   19   21    179.974
  61   17   19   29      0.026
  16   18   21    3    179.974
  16   18   21   19      0.026
  16   18   21   64      0.026
  24   18   21    3      0.026
  24   18   21   19    179.974
  24   18   21   64    179.974
  26   18   21    3      0.026
  26   18   21   19    179.974
  26   18   21   64    179.974
  16   18   24   33      0.026
  16   18   24   67    179.974
  16   18   24   68    179.974
  21   18   24   33    179.974
  21   18   24   67      0.026
  21   18   24   68      0.026
  26   18   24   33      0.026
  26   18   24   67    179.974
  26   18   24   68    179.974
  16   18   26   28      0.026
  16   18   26   69    179.974
  21   18   26   28    179.974
  21   18   26   69      0.026
  24   18   26   28    179.974
  24   18   26   69      0.026
   4   19   21    3      0.026
   4   19   21   18    179.974
   4   19   21   64      0.026
  17   19   21    3    179.974
  17   19   21   18      0.026
  17   19   21   64    179.974
  29   19   21    3      0.026
  29   19   21   18    179.974
  29   19   21   64      0.026
   4   19   29    5      0.026
   4   19   29    6      0.026
  17   19   29    5      0.026
  17   19   29    6      0.026
  21   19   29    5    179.974
  21   19   29    6    179.974
  15   20   23   11      0.026
  15   20   23   65    179.974
  15   20   23   66    179.974
  62   20   23   11      0.026
  62   20   23   65    179.974
  62   20   23   66    179.974
  63   20   23   11    179.974
  63   20   23   65      0.026
  63   20   23   66      0.026
  15   22   25   12      0.026
  15   22   25   32    179.974
  30   22   25   12    179.974
  30   22   25   32      0.026
  15   22   30   34    179.974
  15   22   30   73      0.026
  25   22   30   34      0.026
  25   22   30   73    179.974
  18   24   33   79      0.026
  18   24   33   80    179.974
  18   24   33   81    179.974
  67   24   33   79    179.974
  67   24   33   80      0.026
  67   24   33   81      0.026
  68   24   33   79    179.974
  68   24   33   80      0.026
  68   24   33   81      0.026
  12   25   32   35    179.974
  12   25   32   78      0.026
  22   25   32   35      0.026
  22   25   32   78    179.974
  18   26   28   27      0.026
  18   26   28   72    179.974
  69   26   28   27    179.974
  69   26   28   72      0.026
  11   27   28   26      0.026
  11   27   28   72    179.974
  70   27   28   26    179.974
  70   27   28   72      0.026
  71   27   28   26    179.974
  71   27   28   72      0.026
  22   30   34   35      0.026
  22   30   34   36    179.974
  73   30   34   35    179.974
  73   30   34   36      0.026
  25   32   35    7    179.974
  25   32   35   34      0.026
  78   32   35    7      0.026
  78   32   35   34    179.974
  30   34   35    7    179.974
  30   34   35   32      0.026
  36   34   35    7      0.026
  36   34   35   32    179.974
  30   34   36   38    179.974
  30   34   36   39      0.026
  30   34   36   41      0.026
  35   34   36   38      0.026
  35   34   36   39    179.974
  35   34   36   41    179.974
  34   36   38   40    179.974
  34   36   38   82      0.026
  34   36   38   83      0.026
  39   36   38   40      0.026
  39   36   38   82    179.974
  39   36   38   83    179.974
  41   36   38   40    179.974
  41   36   38   82      0.026
  41   36   38   83      0.026
  34   36   39   14      0.026
  34   36   39   46    179.974
  38   36   39   14    179.974
  38   36   39   46      0.026
  41   36   39   14      0.026
  41   36   39   46    179.974
  34   36   41    9      0.026
  34   36   41   10    179.974
  38   36   41    9      0.026
  38   36   41   10    179.974
  39   36   41    9    179.974
  39   36   41   10      0.026
   3   37   42   85      0.026
   3   37   42   86    179.974
   3   37   42   87    179.974
   8   37   42   85    179.974
   8   37   42   86      0.026
   8   37   42   87      0.026
  36   38   40   44      0.026
  36   38   40   45    179.974
  36   38   40   84    179.974
  82   38   40   44    179.974
  82   38   40   45      0.026
  82   38   40   84      0.026
  83   38   40   44    179.974
  83   38   40   45      0.026
  83   38   40   84      0.026
  14   39   46   48    179.974
  14   39   46   50      0.026
  36   39   46   48      0.026
  36   39   46   50    179.974
  38   40   44   13      0.026
  38   40   44   91    179.974
  38   40   44   92    179.974
  45   40   44   13    179.974
  45   40   44   91      0.026
  45   40   44   92      0.026
  84   40   44   13    179.974
  84   40   44   91      0.026
  84   40   44   92      0.026
  38   40   45   47    179.974
  38   40   45   93      0.026
  38   40   45   94      0.026
  44   40   45   47      0.026
  44   40   45   93    179.974
  44   40   45   94    179.974
  84   40   45   47    179.974
  84   40   45   93      0.026
  84   40   45   94      0.026
  40   45   47   49      0.026
  40   45   47   53    179.974
  40   45   47   95    179.974
  93   45   47   49    179.974
  93   45   47   53      0.026
  93   45   47   95      0.026
  94   45   47   49    179.974
  94   45   47   53      0.026
  94   45   47   95      0.026
  39   46   48   13      0.026
  39   46   48   96    179.974
  39   46   48   97    179.974
  50   46   48   13    179.974
  50   46   48   96      0.026
  50   46   48   97      0.026
  39   46   50   52      0.026
  39   46   50   54    179.974
  48   46   50   52    179.974
  48   46   50   54      0.026
  45   47   49   13      0.026
  45   47   49   99    179.974
  45   47   49  100    179.974
  53   47   49   13    179.974
  53   47   49   99      0.026
  53   47   49  100      0.026
  95   47   49   13    179.974
  95   47   49   99      0.026
  95   47   49  100      0.026
  45   47   53    1    179.974
  45   47   53    2    179.974
  45   47   53   56      0.026
  49   47   53    1      0.026
  49   47   53    2      0.026
  49   47   53   56    179.974
  95   47   53    1    179.974
  95   47   53    2    179.974
  95   47   53   56      0.026
  46   50   52   14      0.026
  46   50   52   55    179.974
  54   50   52   14    179.974
  54   50   52   55      0.026
  46   50   54   58    179.974
  46   50   54  104      0.026
  52   50   54   58      0.026
  52   50   54  104    179.974
  14   52   55   59    179.974
  14   52   55  105      0.026
  50   52   55   59      0.026
  50   52   55  105    179.974
   1   53   56  106    179.974
   1   53   56  107      0.026
   1   53   56  108      0.026
   2   53   56  106      0.026
   2   53   56  107    179.974
   2   53   56  108    179.974
  47   53   56  106      0.026
  47   53   56  107    179.974
  47   53   56  108    179.974
  50   54   58   59      0.026
  50   54   58  112    179.974
 104   54   58   59    179.974
 104   54   58  112      0.026
  52   55   59   58      0.026
  52   55   59  113    179.974
 105   55   59   58    179.974
 105   55   59  113      0.026
  54   58   59   55      0.026
  54   58   59  113    179.974
 112   58   59   55    179.974
 112   58   59  113      0.026


CHIRAL ATOMS
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026
 112   58   59  113      0.026