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(2,3,4,5,6-pentafluorophenyl) 6-(tert-butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
(2,3,4,5,6-pentafluorophenyl) 6-(tert-butoxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate ID: AN-35597
CAS:86060-98-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(OC(=O)C(NC(=O)OCC2c3c(c4c2cccc4)cccc3)CCCCNC(=O)OC(C)(C)C)c(F)c(F)c(F)c1F	3711574
FORMULA: C32H31F5N2O6
MASS: 634.5904
EXACT MASS: 634.2102278
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    4.0000     2.0000     0.0000 
   F   4    2.0000     4.0000     3.4641     0.0000 
   F   5    3.4641     3.4641     2.0000     2.0000     0.0000 
   O   6    6.2450     4.5826     6.5574     7.8102     7.9372     0.0000 
   O   7    2.0000     2.0000     3.4641     3.4641     4.0000     4.3589 
   O   8    4.5826     7.5499     8.5440     6.0828     7.9372     7.9373 
   O   9    5.1962     4.5826     6.5575     7.0000     7.5499     1.7321 
   O  10    3.6056     1.0000     2.9999     4.5826     4.3589     3.6056 
   O  11    3.0000     6.2450     7.0000     4.3590     6.2450     7.5498 
   N  12    4.5826     3.0000     5.0000     6.0828     6.2450     1.7320 
   N  13    3.4641     6.0000     7.2111     5.2915     6.9282     6.2450 
   C  14    7.9373     6.2450     8.1854     9.5394     9.6437     1.7321 
   C  15    8.2833     6.1874     8.0409     9.7461     9.6440     2.0886 
   C  16    8.7762     7.2317     9.1801    10.4403    10.6125     2.6767 
   C  17    9.5550     7.7329     9.6233    11.1404    11.1697     3.3317 
   C  18    9.2791     7.1511     8.9712    10.7447    10.6131     3.0608 
   C  19    7.0000     5.5678     7.5499     8.6603     8.8882     1.0001 
   C  20    9.0149     7.8394     9.8228    10.7843    11.1314     3.2683 
   C  21    7.8936     5.4640     7.2282     9.2033     8.9257     2.0885 
   C  22    9.9247     7.5136     9.2193    11.2713    10.9677     3.8369 
   C  23   10.5268     8.7737    10.6644    12.1477    12.2075     4.3390 
   C  24    3.4641     3.4641     5.2915     5.2915     6.0000     3.0000 
   C  25    3.6055     2.6458     4.5826     5.1962     5.5677     2.6457 
   C  26    2.6457     3.6055     5.1961     4.5826     5.5677     4.0000 
   C  27    8.6245     5.9061     7.5083     9.7916     9.3205     3.1059 
   C  28   10.0323     8.8689    10.8471    11.8174    12.1719     4.2897 
   C  29    9.6229     6.9478     8.5359    10.8255    10.3596     3.8551 
   C  30   10.7480     9.2990    11.2401    12.4656    12.6807     4.7436 
   C  31    3.0000     4.5826     6.0828     5.0001     6.2450     4.5826 
   C  32    5.2915     4.0000     6.0000     6.9282     7.2111     1.0000 
   C  33    2.6458     5.0001     6.2450     4.5826     6.0828     5.5678 
   C  34    3.0000     1.7321     3.6055     4.3589     4.5826     3.4641 
   C  35    5.0000     8.1854     9.0000     6.2450     8.1853     8.8882 
   C  36    3.6055     6.5575     7.5498     5.1962     7.0000     7.2111 
   C  37    5.5677     8.8882     9.5394     6.5575     8.5440     9.8489 
   C  38    5.8873     8.9512     9.8787     7.2197     9.1426     9.2302 
   C  39    4.1641     7.4750     8.1493     5.2798     7.2396     8.6489 
   C  40    1.7321     1.7320     2.6457     2.6457     2.9999     5.1962 
   C  41    1.0001     2.6457     2.9999     1.7320     2.6457     6.0828 
   C  42    2.6458     1.0000     1.7320     3.0000     2.6457     5.2915 
   C  43    3.0000     1.7320     1.0000     2.6457     1.7320     6.2450 
   C  44    1.7321     3.0000     2.6457     1.0000     1.7320     6.9282 
   C  45    2.6458     2.6457     1.7320     1.7320     1.0000     7.0000 
   H  46    7.5027     5.6628     7.5888     9.0452     9.0809     1.2582 
   H  47    6.5507     5.3984     7.3967     8.2754     8.6245     1.0813 
   H  48    7.3455     6.1177     8.1090     9.0713     9.3908     1.5968 
   H  49    7.2875     4.8545     6.6433     8.5835     8.3179     1.7040 
   H  50    8.6016     7.6398     9.6360    10.4152    10.8585     3.1407 
   H  51   11.0108     9.1209    10.9740    12.5888    12.5727     4.7842 
   H  52   10.5350     8.1303     9.8238    11.8908    11.5823     4.4126 
   H  53    3.7220     4.0761     5.8749     5.6350     6.4872     3.1671 
   H  54    4.0761     3.7221     5.6350     5.8749     6.4872     2.4267 
   H  55    3.8242     2.2146     4.2029     5.2330     5.3763     2.6008 
   H  56    2.3875     2.9898     4.5868     4.2190     5.0467     3.9399 
   H  57    2.0783     3.6167     5.0180     4.0522     5.1817     4.5875 
   H  58   10.2460     9.2670    11.2568    12.0756    12.5175     4.7128 
   H  59    8.5099     5.6219     7.1230     9.5681     8.9838     3.3698 
   H  60   11.3474     9.9182    11.8573    13.0763    13.3005     5.3634 
   H  61   10.0772     7.2812     8.7806    11.2087    10.6493     4.4379 
   H  62    3.4977     5.1957     6.7003     5.4895     6.8164     4.8384 
   H  63    3.4977     4.6339     6.2747     5.4894     6.6108     4.0630 
   H  64    4.8212     2.7431     4.7206     6.1648     6.1257     1.8396 
   H  65    2.0783     4.4225     5.6266     4.0522     5.4854     5.3983 
   H  66    2.3874     5.1440     6.2097     4.2190     5.8507     6.1177 
   H  67    4.0130     6.3328     7.6540     5.8809     7.4715     6.1257 
   H  68    5.1005     8.4775     9.0399     5.9890     7.9824     9.7038 
   H  69    5.9770     9.3512     9.9098     6.8180     8.8161    10.4482 
   H  70    6.0625     9.3221    10.0523     7.1345     9.1131    10.0303 
   H  71    6.1761     9.3450    10.1761     7.3735     9.3313     9.8041 
   H  72    6.4540     9.4481    10.4344     7.8273     9.7405     9.4891 
   H  73    5.6519     8.5842     9.6121     7.1168     8.9929     8.6626 
   H  74    3.8241     7.0314     7.8240     5.1381     7.0495     8.0404 
   H  75    3.6871     7.0699     7.6401     4.6886     6.6611     8.5561 
   H  76    4.5633     7.9423     8.5074     5.4882     7.4763     9.2590 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.5677     0.0000 
   O   9    3.6056     6.2450     0.0000 
   O  10    1.7321     7.2111     3.6056     0.0000 
   O  11    4.3589     1.7320     6.0000     6.0828     0.0000 
   N  12    2.6457     6.9282     1.7321     2.0000     6.2450     0.0000 
   N  13    4.0000     1.7320     4.5826     5.5678     1.7320     5.1962 
   C  14    6.0828     9.1651     3.0000     5.2916     9.0000     3.4641 
   C  15    6.3452     9.9188     3.6779     5.3007     9.6219     3.7046 
   C  16    6.9764     9.6321     3.6779     6.2696     9.6219     4.3965 
   C  17    7.6904    10.6106     4.5663     6.8113    10.5507     5.0580 
   C  18    7.3448    10.7726     4.5663     6.2821    10.5507     4.7031 
   C  19    5.1962     8.1853     2.0000     4.5827     8.0000     2.6458 
   C  20    7.3380     9.3561     3.8195     6.8513     9.5318     4.8897 
   C  21    5.9065    10.0088     3.8195     4.6540     9.5318     3.3569 
   C  22    7.9502    11.6933     5.4539     6.7218    11.3854     5.3516 
   C  23    8.6902    11.3368     5.4539     7.8487    11.3854     6.0704 
   C  24    2.0000     5.1962     1.7321     2.6458     4.5826     1.7320 
   C  25    1.7320     6.0828     2.0000     1.7321     5.2915     1.0000 
   C  26    1.7320     4.3589     2.6458     3.0000     3.6056     2.6457 
   C  27    6.6246    10.9837     4.8370     5.2091    10.4349     4.2002 
   C  28    8.3755    10.1554     4.8370     7.8839    10.4349     5.9289 
   C  29    7.6250    11.7917     5.5701     6.2431    11.3316     5.1368 
   C  30    9.0034    11.1250     5.5701     8.3388    11.3316     6.4549 
   C  31    2.6458     3.4641     3.0000     4.0001     3.0000     3.4641 
   C  32    3.4641     7.0000     1.0001     3.0000     6.5574     1.0000 
   C  33    3.0000     2.6457     4.0000     4.5827     2.0000     4.3589 
   C  34    1.0000     6.2450     3.0000     1.0001     5.1962     1.7320 
   C  35    6.2450     1.0000     7.2111     7.9373     2.0000     7.8102 
   C  36    4.5826     1.0000     5.5678     6.2450     1.0000     6.0828 
   C  37    7.0000     2.0000     8.1853     8.7178     2.6457     8.7178 
   C  38    6.9757     1.4142     7.5142     8.6251     2.9093     8.3023 
   C  39    5.5982     1.4142     7.0382     7.3218     1.2393     7.4210 
   C  40    1.0001     6.0000     4.5827     2.0000     4.5827     3.4641 
   C  41    1.7321     5.5678     5.2916     3.0000     4.0001     4.3589 
   C  42    1.7321     7.0000     5.0001     1.7320     5.5678     3.6056 
   C  43    2.6458     7.5498     6.0000     2.6457     6.0000     4.5826 
   C  44    2.6458     6.2450     6.2450     3.6055     4.5826     5.1962 
   C  45    3.0000     7.2111     6.5575     3.4641     5.5678     5.2915 
   H  46    5.6051     9.0128     2.7741     4.7228     8.7360     2.9634 
   H  47    4.8211     7.5715     1.4332     4.3998     7.4204     2.4059 
   H  48    5.6148     8.1849     2.1943     5.1245     8.1307     3.1512 
   H  49    5.2965     9.5289     3.4169     4.0352     8.9911     2.7776 
   H  50    6.9952     8.7681     3.4168     6.6425     8.9910     4.6513 
   H  51    9.1430    11.9343     5.9928     8.2201    11.9518     6.5062 
   H  52    8.5640    12.2173     5.9928     7.3417    11.9518     5.9578 
   H  53    2.5068     4.8210     1.6279     3.2657     4.3997     2.1829 
   H  54    2.5068     5.6148     1.1266     2.8114     5.1245     1.4156 
   H  55    1.8397     6.6486     2.3716     1.2347     5.7745     0.8743 
   H  56    1.1266     4.8282     2.8114     2.4267     3.8982     2.4059 
   H  57    1.6278     4.0507     3.2657     3.1671     3.1102     3.1512 
   H  58    8.6607    10.0908     5.0756     8.2739    10.4727     6.2941 
   H  59    6.5150    11.1145     5.0757     5.0039    10.4727     4.2317 
   H  60    9.6153    11.6111     6.1613     8.9587    11.8696     7.0734 
   H  61    8.0772    12.3677     6.1613     6.6313    11.8697     5.6472 
   H  62    3.2656     3.1022     3.1670     4.5875     2.9561     3.8917 
   H  63    2.8113     3.8917     2.4267     3.9400     3.5889     3.1022 
   H  64    2.8292     7.4716     2.2901     1.7733     6.7056     0.6200 
   H  65    2.4267     3.1512     3.9399     4.0631     2.1944     4.0506 
   H  66    3.1671     2.4059     4.5875     4.8385     1.4332     4.8281 
   H  67    4.3433     1.8397     4.4186     5.8193     2.2900     5.2330 
   H  68    6.6344     2.0939     8.0769     8.3631     2.2883     8.4905 
   H  69    7.4969     2.6200     8.7923     9.2231     3.1407     9.2900 
   H  70    7.3996     2.0939     8.3386     9.1010     3.0874     8.9822 
   H  71    7.3908     1.9038     8.0950     9.0674     3.1762     8.8313 
   H  72    7.4601     1.9038     7.7612     9.0808     3.4980     8.6515 
   H  73    6.5928     1.0698     6.9403     8.2059     2.7583     7.7867 
   H  74    5.1131     1.0698     6.4219     6.8229     0.8248     6.8393 
   H  75    5.2531     1.9038     7.0009     6.9849     1.0063     7.2388 
   H  76    6.1077     1.9038     7.6551     7.8379     1.7777     8.0085 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    7.5498     0.0000 
   C  15    8.2594     1.0001     0.0000 
   C  16    8.0880     1.0000     1.6181     0.0000 
   C  17    9.0462     1.6180     1.6181     0.9999     0.0000 
   C  18    9.1414     1.6180     1.0000     1.6180     1.0000     0.0000 
   C  19    6.5574     1.0000     1.7821     1.7820     2.5876     2.5876 
   C  20    7.9138     1.8587     2.6437     1.0416     1.7759     2.6082 
   C  21    8.3036     1.8588     1.0416     2.6437     2.6083     1.7760 
   C  22   10.0354     2.6083     1.7760     2.6437     1.8588     1.0417 
   C  23    9.8288     2.6083     2.6437     1.7760     1.0416     1.8587 
   C  24    3.4641     4.5826     5.0881     5.3565     6.1914     6.0499 
   C  25    4.3589     4.3589     4.6797     5.2445     5.9716     5.6742 
   C  26    2.6458     5.5678     6.0881     6.3141     7.1701     7.0483 
   C  27    9.2678     2.7661     1.8001     3.3792     3.0557     2.0694 
   C  28    8.7828     2.7661     3.3792     1.8001     2.0693     3.0556 
   C  29   10.0936     3.0557     2.0693     3.3792     2.7662     1.8002 
   C  30    9.7077     3.0556     3.3792     2.0693     1.8001     2.7661 
   C  31    1.7320     6.0000     6.6373     6.6373     7.5554     7.5554 
   C  32    5.2915     2.6458     3.0883     3.5129     4.2636     4.0554 
   C  33    1.0000     7.0000     7.6308     7.6308     8.5534     8.5534 
   C  34    4.5826     5.1962     5.3932     6.1232     6.7871     6.3929 
   C  35    2.6457    10.1489    10.8885    10.6280    11.6044    11.7527 
   C  36    1.0000     8.5440     9.2409     9.0880    10.0455    10.1313 
   C  37    3.6055    11.1355    11.8631    11.6245    12.5992    12.7359 
   C  38    3.1196    10.3665    11.1643    10.7610    11.7527    11.9829 
   C  39    2.5036    10.0268    10.6994    10.5881    11.5411    11.6044 
   C  40    4.5826     6.9283     7.1027     7.8523     8.5175     8.1006 
   C  41    4.3590     7.8103     8.0389     8.7083     9.4141     9.0387 
   C  42    5.5678     7.0000     7.0327     7.9670     8.5367     8.0134 
   C  43    6.2450     7.9373     7.9149     8.9141     9.4488     8.8819 
   C  44    5.1962     8.6603     8.8210     9.5825    10.2485     9.8168 
   C  45    6.0828     8.7178     8.7648     9.6766    10.2644     9.7450 
   H  46    7.3566     0.6201     0.9064     1.6154     2.1027     1.8211 
   H  47    5.9534     1.5967     2.3986     2.2510     3.1347     3.2016 
   H  48    6.6126     1.0812     2.0508     1.4934     2.4336     2.6727 
   H  49    7.8120     2.0230     1.4558     2.9362     3.0736     2.3299 
   H  50    7.3531     2.0229     2.9362     1.4558     2.3299     3.0735 
   H  51   10.4117     3.0736     2.9362     2.3300     1.4559     2.0230 
   H  52   10.5745     3.0736     2.3300     2.9362     2.0231     1.4559 
   H  53    3.1021     4.6148     5.2249     5.3034     6.1928     6.1514 
   H  54    3.8917     3.9716     4.5079     4.7368     5.5769     5.4584 
   H  55    4.9340     4.3318     4.5201     5.2701     5.9167     5.5199 
   H  56    3.1513     5.5908     6.0172     6.4020     7.2075     6.9996 
   H  57    2.4059     6.1774     6.6758     6.9322     7.7831     7.6433 
   H  58    8.7904     3.2869     3.9632     2.3594     2.6893     3.6741 
   H  59    9.3876     3.2870     2.3594     3.9632     3.6742     2.6894 
   H  60   10.2285     3.6740     3.9631     2.6892     2.3593     3.2868 
   H  61   10.6627     3.6741     2.6892     3.9631     3.2869     2.3594 
   H  62    1.4156     6.1380     6.8442     6.6983     7.6472     7.7266 
   H  63    2.1829     5.4215     6.0914     6.0348     6.9622     6.9925 
   H  64    5.7415     3.5192     3.5882     4.4964     5.0547     4.5839 
   H  65    1.5968     6.9193     7.4827     7.6136     8.5039     8.4318 
   H  66    1.0813     7.5856     8.1922     8.2340     9.1492     9.1259 
   H  67    0.6200     7.3256     8.0862     7.8004     8.7754     8.9338 
   H  68    3.5086    11.0561    11.7460    11.5918    12.5537    12.6420 
   H  69    4.2100    11.7484    12.4695    12.2426    13.2163    13.3468 
   H  70    3.8024    11.2486    12.0112    11.6901    12.6748    12.8591 
   H  71    3.6354    10.9658    11.7539    11.3716    12.3620    12.5810 
   H  72    3.5256    10.5468    11.3761    10.8889    11.8860    12.1648 
   H  73    2.6488     9.7698    10.5781    10.1516    11.1446    11.3871 
   H  74    1.8848     9.4085    10.0862     9.9681    10.9213    10.9881 
   H  75    2.6112    10.0006    10.6278    10.6107    11.5453    11.5550 
   H  76    3.1229    10.6452    11.3133    11.2081    12.1610    12.2211 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.2729     0.0000 
   C  21    2.2730     3.6489     0.0000 
   C  22    3.5285     3.5958     2.0693     0.0000 
   C  23    3.5285     2.0693     3.5958     2.3699     0.0000 
   C  24    3.6056     5.5512     4.9493     6.8310     7.1252     0.0000 
   C  25    3.4641     5.6232     4.3566     6.3472     6.9640     1.0000 
   C  26    4.5826     6.4441     5.9335     7.8301     8.0880     1.0000 
   C  27    3.3015     4.4192     1.0415     1.8002     3.9012     5.8644 
   C  28    3.3014     1.0415     4.4192     3.9012     1.8002     6.5686 
   C  29    3.8167     4.3972     1.8001     1.0416     3.3968     6.7491 
   C  30    3.8166     1.8001     4.3972     3.3968     1.0416     7.2932 
   C  31    5.0000     6.6123     6.6123     8.4075     8.4075     1.7321 
   C  32    1.7321     3.9234     3.0121     4.8341     5.2415     2.0000 
   C  33    6.0000     7.5785     7.5785     9.3986     9.3986     2.6458 
   C  34    4.3589     6.5678     4.9168     6.9684     7.8021     1.7320 
   C  35    9.1651    10.3560    10.9493    12.6641    12.3357     6.0828 
   C  36    7.5498     8.9073     9.2553    11.0162    10.8283     4.3589 
   C  37   10.1489    11.3560    11.8995    13.6392    13.3348     7.0000 
   C  38    9.4055    10.3953    11.3137    12.9311    12.4203     6.5724 
   C  39    9.0297    10.4131    10.6665    12.4718    12.3319     5.7275 
   C  40    6.0828     8.2682     6.5637     8.6300     9.5340     3.0000 
   C  41    6.9283     9.0595     7.5361     9.5981    10.4184     3.6056 
   C  42    6.2450     8.4951     6.3692     8.4321     9.5721     3.6055 
   C  43    7.2111     9.4701     7.1946     9.2397    10.4881     4.5826 
   C  44    7.8103     9.9795     8.2455    10.3148    11.2659     4.5826 
   C  45    7.9373    10.1683     8.0916    10.1498    11.2981     5.0000 
   H  46    0.9064     2.4608     1.4226     2.6808     3.1313     4.2301 
   H  47    0.6200     2.5212     2.8114     4.1485     4.0255     3.1102 
   H  48    0.6199     1.7409     2.7361     3.6832     3.2668     3.8982 
   H  49    2.1494     3.8790     0.6200     2.6893     4.0933     4.4143 
   H  50    2.1494     0.6200     3.8790     4.0933     2.6893     5.1426 
   H  51    4.0335     2.6893     3.7989     2.2495     0.6200     7.6390 
   H  52    4.0335     3.7989     2.6893     0.6200     2.2495     7.4120 
   H  53    3.6167     5.3815     5.2054     6.9933     7.0794     0.6200 
   H  54    2.9898     4.9397     4.4304     6.2635     6.5063     0.6200 
   H  55    3.5192     5.7552     4.0699     6.1105     6.9349     1.6199 
   H  56    4.6339     6.6284     5.7584     7.7214     8.1621     1.0812 
   H  57    5.1957     7.0622     6.4813     8.4069     8.7055     1.5967 
   H  58    3.7134     1.4558     4.9986     4.5187     2.3594     6.7947 
   H  59    3.7135     4.9986     1.4558     2.3594     4.5187     5.9425 
   H  60    4.4332     2.3593     4.9675     3.8119     1.4559     7.8885 
   H  61    4.4332     4.9675     2.3593     1.4559     3.8119     7.2910 
   H  62    5.1440     6.5762     6.9067     8.6203     8.4507     2.1828 
   H  63    4.4225     5.9939     6.1217     7.8660     7.8019     1.4156 
   H  64    2.8292     5.1021     3.0779     5.1294     6.0882     2.2900 
   H  65    5.9239     7.6460     7.3489     9.2338     9.3892     2.4059 
   H  66    6.5860     8.1953     8.1003     9.9539    10.0042     3.1512 
   H  67    6.3470     7.5574     8.2068     9.8593     9.5161     3.5192 
   H  68   10.0616    11.3779    11.7291    13.5202    13.3238     6.7943 
   H  69   10.7603    11.9760    12.4925    14.2455    13.9543     7.5792 
   H  70   10.2729    11.3678    12.0993    13.7851    13.3746     7.2530 
   H  71   10.0004    11.0131    11.8838    13.5233    13.0357     7.0993 
   H  72    9.6040    10.4677    11.5773    13.1322    12.5127     6.9313 
   H  73    8.8141     9.7778    10.7491    12.3417    11.8054     6.0631 
   H  74    8.4119     9.7967    10.0657    11.8596    11.7124     5.1350 
   H  75    9.0007    10.4962    10.5351    12.3917    12.3702     5.5863 
   H  76    9.6478    11.0298    11.2694    13.0848    12.9515     6.3252 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    5.1855     6.8293     0.0000 
   C  28    6.6633     7.4428     5.0547     0.0000 
   C  29    6.1332     7.7318     1.0417     4.8354     0.0000 
   C  30    7.2730     8.2110     4.8354     1.0417     4.4109     0.0000 
   C  31    2.6458     1.0001     7.5592     7.5592     8.4093     8.4092 
   C  32    1.7320     3.0000     3.9868     4.9649     4.8053     5.5436 
   C  33    3.4641     1.7321     8.5083     8.5082     9.3779     9.3779 
   C  34    1.0000     2.0000     5.6246     7.6093     6.6265     8.1750 
   C  35    6.9282     5.1962    11.9118    11.1526    12.7387    12.1241 
   C  36    5.1962     3.4641    10.2049     9.7665    11.0503    10.6991 
   C  37    7.8102     6.0828    12.8506    12.1503    13.6932    13.1234 
   C  38    7.4785     5.7616    12.3048    11.1261    13.0824    12.1263 
   C  39    6.4863     4.7753    11.5919    11.2681    12.4659    12.2042 
   C  40    2.6458     2.6458     7.1855     9.3087     8.2119     9.8993 
   C  41    3.4641     3.0000     8.1780    10.0946     9.2014    10.7343 
   C  42    3.0000     3.4641     6.8651     9.5344     7.9058    10.0350 
   C  43    4.0000     4.3589     7.6077    10.5075     8.6485    10.9834 
   C  44    4.3589     4.0000     8.8106    11.0183     9.8469    11.6258 
   C  45    4.5826     4.5826     8.5513    11.2096     9.5930    11.7416 
   H  46    3.9011     5.2279     2.4241     3.3854     2.9112     3.6536 
   H  47    3.1022     4.0630     3.8511     3.5619     4.4177     4.2006 
   H  48    3.8917     4.8385     3.7300     2.7822     4.1198     3.4040 
   H  49    3.7739     5.3864     1.4558     4.7361     2.3594     4.8261 
   H  50    5.3068     5.9978     4.7361     1.4558     4.8261     2.3594 
   H  51    7.4265     8.6126     3.9421     2.3594     3.2898     1.4558 
   H  52    6.9511     8.4119     2.3594     3.9421     1.4558     3.2898 
   H  53    1.5968     1.0812     6.1657     6.3717     6.9997     7.1589 
   H  54    1.0813     1.5967     5.3784     5.9614     6.2286     6.6757 
   H  55    0.6200     2.2900     4.8211     6.7957     5.8052     7.3292 
   H  56    1.4155     0.6200     6.6007     7.6483     7.5425     8.3616 
   H  57    2.1829     0.6200     7.3511     8.0583     8.2747     8.8306 
   H  58    6.9715     7.6259     5.6622     0.6200     5.4554     1.4559 
   H  59    5.1859     6.8775     0.6200     5.6622     1.4559     5.4554 
   H  60    7.8859     8.7968     5.3471     1.4559     4.8461     0.6200 
   H  61    6.6367     8.2651     1.4559     5.3471     0.6200     4.8461 
   H  62    3.1512     1.5967     7.8832     7.4815     8.6913     8.3758 
   H  63    2.4059     1.0813     7.0920     6.9392     7.9107     7.7916 
   H  64    1.4158     3.1407     3.8229     6.1280     4.8053     6.5656 
   H  65    3.1021     1.4155     8.2425     8.6088     9.1473     9.4371 
   H  66    3.8917     2.1829     9.0094     9.1276     9.9003     9.9943 
   H  67    4.4726     2.8292     9.1964     8.3899     9.9801     9.3394 
   H  68    7.5557     5.8449    12.6587    12.2065    13.5280    13.1604 
   H  69    8.3704     6.6486    13.4372    12.7690    14.2882    13.7431 
   H  70    8.1043     6.3723    13.0692    12.1255    13.8842    13.1157 
   H  71    7.9845     6.2579    12.8681    11.7460    13.6586    12.7458 
   H  72    7.8644     6.1678    12.5823    11.1547    13.3288    12.1690 
   H  73    6.9909     5.2916    11.7473    10.5062    12.5105    11.5070 
   H  74    5.9174     4.1962    10.9983    10.6565    11.8643    11.5889 
   H  75    6.2770     4.6051    11.4330    11.3834    12.3346    12.2944 
   H  76    7.0637     5.3636    12.1881    11.8806    13.0693    12.8199 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    3.6056     0.0000 
   C  33    1.0000     4.5826     0.0000 
   C  34    3.0000     2.6457     3.6056     0.0000 
   C  35    4.3589     7.9373     3.4641     7.0000     0.0000 
   C  36    2.6457     6.2450     1.7320     5.2915     1.7320     0.0000 
   C  37    5.2915     8.8882     4.3589     7.8102     1.0000     2.6457 
   C  38    4.8439     8.3184     4.0576     7.6590     1.0000     2.3942 
   C  39    4.0664     7.6684     3.0880     6.4296     1.0000     1.5060 
   C  40    3.4642     4.3589     3.6056     1.7321     6.5575     5.0001 
   C  41    3.6056     5.1962     3.4642     2.6458     6.0000     4.5826 
   C  42    4.3590     4.5826     4.5826     2.0000     7.5499     6.0000 
   C  43    5.1962     5.5677     5.2915     3.0000     8.0000     6.5575 
   C  44    4.5826     6.0828     4.3590     3.4641     6.5575     5.2915 
   C  45    5.2915     6.2450     5.1962     3.6056     7.5498     6.2450 
   H  46    5.7451     2.2406     6.7412     4.6883     9.9834     8.3400 
   H  47    4.4225     1.4156     5.4215     4.0507     8.5535     6.9482 
   H  48    5.1441     2.1829     6.1381     4.8281     9.1765     7.6120 
   H  49    6.1039     2.5359     7.0558     4.3042    10.4559     8.7496 
   H  50    6.1038     3.6594     7.0558     6.2774     9.7676     8.3424 
   H  51    8.9654     5.7194     9.9600     8.2324    12.9325    11.4116 
   H  52    8.9655     5.4123     9.9600     7.5842    13.1941    11.5604 
   H  53    1.4155     2.1944     2.4059     2.3451     5.7469     4.0506 
   H  54    2.1829     1.4332     3.1512     2.0295     6.5338     4.8281 
   H  55    3.2380     1.8396     4.0130     0.8743     7.4716     5.7415 
   H  56    1.5969     2.9561     2.1830     1.4331     5.6149     3.8918 
   H  57    1.0813     3.5889     1.4156     2.1943     4.8211     3.1022 
   H  58    7.6629     5.3100     8.5852     7.9386    11.0820     9.7600 
   H  59    7.6629     4.1643     8.5852     5.5190    12.0216    10.3011 
   H  60    8.9680     6.1580     9.9287     8.7920    12.6084    11.2150 
   H  61    8.9680     5.3711     9.9287     7.0772    13.3084    11.6124 
   H  62    0.6199     3.8981     1.0812     3.5888     4.0507     2.4060 
   H  63    0.6200     3.1102     1.5967     2.9561     4.8281     3.1512 
   H  64    4.0130     1.4157     4.8708     1.8397     8.3333     6.6018 
   H  65    1.0812     4.3997     0.6200     3.1102     3.8917     2.1829 
   H  66    1.5967     5.1245     0.6200     3.8981     3.1022     1.4156 
   H  67    1.8396     5.2100     1.4157     4.8212     2.8292     1.4158 
   H  68    5.1222     8.7271     4.1517     7.4843     1.1766     2.5121 
   H  69    5.8808     9.4829     4.9340     8.3333     1.6200     3.2380 
   H  70    5.5256     9.0888     4.6402     8.1703     1.1766     2.9083 
   H  71    5.3673     8.8815     4.5352     8.1157     1.1766     2.8242 
   H  72    5.2188     8.6048     4.4984     8.1027     1.6200     2.9035 
   H  73    4.3461     7.7641     3.6233     7.2266     1.1766     2.0631 
   H  74    3.4584     7.0632     2.4900     5.9080     1.1766     0.8901 
   H  75    4.0016     7.5635     3.0021     6.1314     1.6200     1.6788 
   H  76    4.6776     8.2758     3.6933     6.9673     1.1766     2.1242 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.4142     0.0000 
   C  39    1.4142     2.0000     0.0000 
   C  40    7.2111     7.3752     5.7972     0.0000 
   C  41    6.5575     6.8842     5.1583     1.0000     0.0000 
   C  42    8.1854     8.3740     6.7732     1.0000     1.7320     0.0000 
   C  43    8.5440     8.8801     7.1515     1.7320     2.0000     1.0000 
   C  44    7.0000     7.4916     5.6459     1.7320     1.0000     2.0000 
   C  45    8.0000     8.4768     6.6441     2.0000     1.7320     1.7320 
   H  46   10.9593    10.2585     9.8030     6.4171     7.3223     6.4423 
   H  47    9.5393     8.7865     8.4334     5.7470     6.5470     5.9981 
   H  48   10.1697     9.3515     9.1085     6.5339     7.3422     6.7558 
   H  49   11.3953    10.8540    10.1412     5.9445     6.9184     5.7527 
   H  50   10.7673     9.7904     9.8469     7.9484     8.7008     8.2397 
   H  51   13.9310    13.0285    12.9135     9.9607    10.8645     9.9505 
   H  52   14.1742    13.4358    13.0249     9.2490    10.2160     9.0512 
   H  53    6.6942     6.1646     5.4820     3.4977     4.0024     4.1713 
   H  54    7.4737     6.9615     6.2385     3.4978     4.1713     4.0024 
   H  55    8.3333     8.0515     6.9873     2.6009     3.5192     2.7431 
   H  56    6.4608     6.2405     5.1097     2.0783     2.5563     2.8555 
   H  57    5.6637     5.4647     4.3154     2.3875     2.5564     3.3039 
   H  58   12.0746    11.0003    11.2522     9.6140    10.3641     9.8926 
   H  59   12.9423    12.4599    11.6528     7.0008     7.9998     6.6024 
   H  60   13.6061    12.5777    12.7179    10.5151    11.3456    10.6548 
   H  61   14.2572    13.6680    13.0159     8.6188     9.6145     8.2566 
   H  62    5.0193     4.4330     3.8943     4.0761     4.1713     4.9779 
   H  63    5.7858     5.2298     4.6120     3.7221     4.0024     4.5430 
   H  64    9.2230     8.8570     7.9020     3.5192     4.4727     3.4849 
   H  65    4.7287     4.5641     3.3853     2.9899     2.8556     3.9716 
   H  66    3.9317     3.8094     2.5952     3.6167     3.3039     4.6148 
   H  67    3.8242     3.1085     2.8890     5.0105     4.8708     5.9770 
   H  68    0.6200     1.9038     1.0698     6.7780     6.0780     7.7374 
   H  69    0.6200     1.9038     1.9038     7.6541     6.9530     8.6142 
   H  70    0.6200     1.0698     1.9038     7.6700     7.0589     8.6546 
   H  71    1.0698     0.6200     2.0939     7.7290     7.1762     8.7229 
   H  72    1.9038     0.6200     2.6200     7.9032     7.4472     8.9032 
   H  73    1.9038     0.6200     2.0939     7.0581     6.6376     8.0579 
   H  74    1.9038     2.0939     0.6200     5.3882     4.8242     6.3781 
   H  75    1.9038     2.6200     0.6200     5.3656     4.6679     6.3232 
   H  76    1.0698     2.0939     0.6200     6.2412     5.5419     7.2000 

              C  43      C  44      C  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    1.7320     0.0000 
   C  45    1.0000     1.0000     0.0000 
   H  46    7.3665     8.1473     8.1671     0.0000 
   H  47    6.9830     7.4597     7.6549     1.5091     0.0000 
   H  48    7.7335     8.2506     8.4274     1.3136     0.7971     0.0000 
   H  49    6.5861     7.6255     7.4769     1.4574     2.5974     2.7006 
   H  50    9.2269     9.6410     9.8825     2.5620     2.2455     1.5448 
   H  51   10.8458    11.6900    11.6813     3.5441     4.5599     3.8218 
   H  52    9.8553    10.9347    10.7679     3.2219     4.6507     4.1250 
   H  53    5.1331     4.9969     5.4894     4.3364     3.0610     3.8150 
   H  54    4.9969     5.1332     5.4894     3.6373     2.4902     3.2787 
   H  55    3.7289     4.3318     4.4187     3.8163     3.2552     4.0148 
   H  56    3.7688     3.5475     4.0521     5.1937     4.1672     4.9605 
   H  57    4.1189     3.5476     4.2190     5.8249     4.6813     5.4581 
   H  58   10.8758    11.3064    11.5442     3.8999     3.8946     3.1494 
   H  59    7.2909     8.5769     8.2549     2.8784     4.2220     4.1918 
   H  60   11.6034    12.2407    12.3609     4.2694     4.8057     4.0087 
   H  61    8.9561    10.2215     9.9180     3.5272     5.0315     4.7397 
   H  62    5.8077     5.1332     5.8749     5.9410     4.5425     5.2153 
   H  63    5.4395     4.9969     5.6350     5.1925     3.8348     4.5426 
   H  64    4.4187     5.2330     5.2100     2.9576     2.7169     3.3946 
   H  65    4.6716     3.7689     4.5869     6.6111     5.3730     6.1230 
   H  66    5.2293     4.1189     5.0180     7.3090     6.0150     6.7407 
   H  67    6.7055     5.7415     6.6018     7.1799     5.7325     6.3474 
   H  68    8.0494     6.4705     7.4695    10.8470     9.4603    10.1201 
   H  69    8.9210     7.3297     8.3273    11.5664    10.1518    10.7862 
   H  70    9.0540     7.5433     8.5426    11.1051     9.6575    10.2566 
   H  71    9.1761     7.7207     8.7155    10.8477     9.3822     9.9564 
   H  72    9.4378     8.0787     9.0593    10.4735     8.9840     9.5114 
   H  73    8.6186     7.3082     8.2777     9.6732     8.1945     8.7488 
   H  74    6.8241     5.4000     6.3881     9.1887     7.8147     8.4886 
   H  75    6.6466     5.0974     6.0973     9.7412     8.4180     9.1213 
   H  76    7.5158     5.9465     6.9461    10.4180     9.0523     9.7285 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.0183     0.0000 
   H  51    4.3451     3.3093     0.0000 
   H  52    3.3093     4.3451     1.9731     0.0000 
   H  53    4.7101     4.9232     7.6206     7.5542     0.0000 
   H  54    3.9226     4.5434     7.0227     6.8365     0.7971     0.0000 
   H  55    3.4635     5.4982     7.3601     6.7244     2.2128     1.6309 
   H  56    5.1834     6.2238     8.6610     8.3178     1.4515     1.6888 
   H  57    5.9200     6.6114     9.2275     8.9941     1.6888     2.2063 
   H  58    5.2874     1.6658     2.8788     4.5445     6.5461     6.2013 
   H  59    1.6658     5.2874     4.5445     2.8788     6.2968     5.5009 
   H  60    5.4158     2.8787     1.6658     3.6205     7.7384     7.2725 
   H  61    2.8787     5.4158     3.6205     1.6658     7.5635     6.7852 
   H  62    6.4292     6.0356     9.0264     9.1589     1.7320     2.5290 
   H  63    5.6372     5.4839     8.3643     8.4142     0.9350     1.7320 
   H  64    2.4674     4.9318     6.4784     5.7459     2.7806     2.0285 
   H  65    6.8014     7.1530     9.9325     9.8105     2.3120     2.9752 
   H  66    7.5629     7.6748    10.5618    10.5221     2.9752     3.6917 
   H  67    7.7457     6.9801    10.1096    10.3798     3.0690     3.8653 
   H  68   11.2071    10.8010    13.9116    14.0684     6.5369     7.2995 
   H  69   11.9827    11.3871    14.5501    14.7831     7.2885     8.0637 
   H  70   11.6137    10.7692    13.9779    14.3060     6.9037     7.6941 
   H  71   11.4149    10.4088    13.6431    14.0327     6.7136     7.5093 
   H  72   11.1388     9.8556    13.1259    13.6205     6.4878     7.2833 
   H  73   10.2998     9.1722    12.4143    12.8412     5.6303     6.4269 
   H  74    9.5458     9.2325    12.2936    12.4106     4.8734     5.6357 
   H  75    9.9915     9.9463    12.9406    12.9577     5.4048     6.1306 
   H  76   10.7394    10.4619    13.5334    13.6397     6.0929     6.8444 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    1.8776     0.0000 
   H  57    2.6726     0.7971     0.0000 
   H  58    7.1495     7.8755     8.2341     0.0000 
   H  59    4.7621     6.5967     7.3681     6.2667     0.0000 
   H  60    7.9477     8.9601     9.4158     1.6657     5.9661     0.0000 
   H  61    6.2769     8.0509     8.7958     5.9661     1.6657     5.2371 
   H  62    3.7598     2.2064     1.6888     7.5355     8.0272     8.9139 
   H  63    3.0231     1.6889     1.4515     7.0447     7.2308     8.3489 
   H  64    1.0000     2.8161     3.5955     6.5383     3.7831     7.1855 
   H  65    3.6062     1.7321     0.9350     8.7290     8.2790    10.0049 
   H  66    4.4026     2.5292     1.7320     9.2050     9.0595    10.5467 
   H  67    5.0728     3.3947     2.7169     8.3640     9.3563     9.8426 
   H  68    8.0540     6.1764     5.3831    12.1621    12.7222    13.6605 
   H  69    8.8822     7.0057     6.2096    12.6906    13.5189    14.2249 
   H  70    8.6481     6.7901     5.9955    12.0184    13.1879    13.5798 
   H  71    8.5460     6.7113     5.9249    11.6199    13.0102    13.1977 
   H  72    8.4505     6.6744     5.9137    10.9952    12.7635    12.5986 
   H  73    7.5754     5.7978     5.0388    10.3808    11.9165    11.9577 
   H  74    6.4329     4.5585     3.7616    10.6473    11.0698    12.1051 
   H  75    6.7443     4.8739     4.0942    11.4006    11.4621    12.8245 
   H  76    7.5519     5.6751     4.8851    11.8587    12.2394    13.3314 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    9.2657     0.0000 
   H  63    8.4809     0.7970     0.0000 
   H  64    5.2788     4.4689     3.6870     0.0000 
   H  65    9.6801     1.4515     1.6888     4.5177     0.0000 
   H  66   10.4409     1.6889     2.2063     5.3074     0.7971     0.0000 
   H  67   10.5627     1.3414     2.1355     5.8080     2.0354     1.6620 
   H  68   14.0804     4.9180     5.6547     8.9715     4.4543     3.6650 
   H  69   14.8488     5.6253     6.3861     9.7853     5.2763     4.4811 
   H  70   14.4585     5.1931     5.9787     9.5084     5.0646     4.2724 
   H  71   14.2406     4.9862     5.7808     9.3752     5.0069     4.2301 
   H  72   13.9224     4.7609     5.5552     9.2213     5.0359     4.3066 
   H  73   13.0998     3.8999     4.6960     8.3526     4.1667     3.4494 
   H  74   12.4178     3.2747     3.9966     7.3323     2.8269     2.0303 
   H  75   12.8702     3.9242     4.5837     7.6880     3.1906     2.4390 
   H  76   13.6159     4.5140     5.2285     8.4789     3.9621     3.1807 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    3.8211     0.0000 
   H  69    4.4422     0.8768     0.0000 
   H  70    3.9264     1.2400     0.8768     0.0000 
   H  71    3.6785     1.6640     1.4142     0.5374     0.0000 
   H  72    3.4198     2.4531     2.2910     1.4142     0.8768     0.0000 
   H  73    2.5618     2.2910     2.4531     1.6640     1.2400     0.8768 
   H  74    2.2905     1.6640     2.4531     2.2910     2.3532     2.6924 
   H  75    3.0923     1.4142     2.2910     2.4531     2.6924     3.2400 
   H  76    3.4950     0.5374     1.4142     1.6640     2.0000     2.6924 

              H  73      H  74      H  75      H  76
              --------------------------------------------
   H  73    0.0000 
   H  74    2.0000     0.0000 
   H  75    2.6924     0.8768     0.0000 
   H  76    2.3532     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   F   1   -0.1983943224
   F   2   -0.1983943224
   F   3   -0.1992194516
   F   4   -0.1992194516
   F   5   -0.1992501002
   O   6   -0.4494407001
   O   7   -0.4184625939
   O   8   -0.4446714338
   O   9   -0.2264675597
   O  10   -0.2483069655
   O  11   -0.2264673970
   N  12   -0.2678996932
   N  13   -0.2811079935
   C  14    0.0445939908
   C  15   -0.0290049350
   C  16   -0.0290049350
   C  17   -0.0137372205
   C  18   -0.0137372205
   C  19    0.1048365871
   C  20   -0.0573036677
   C  21   -0.0573036677
   C  22   -0.0537412211
   C  23   -0.0537412211
   C  24   -0.0239354567
   C  25    0.1236347772
   C  26   -0.0494461396
   C  27   -0.0614457661
   C  28   -0.0614457661
   C  29   -0.0611669520
   C  30   -0.0611669520
   C  31   -0.0372132875
   C  32    0.4009476989
   C  33    0.0147189124
   C  34    0.3331503081
   C  35    0.1067836304
   C  36    0.4007690077
   C  37   -0.0253133911
   C  38   -0.0253133911
   C  39   -0.0253133911
   C  40    0.2075536275
   C  41    0.2063578037
   C  42    0.2063578037
   C  43    0.2000557317
   C  44    0.2000557317
   C  45    0.1993125494
   H  46    0.0430859789
   H  47    0.0707292460
   H  48    0.0707292460
   H  49    0.0620668707
   H  50    0.0620668707
   H  51    0.0623704729
   H  52    0.0623704729
   H  53    0.0288429141
   H  54    0.0288429141
   H  55    0.0615369210
   H  56    0.0266466576
   H  57    0.0266466576
   H  58    0.0617671145
   H  59    0.0617671145
   H  60    0.0617762859
   H  61    0.0617762859
   H  62    0.0280297161
   H  63    0.0280297161
   H  64    0.1528459889
   H  65    0.0462915112
   H  66    0.0462915112
   H  67    0.1519933534
   H  68    0.0267782874
   H  69    0.0267782874
   H  70    0.0267782874
   H  71    0.0267782874
   H  72    0.0267782874
   H  73    0.0267782874
   H  74    0.0267782874
   H  75    0.0267782874
   H  76    0.0267782874


BOND ANGLES
  19    6   32   C3   O3   C2    119.998
  34    7   40   C2   O3  Car    119.998
  35    8   36   C3   O3   C2    120.001
  25   12   32   C3  Nam   C2    120.001
  25   12   64   C3  Nam   HC    120.002
  32   12   64   C2  Nam   HC    119.998
  33   13   36   C3  Nam   C2    120.001
  33   13   67   C3  Nam   HC    119.998
  36   13   67   C2  Nam   HC    120.002
  15   14   16  Car   C3  Car    108.001
  15   14   19  Car   C3   C3    125.998
  15   14   46  Car   C3   HC     62.997
  16   14   19  Car   C3   C3    126.001
  16   14   46  Car   C3   HC    170.998
  19   14   46   C3   C3   HC     63.001
  14   15   18   C3  Car  Car    107.992
  14   15   21   C3  Car  Car    131.121
  18   15   21  Car  Car  Car    120.886
  14   16   17   C3  Car  Car    108.001
  14   16   20   C3  Car  Car    131.118
  17   16   20  Car  Car  Car    120.881
  16   17   18  Car  Car  Car    108.000
  16   17   23  Car  Car  Car    120.889
  18   17   23  Car  Car  Car    131.111
  15   18   17  Car  Car  Car    108.006
  15   18   22  Car  Car  Car    120.879
  17   18   22  Car  Car  Car    131.116
   6   19   14   O3   C3   C3    119.998
   6   19   47   O3   C3   HC     79.998
   6   19   48   O3   C3   HC    160.007
  14   19   47   C3   C3   HC    160.004
  14   19   48   C3   C3   HC     79.995
  47   19   48   HC   C3   HC     80.009
  16   20   28  Car  Car  Car    119.563
  16   20   50  Car  Car   HC    120.211
  28   20   50  Car  Car   HC    120.226
  15   21   27  Car  Car  Car    119.563
  15   21   49  Car  Car   HC    120.211
  27   21   49  Car  Car   HC    120.226
  18   22   29  Car  Car  Car    119.558
  18   22   52  Car  Car   HC    120.222
  29   22   52  Car  Car   HC    120.221
  17   23   30  Car  Car  Car    119.553
  17   23   51  Car  Car   HC    120.226
  30   23   51  Car  Car   HC    120.221
  25   24   26   C3   C3   C3    120.001
  25   24   53   C3   C3   HC    160.002
  25   24   54   C3   C3   HC     80.004
  26   24   53   C3   C3   HC     79.997
  26   24   54   C3   C3   HC    159.996
  53   24   54   HC   C3   HC     79.999
  12   25   24  Nam   C3   C3    120.001
  12   25   34  Nam   C3   C2    120.001
  12   25   55  Nam   C3   HC     59.998
  24   25   34   C3   C3   C2    119.999
  24   25   55   C3   C3   HC    179.974
  34   25   55   C2   C3   HC     60.002
  24   26   31   C3   C3   C3    119.998
  24   26   56   C3   C3   HC     79.997
  24   26   57   C3   C3   HC    160.004
  31   26   56   C3   C3   HC    160.005
  31   26   57   C3   C3   HC     79.998
  56   26   57   HC   C3   HC     80.007
  21   27   29  Car  Car  Car    119.556
  21   27   59  Car  Car   HC    120.227
  29   27   59  Car  Car   HC    120.216
  20   28   30  Car  Car  Car    119.556
  20   28   58  Car  Car   HC    120.227
  30   28   58  Car  Car   HC    120.216
  22   29   27  Car  Car  Car    119.558
  22   29   61  Car  Car   HC    120.225
  27   29   61  Car  Car   HC    120.217
  23   30   28  Car  Car  Car    119.558
  23   30   60  Car  Car   HC    120.225
  28   30   60  Car  Car   HC    120.217
  26   31   33   C3   C3   C3    119.998
  26   31   62   C3   C3   HC    159.998
  26   31   63   C3   C3   HC     79.998
  33   31   62   C3   C3   HC     80.004
  33   31   63   C3   C3   HC    160.004
  62   31   63   HC   C3   HC     80.000
   6   32    9   O3   C2   O2    119.998
   6   32   12   O3   C2  Nam    120.001
   9   32   12   O2   C2  Nam    120.001
  13   33   31  Nam   C3   C3    120.001
  13   33   65  Nam   C3   HC    160.002
  13   33   66  Nam   C3   HC     80.004
  31   33   65   C3   C3   HC     79.997
  31   33   66   C3   C3   HC    159.996
  65   33   66   HC   C3   HC     79.999
   7   34   10   O3   C2   O2    119.998
   7   34   25   O3   C2   C3    120.001
  10   34   25   O2   C2   C3    120.001
   8   35   37   O3   C3   C3    179.974
   8   35   38   O3   C3   C3     90.000
   8   35   39   O3   C3   C3     90.000
  37   35   38   C3   C3   C3     90.000
  37   35   39   C3   C3   C3     90.000
  38   35   39   C3   C3   C3    179.974
   8   36   11   O3   C2   O2    119.999
   8   36   13   O3   C2  Nam    120.001
  11   36   13   O2   C2  Nam    120.001
  35   37   68   C3   C3   HC     90.000
  35   37   69   C3   C3   HC    179.974
  35   37   70   C3   C3   HC     90.000
  68   37   69   HC   C3   HC     90.000
  68   37   70   HC   C3   HC    179.974
  69   37   70   HC   C3   HC     90.000
  35   38   71   C3   C3   HC     90.000
  35   38   72   C3   C3   HC    179.974
  35   38   73   C3   C3   HC     90.000
  71   38   72   HC   C3   HC     90.000
  71   38   73   HC   C3   HC    179.974
  72   38   73   HC   C3   HC     90.000
  35   39   74   C3   C3   HC     90.000
  35   39   75   C3   C3   HC    179.974
  35   39   76   C3   C3   HC     90.000
  74   39   75   HC   C3   HC     90.000
  74   39   76   HC   C3   HC    179.974
  75   39   76   HC   C3   HC     90.000
   7   40   41   O3  Car  Car    119.998
   7   40   42   O3  Car  Car    120.001
  41   40   42  Car  Car  Car    120.001
   1   41   40    F  Car  Car    119.998
   1   41   44    F  Car  Car    120.001
  40   41   44  Car  Car  Car    120.001
   2   42   40    F  Car  Car    120.001
   2   42   43    F  Car  Car    120.001
  40   42   43  Car  Car  Car    119.999
   3   43   42    F  Car  Car    119.999
   3   43   45    F  Car  Car    120.001
  42   43   45  Car  Car  Car    120.001
   4   44   41    F  Car  Car    120.001
   4   44   45    F  Car  Car    120.001
  41   44   45  Car  Car  Car    119.999
   5   45   43    F  Car  Car    120.001
   5   45   44    F  Car  Car    119.999
  43   45   44  Car  Car  Car    120.001


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


CHIRAL ATOMS
  41   44   45   43      0.026