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(2,3,4,5,6-pentafluorophenyl) 3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
(2,3,4,5,6-pentafluorophenyl) 3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate ID: AN-35596
CAS:86060-96-0
Supplier:AN PharmaTech Co Ltd

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SMILES:S(CC(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)CNC(=O)C	4183882
FORMULA: C27H21F5N2O5S
MASS: 580.5231
EXACT MASS: 580.1091339
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    2.6457     0.0000 
   F   3    3.6055     3.4641     0.0000 
   F   4    5.1961     4.0000     2.0000     0.0000 
   F   5    4.5826     2.0000     4.0000     3.4641     0.0000 
   F   6    5.5677     3.4641     3.4641     2.0000     2.0000     0.0000 
   O   7    4.0000     6.2450     4.5826     6.5574     7.8102     7.9372 
   O   8    2.6457     5.1961     4.5826     6.5574     7.0000     7.5498 
   O   9    1.7320     2.0000     2.0000     3.4641     3.4641     4.0000 
   O  10    3.0000     3.6056     1.0000     2.9999     4.5826     4.3589 
   O  11    3.0000     4.3589     6.5575     7.9372     6.2450     7.8102 
   N  12    2.6457     4.5826     3.0000     5.0000     6.0828     6.2450 
   N  13    1.7320     2.6457     5.0000     6.2449     4.5826     6.0827 
   C  14    5.5678     7.9372     6.2450     8.1853     9.5394     9.6436 
   C  15    6.0881     8.2833     6.1874     8.0409     9.7461     9.6440 
   C  16    6.3141     8.7762     7.2317     9.1801    10.4403    10.6125 
   C  17    7.0483     9.2791     7.1510     8.9712    10.7446    10.6131 
   C  18    7.1701     9.5550     7.7329     9.6232    11.1403    11.1696 
   C  19    4.5826     7.0000     5.5677     7.5498     8.6602     8.8881 
   C  20    5.9335     7.8936     5.4640     7.2282     9.2033     8.9257 
   C  21    6.4441     9.0149     7.8394     9.8228    10.7843    11.1314 
   C  22    7.8301     9.9247     7.5136     9.2193    11.2713    10.9677 
   C  23    8.0880    10.5268     8.7737    10.6644    12.1477    12.2075 
   C  24    6.8293     8.6245     5.9061     7.5083     9.7916     9.3205 
   C  25    7.4428    10.0323     8.8689    10.8471    11.8174    12.1719 
   C  26    7.7318     9.6229     6.9478     8.5359    10.8255    10.3596 
   C  27    8.2110    10.7480     9.2990    11.2401    12.4656    12.6807 
   C  28    3.0000     5.2915     4.0000     6.0000     6.9282     7.2111 
   C  29    1.7320     3.6055     2.6458     4.5826     5.1962     5.5677 
   C  30    1.0000     3.4641     3.4641     5.2915     5.2915     6.0000 
   C  31    2.0000     3.0000     1.7321     3.6055     4.3589     4.5826 
   C  32    1.0000     2.9999     4.5826     6.0827     5.0000     6.2449 
   C  33    2.6458     1.7321     1.7320     2.6457     2.6457     2.9999 
   C  34    3.0000     1.0001     2.6457     2.9999     1.7320     2.6457 
   C  35    3.4641     2.6458     1.0000     1.7320     3.0000     2.6457 
   C  36    4.3589     3.0000     1.7320     1.0000     2.6457     1.7320 
   C  37    4.0000     1.7321     3.0000     2.6457     1.0000     1.7320 
   C  38    2.6458     3.4641     6.0000     7.2111     5.2915     6.9282 
   C  39    4.5826     2.6458     2.6457     1.7320     1.7320     1.0000 
   C  40    3.4641     3.6055     6.5575     7.5498     5.1962     7.0000 
   H  41    5.2279     7.5027     5.6628     7.5888     9.0452     9.0809 
   H  42    4.0630     6.5507     5.3984     7.3967     8.2754     8.6245 
   H  43    4.8385     7.3455     6.1177     8.1090     9.0713     9.3908 
   H  44    5.3864     7.2875     4.8545     6.6433     8.5835     8.3179 
   H  45    5.9978     8.6016     7.6398     9.6360    10.4152    10.8585 
   H  46    8.4119    10.5350     8.1303     9.8238    11.8908    11.5823 
   H  47    8.6126    11.0108     9.1209    10.9740    12.5888    12.5727 
   H  48    6.8775     8.5099     5.6219     7.1230     9.5681     8.9838 
   H  49    7.6259    10.2460     9.2670    11.2568    12.0756    12.5175 
   H  50    8.2651    10.0772     7.2812     8.7806    11.2087    10.6493 
   H  51    8.7968    11.3474     9.9182    11.8573    13.0763    13.3005 
   H  52    2.2901     3.8242     2.2146     4.2028     5.2330     5.3762 
   H  53    3.1408     4.8212     2.7430     4.7206     6.1648     6.1257 
   H  54    1.0813     3.7221     4.0761     5.8749     5.6351     6.4872 
   H  55    1.5967     4.0761     3.7221     5.6350     5.8749     6.4872 
   H  56    1.5967     3.4977     5.1957     6.7003     5.4895     6.8164 
   H  57    1.0813     3.4977     4.6339     6.2747     5.4894     6.6108 
   H  58    1.8397     2.0698     4.7206     5.8141     3.9755     5.5285 
   H  59    3.1995     3.0148     6.0780     6.9852     4.5762     6.3870 
   H  60    4.0131     3.8242     6.9530     7.8169     5.2331     7.1151 
   H  61    3.8121     4.2047     7.0589     8.1225     5.8162     7.6142 

              O   7      O   8      O   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7320     0.0000 
   O   9    4.3589     3.6055     0.0000 
   O  10    3.6056     3.6055     1.7321     0.0000 
   O  11    6.0828     4.3589     4.5826     6.0000     0.0000 
   N  12    1.7320     1.7320     2.6457     2.0000     5.2915     0.0000 
   N  13    5.5678     4.0000     2.9999     4.5826     1.7321     4.3589 
   C  14    1.7320     3.0000     6.0827     5.2915     7.2111     3.4641 
   C  15    2.0886     3.6779     6.3452     5.3007     8.0020     3.7046 
   C  16    2.6767     3.6779     6.9764     6.2696     7.6437     4.3965 
   C  17    3.0608     4.5663     7.3448     6.2821     8.8257     4.7030 
   C  18    3.3317     4.5663     7.6904     6.8112     8.6272     5.0579 
   C  19    1.0000     2.0000     5.1961     4.5826     6.2450     2.6457 
   C  20    2.0885     3.8195     5.9065     4.6540     8.1703     3.3569 
   C  21    3.2683     3.8195     7.3380     6.8513     7.3562     4.8897 
   C  22    3.8369     5.4539     7.9502     6.7218     9.7693     5.3516 
   C  23    4.3390     5.4539     8.6902     7.8487     9.3396     6.0704 
   C  24    3.1059     4.8370     6.6246     5.2091     9.1731     4.2002 
   C  25    4.2897     4.8370     8.3755     7.8839     8.1630     5.9289 
   C  26    3.8551     5.5701     7.6250     6.2431     9.9290     5.1368 
   C  27    4.7436     5.5701     9.0034     8.3388     9.1272     6.4549 
   C  28    1.0000     1.0000     3.4641     3.0000     5.1962     1.0000 
   C  29    2.6457     2.0000     1.7320     1.7321     4.5826     1.0000 
   C  30    3.0000     1.7320     2.0000     2.6458     3.6056     1.7320 
   C  31    3.4641     2.9999     1.0000     1.0001     5.0000     1.7320 
   C  32    4.5826     3.0000     2.6457     4.0000     2.0000     3.4641 
   C  33    5.1962     4.5826     1.0001     2.0000     5.2915     3.4641 
   C  34    6.0828     5.2915     1.7321     3.0000     5.1962     4.3589 
   C  35    5.2915     5.0000     1.7321     1.7320     6.2450     3.6056 
   C  36    6.2450     6.0000     2.6458     2.6457     7.0000     4.5826 
   C  37    6.9282     6.2450     2.6458     3.6055     6.0828     5.1962 
   C  38    6.2450     4.5826     4.0000     5.5678     1.0000     5.1962 
   C  39    7.0000     6.5574     3.0000     3.4641     6.9282     5.2915 
   C  40    7.2111     5.5678     4.5826     6.2450     1.7320     6.0828 
   H  41    1.2582     2.7741     5.6051     4.7228     7.0963     2.9634 
   H  42    1.0813     1.4332     4.8211     4.3998     5.6266     2.4059 
   H  43    1.5968     2.1944     5.6148     5.1245     6.2098     3.1512 
   H  44    1.7040     3.4168     5.2965     4.0352     7.7294     2.7776 
   H  45    3.1407     3.4169     6.9952     6.6425     6.7694     4.6513 
   H  46    4.4126     5.9928     8.5640     7.3417    10.2771     5.9578 
   H  47    4.7842     5.9928     9.1430     8.2201     9.9390     6.5062 
   H  48    3.3698     5.0756     6.5150     5.0039     9.3574     4.2317 
   H  49    4.7128     5.0757     8.6607     8.2739     8.1149     6.2941 
   H  50    4.4379     6.1613     8.0772     6.6313    10.5191     5.6472 
   H  51    5.3634     6.1613     9.6153     8.9587     9.6181     7.0734 
   H  52    2.6009     2.3716     1.8397     1.2347     5.1928     0.8743 
   H  53    1.8397     2.2901     2.8292     1.7732     5.8809     0.6201 
   H  54    3.1670     1.6278     2.5068     3.2657     3.1103     2.1828 
   H  55    2.4267     1.1266     2.5068     2.8114     3.8981     1.4156 
   H  56    4.8384     3.1670     3.2656     4.5875     1.4332     3.8917 
   H  57    4.0630     2.4267     2.8113     3.9400     2.1943     3.1022 
   H  58    5.8193     4.3433     2.7430     4.4187     2.2901     4.4726 
   H  59    7.0878     5.5055     4.1339     5.8323     2.1114     5.8449 
   H  60    7.8144     6.1810     5.0104     6.7056     2.2901     6.6486 
   H  61    7.3846     5.6972     5.0675     6.6899     1.5200     6.3723 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    7.0000     0.0000 
   C  15    7.6308     1.0000     0.0000 
   C  16    7.6308     1.0001     1.6181     0.0000 
   C  17    8.5534     1.6180     0.9999     1.6181     0.0000 
   C  18    8.5534     1.6180     1.6180     1.0000     1.0000     0.0000 
   C  19    6.0000     1.0000     1.7820     1.7821     2.5876     2.5876 
   C  20    7.5785     1.8587     1.0416     2.6437     1.7759     2.6082 
   C  21    7.5785     1.8588     2.6437     1.0416     2.6083     1.7760 
   C  22    9.3986     2.6083     1.7760     2.6437     1.0416     1.8587 
   C  23    9.3986     2.6083     2.6437     1.7760     1.8588     1.0417 
   C  24    8.5082     2.7661     1.8001     3.3792     2.0693     3.0556 
   C  25    8.5083     2.7661     3.3792     1.8001     3.0557     2.0694 
   C  26    9.3779     3.0556     2.0693     3.3792     1.8001     2.7661 
   C  27    9.3779     3.0557     3.3792     2.0693     2.7662     1.8002 
   C  28    4.5826     2.6457     3.0883     3.5129     4.0553     4.2636 
   C  29    3.4641     4.3589     4.6797     5.2445     5.6742     5.9716 
   C  30    2.6457     4.5826     5.0881     5.3565     6.0499     6.1914 
   C  31    3.6055     5.1961     5.3932     6.1232     6.3929     6.7871 
   C  32    1.0000     6.0000     6.6373     6.6373     7.5554     7.5554 
   C  33    3.6055     6.9282     7.1027     7.8523     8.1006     8.5175 
   C  34    3.4641     7.8102     8.0389     8.7083     9.0386     9.4141 
   C  35    4.5826     7.0000     7.0327     7.9670     8.0134     8.5367 
   C  36    5.2915     7.9372     7.9149     8.9141     8.8818     9.4488 
   C  37    4.3589     8.6602     8.8210     9.5825     9.8168    10.2484 
   C  38    1.0001     7.5498     8.2594     8.0880     9.1415     9.0462 
   C  39    5.1961     8.7178     8.7648     9.6766     9.7450    10.2643 
   C  40    1.7321     8.5440     9.2409     9.0880    10.1313    10.0455 
   H  41    6.7412     0.6200     0.9064     1.6154     1.8211     2.1026 
   H  42    5.4216     1.5967     2.3986     2.2510     3.2016     3.1346 
   H  43    6.1381     1.0812     2.0508     1.4934     2.6728     2.4336 
   H  44    7.0558     2.0229     1.4558     2.9362     2.3299     3.0735 
   H  45    7.0558     2.0230     2.9362     1.4558     3.0736     2.3299 
   H  46    9.9600     3.0736     2.3300     2.9362     1.4559     2.0230 
   H  47    9.9600     3.0736     2.9362     2.3300     2.0231     1.4559 
   H  48    8.5852     3.2869     2.3594     3.9632     2.6893     3.6741 
   H  49    8.5852     3.2870     3.9632     2.3594     3.6742     2.6894 
   H  50    9.9287     3.6740     2.6892     3.9631     2.3593     3.2868 
   H  51    9.9287     3.6741     3.9631     2.6892     3.2869     2.3594 
   H  52    4.0130     4.3318     4.5201     5.2701     5.5199     5.9167 
   H  53    4.8708     3.5192     3.5883     4.4965     4.5839     5.0547 
   H  54    2.4060     4.6147     5.2248     5.3033     6.1513     6.1926 
   H  55    3.1512     3.9716     4.5079     4.7368     5.4584     5.5769 
   H  56    1.0813     6.1380     6.8442     6.6983     7.7266     7.6472 
   H  57    1.5967     5.4216     6.0914     6.0348     6.9926     6.9622 
   H  58    0.6200     7.3297     7.9025     8.0117     8.8489     8.9093 
   H  59    1.5201     8.5036     9.1488     9.1052    10.0665    10.0420 
   H  60    2.2901     9.1610     9.8513     9.7080    10.7460    10.6651 
   H  61    2.1115     8.6289     9.3731     9.1130    10.2334    10.0871 

              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     2.0693     3.5958     0.0000 
   C  23    3.5285     3.5958     2.0693     2.3699     0.0000 
   C  24    3.3014     1.0415     4.4192     1.8002     3.9012     0.0000 
   C  25    3.3015     4.4192     1.0415     3.9012     1.8002     5.0547 
   C  26    3.8166     1.8001     4.3972     1.0416     3.3968     1.0417 
   C  27    3.8167     4.3972     1.8001     3.3968     1.0416     4.8354 
   C  28    1.7320     3.0121     3.9234     4.8341     5.2415     3.9868 
   C  29    3.4641     4.3566     5.6232     6.3472     6.9640     5.1855 
   C  30    3.6055     4.9493     5.5512     6.8310     7.1252     5.8644 
   C  31    4.3589     4.9168     6.5678     6.9684     7.8021     5.6246 
   C  32    5.0000     6.6123     6.6123     8.4075     8.4075     7.5592 
   C  33    6.0828     6.5637     8.2682     8.6300     9.5340     7.1855 
   C  34    6.9282     7.5361     9.0595     9.5981    10.4184     8.1780 
   C  35    6.2450     6.3692     8.4951     8.4321     9.5721     6.8651 
   C  36    7.2111     7.1946     9.4701     9.2397    10.4881     7.6077 
   C  37    7.8102     8.2455     9.9795    10.3148    11.2659     8.8106 
   C  38    6.5574     8.3036     7.9138    10.0354     9.8288     9.2678 
   C  39    7.9372     8.0916    10.1683    10.1498    11.2981     8.5513 
   C  40    7.5498     9.2553     8.9073    11.0162    10.8283    10.2049 
   H  41    0.9063     1.4226     2.4608     2.6808     3.1313     2.4241 
   H  42    0.6200     2.8114     2.5212     4.1485     4.0255     3.8511 
   H  43    0.6200     2.7361     1.7409     3.6832     3.2668     3.7300 
   H  44    2.1494     0.6200     3.8790     2.6893     4.0933     1.4558 
   H  45    2.1494     3.8790     0.6200     4.0933     2.6893     4.7361 
   H  46    4.0335     2.6893     3.7989     0.6200     2.2495     2.3594 
   H  47    4.0335     3.7989     2.6893     2.2495     0.6200     3.9421 
   H  48    3.7134     1.4558     4.9986     2.3594     4.5187     0.6200 
   H  49    3.7135     4.9986     1.4558     4.5187     2.3594     5.6622 
   H  50    4.4332     2.3593     4.9675     1.4559     3.8119     1.4559 
   H  51    4.4332     4.9675     2.3593     3.8119     1.4559     5.3471 
   H  52    3.5192     4.0700     5.7553     6.1105     6.9349     4.8211 
   H  53    2.8292     3.0779     5.1022     5.1295     6.0882     3.8229 
   H  54    3.6166     5.2053     5.3814     6.9932     7.0793     6.1656 
   H  55    2.9898     4.4304     4.9397     6.2635     6.5063     5.3784 
   H  56    5.1440     6.9067     6.5762     8.6203     8.4507     7.8832 
   H  57    4.4225     6.1217     5.9939     7.8660     7.8019     7.0920 
   H  58    6.3328     7.7730     8.0211     9.6554     9.7863     8.6659 
   H  59    7.5040     9.0944     8.9952    10.9178    10.8642    10.0158 
   H  60    8.1661     9.8502     9.5239    11.6259    11.4480    10.7916 
   H  61    7.6458     9.4542     8.8621    11.1483    10.8278    10.4275 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.8354     0.0000 
   C  27    1.0417     4.4109     0.0000 
   C  28    4.9649     4.8053     5.5436     0.0000 
   C  29    6.6633     6.1332     7.2730     1.7320     0.0000 
   C  30    6.5686     6.7491     7.2932     2.0000     1.0000     0.0000 
   C  31    7.6093     6.6265     8.1750     2.6457     1.0000     1.7320 
   C  32    7.5592     8.4092     8.4093     3.6055     2.6457     1.7320 
   C  33    9.3087     8.2119     9.8993     4.3589     2.6458     3.0000 
   C  34   10.0946     9.2014    10.7343     5.1962     3.4641     3.6056 
   C  35    9.5344     7.9058    10.0350     4.5826     3.0000     3.6055 
   C  36   10.5075     8.6485    10.9834     5.5677     4.0000     4.5826 
   C  37   11.0183     9.8469    11.6258     6.0828     4.3589     4.5826 
   C  38    8.7828    10.0936     9.7077     5.2915     4.3589     3.4641 
   C  39   11.2096     9.5930    11.7416     6.2450     4.5826     5.0000 
   C  40    9.7665    11.0503    10.6991     6.2450     5.1962     4.3589 
   H  41    3.3854     2.9112     3.6536     2.2406     3.9011     4.2301 
   H  42    3.5619     4.4177     4.2006     1.4156     3.1022     3.1102 
   H  43    2.7822     4.1198     3.4040     2.1829     3.8917     3.8982 
   H  44    4.7361     2.3594     4.8261     2.5359     3.7739     4.4143 
   H  45    1.4558     4.8261     2.3594     3.6594     5.3068     5.1426 
   H  46    3.9421     1.4558     3.2898     5.4123     6.9511     7.4120 
   H  47    2.3594     3.2898     1.4558     5.7194     7.4265     7.6390 
   H  48    5.6622     1.4559     5.4554     4.1643     5.1859     5.9425 
   H  49    0.6200     5.4554     1.4559     5.3100     6.9715     6.7947 
   H  50    5.3471     0.6200     4.8461     5.3711     6.6367     7.2910 
   H  51    1.4559     4.8461     0.6200     6.1580     7.8859     7.8885 
   H  52    6.7957     5.8052     7.3293     1.8397     0.6201     1.6200 
   H  53    6.1281     4.8053     6.5657     1.4158     1.4158     2.2901 
   H  54    6.3716     6.9996     7.1588     2.1943     1.5967     0.6200 
   H  55    5.9614     6.2286     6.6757     1.4332     1.0813     0.6200 
   H  56    7.4815     8.6913     8.3758     3.8981     3.1512     2.1828 
   H  57    6.9392     7.9107     7.7916     3.1102     2.4059     1.4156 
   H  58    8.9736     9.5714     9.8158     4.8212     3.5191     2.8292 
   H  59    9.8909    10.8943    10.7942     6.1022     4.9156     4.1517 
   H  60   10.3780    11.6472    11.3145     6.8428     5.7415     4.9340 
   H  61    9.6804    11.2385    10.6392     6.4446     5.5323     4.6403 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.9999     0.0000 
   C  33    1.7321     3.4641     0.0000 
   C  34    2.6458     3.6055     1.0000     0.0000 
   C  35    2.0000     4.3589     1.0000     1.7320     0.0000 
   C  36    3.0000     5.1961     1.7320     2.0000     1.0000     0.0000 
   C  37    3.4641     4.5826     1.7320     1.0000     2.0000     1.7320 
   C  38    4.5826     1.7321     4.5826     4.3590     5.5678     6.2450 
   C  39    3.6056     5.2915     2.0000     1.7320     1.7320     1.0000 
   C  40    5.2915     2.6458     5.0001     4.5826     6.0000     6.5575 
   H  41    4.6883     5.7451     6.4171     7.3223     6.4423     7.3665 
   H  42    4.0507     4.4225     5.7470     6.5470     5.9981     6.9830 
   H  43    4.8281     5.1441     6.5339     7.3422     6.7558     7.7335 
   H  44    4.3042     6.1038     5.9445     6.9184     5.7527     6.5861 
   H  45    6.2774     6.1039     7.9484     8.7008     8.2397     9.2269 
   H  46    7.5842     8.9654     9.2490    10.2160     9.0512     9.8553 
   H  47    8.2324     8.9655     9.9607    10.8645     9.9505    10.8458 
   H  48    5.5190     7.6629     7.0008     7.9998     6.6024     7.2909 
   H  49    7.9386     7.6629     9.6140    10.3641     9.8926    10.8758 
   H  50    7.0772     8.9680     8.6188     9.6145     8.2566     8.9561 
   H  51    8.7920     8.9680    10.5151    11.3456    10.6548    11.6034 
   H  52    0.8743     3.2380     2.6008     3.5191     2.7430     3.7288 
   H  53    1.8397     4.0130     3.5191     4.4726     3.4849     4.4186 
   H  54    2.3451     1.4156     3.4978     4.0024     4.1713     5.1332 
   H  55    2.0295     2.1828     3.4978     4.1713     4.0024     4.9969 
   H  56    3.5888     0.6200     4.0761     4.1713     4.9779     5.8077 
   H  57    2.9561     0.6200     3.7221     4.0024     4.5430     5.4395 
   H  58    3.4849     1.4158     3.2070     2.9436     4.2029     4.8399 
   H  59    4.9080     2.5121     4.4739     4.0019     5.4719     5.9890 
   H  60    5.7745     3.2380     5.3371     4.8213     6.3328     6.8180 
   H  61    5.7166     2.9083     5.5457     5.1725     6.5443     7.1345 

              C  37      C  38      C  39      C  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    5.1962     0.0000 
   C  39    1.0000     6.0828     0.0000 
   C  40    5.2915     1.0000     6.2450     0.0000 
   H  41    8.1473     7.3566     8.1671     8.3400     0.0000 
   H  42    7.4597     5.9534     7.6549     6.9482     1.5091     0.0000 
   H  43    8.2506     6.6126     8.4274     7.6120     1.3136     0.7971 
   H  44    7.6255     7.8120     7.4769     8.7496     1.4574     2.5974 
   H  45    9.6410     7.3531     9.8825     8.3424     2.5620     2.2455 
   H  46   10.9347    10.5745    10.7679    11.5604     3.2219     4.6507 
   H  47   11.6900    10.4117    11.6813    11.4116     3.5441     4.5599 
   H  48    8.5769     9.3876     8.2549    10.3011     2.8784     4.2220 
   H  49   11.3064     8.7904    11.5442     9.7600     3.8999     3.8946 
   H  50   10.2215    10.6627     9.9180    11.6124     3.5272     5.0315 
   H  51   12.2407    10.2285    12.3609    11.2150     4.2694     4.8057 
   H  52    4.3318     4.9341     4.4186     5.7415     3.8164     3.2553 
   H  53    5.2330     5.7415     5.2100     6.6019     2.9576     2.7170 
   H  54    4.9969     3.1022     5.4895     4.0507     4.3363     3.0609 
   H  55    5.1332     3.8917     5.4894     4.8281     3.6373     2.4902 
   H  56    5.1332     1.4156     5.8749     2.4060     5.9410     4.5425 
   H  57    4.9969     2.1829     5.6350     3.1512     5.1925     3.8348 
   H  58    3.7980     1.4158     4.6695     1.8397     7.0285     5.7762 
   H  59    4.6842     1.1766     5.6451     0.6200     8.2572     6.9175 
   H  60    5.4429     1.6200     6.4222     0.6200     8.9516     7.5657 
   H  61    5.9015     1.1766     6.8485     0.6200     8.4675     7.0337 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.7006     0.0000 
   H  45    1.5448     4.0183     0.0000 
   H  46    4.1250     3.3093     4.3451     0.0000 
   H  47    3.8218     4.3451     3.3093     1.9731     0.0000 
   H  48    4.1918     1.6658     5.2874     2.8788     4.5445     0.0000 
   H  49    3.1494     5.2874     1.6658     4.5445     2.8788     6.2667 
   H  50    4.7397     2.8787     5.4158     1.6658     3.6205     1.6657 
   H  51    4.0087     5.4158     2.8787     3.6205     1.6658     5.9661 
   H  52    4.0149     3.4635     5.4983     6.7244     7.3602     4.7621 
   H  53    3.3947     2.4674     4.9319     5.7460     6.4784     3.7831 
   H  54    3.8149     4.7100     4.9231     7.5541     7.6205     6.2967 
   H  55    3.2787     3.9226     4.5434     6.8365     7.0227     5.5009 
   H  56    5.2153     6.4292     6.0356     9.1589     9.0264     8.0272 
   H  57    4.5426     5.6372     5.4839     8.4142     8.3643     7.2308 
   H  58    6.5195     7.2253     7.5180    10.2309    10.3339     8.6995 
   H  59    7.6164     8.5659     8.4497    11.4774    11.4350    10.0766 
   H  60    8.2317     9.3374     8.9569    12.1728    12.0316    10.8751 
   H  61    7.6579     8.9725     8.2802    11.6758    11.4219    10.5573 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    5.9661     0.0000 
   H  51    1.6657     5.2371     0.0000 
   H  52    7.1496     6.2769     7.9477     0.0000 
   H  53    6.5384     5.2788     7.1855     1.0000     0.0000 
   H  54    6.5460     7.5634     7.7383     2.2128     2.7806     0.0000 
   H  55    6.2013     6.7852     7.2725     1.6310     2.0286     0.7970 
   H  56    7.5355     9.2657     8.9139     3.7599     4.4690     1.7320 
   H  57    7.0447     8.4809     8.3489     3.0232     3.6871     0.9351 
   H  58    9.0780    10.1039    10.3785     4.0131     4.9340     2.7170 
   H  59    9.9224    11.4416    11.3284     5.4279     6.3310     3.9246 
   H  60   10.3640    12.2052    11.8278     6.2701     7.1536     4.6497 
   H  61    9.6349    11.8132    11.1349     6.1022     6.9179     4.2642 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    2.5290     0.0000 
   H  57    1.7320     0.7970     0.0000 
   H  58    3.3946     1.6621     2.0354     0.0000 
   H  59    4.6701     2.4200     3.0828     1.4245     0.0000 
   H  60    5.4201     3.0232     3.7599     2.2901     0.8768     0.0000 
   H  61    5.0576     2.5476     3.3355     2.3470     1.2400     0.8768 

              H  61
              -----------
   H  61    0.0000 



ATOMIC CHARGES
   S   1   -0.1394548165
   F   2   -0.1983943224
   F   3   -0.1983943224
   F   4   -0.1992194516
   F   5   -0.1992194516
   F   6   -0.1992501002
   O   7   -0.4494404811
   O   8   -0.2264672086
   O   9   -0.4184436567
   O  10   -0.2482763838
   O  11   -0.2761007657
   N  12   -0.2670932365
   N  13   -0.3065250939
   C  14    0.0445939908
   C  15   -0.0290049350
   C  16   -0.0290049350
   C  17   -0.0137372205
   C  18   -0.0137372205
   C  19    0.1048365884
   C  20   -0.0573036677
   C  21   -0.0573036677
   C  22   -0.0537412211
   C  23   -0.0537412211
   C  24   -0.0614457661
   C  25   -0.0614457661
   C  26   -0.0611669520
   C  27   -0.0611669520
   C  28    0.4009716689
   C  29    0.1325607513
   C  30    0.0241149026
   C  31    0.3339623103
   C  32    0.0581585140
   C  33    0.2075539760
   C  34    0.2063578052
   C  35    0.2063578052
   C  36    0.2000557317
   C  37    0.2000557317
   C  38    0.2105315112
   C  39    0.1993125494
   C  40    0.0121685345
   H  41    0.0430859789
   H  42    0.0707292460
   H  43    0.0707292460
   H  44    0.0620668707
   H  45    0.0620668707
   H  46    0.0623704729
   H  47    0.0623704729
   H  48    0.0617671145
   H  49    0.0617671145
   H  50    0.0617762859
   H  51    0.0617762859
   H  52    0.0623692989
   H  53    0.1528765600
   H  54    0.0400335972
   H  55    0.0400335972
   H  56    0.0577248603
   H  57    0.0577248603
   H  58    0.1494779389
   H  59    0.0322465911
   H  60    0.0322465911
   H  61    0.0322465911


BOND ANGLES
  30    1   32   C3   S3   C3    120.001
  19    7   28   C3   O3   C2    120.001
  31    9   33   C2   O3  Car    119.998
  28   12   29   C2  Nam   C3    120.001
  28   12   53   C2  Nam   HC    120.002
  29   12   53   C3  Nam   HC    119.997
  32   13   38   C3  Nam   C2    119.998
  32   13   58   C3  Nam   HC    120.002
  38   13   58   C2  Nam   HC    120.000
  15   14   16  Car   C3  Car    108.001
  15   14   19  Car   C3   C3    126.001
  15   14   41  Car   C3   HC     63.004
  16   14   19  Car   C3   C3    125.998
  16   14   41  Car   C3   HC    171.005
  19   14   41   C3   C3   HC     62.997
  14   15   17   C3  Car  Car    108.001
  14   15   20   C3  Car  Car    131.118
  17   15   20  Car  Car  Car    120.881
  14   16   18   C3  Car  Car    107.992
  14   16   21   C3  Car  Car    131.121
  18   16   21  Car  Car  Car    120.886
  15   17   18  Car  Car  Car    108.000
  15   17   22  Car  Car  Car    120.889
  18   17   22  Car  Car  Car    131.111
  16   18   17  Car  Car  Car    108.006
  16   18   23  Car  Car  Car    120.879
  17   18   23  Car  Car  Car    131.116
   7   19   14   O3   C3   C3    120.001
   7   19   42   O3   C3   HC     80.004
   7   19   43   O3   C3   HC    160.002
  14   19   42   C3   C3   HC    159.996
  14   19   43   C3   C3   HC     79.997
  42   19   43   HC   C3   HC     79.999
  15   20   24  Car  Car  Car    119.563
  15   20   44  Car  Car   HC    120.211
  24   20   44  Car  Car   HC    120.226
  16   21   25  Car  Car  Car    119.563
  16   21   45  Car  Car   HC    120.211
  25   21   45  Car  Car   HC    120.226
  17   22   26  Car  Car  Car    119.553
  17   22   46  Car  Car   HC    120.226
  26   22   46  Car  Car   HC    120.221
  18   23   27  Car  Car  Car    119.558
  18   23   47  Car  Car   HC    120.222
  27   23   47  Car  Car   HC    120.221
  20   24   26  Car  Car  Car    119.556
  20   24   48  Car  Car   HC    120.227
  26   24   48  Car  Car   HC    120.216
  21   25   27  Car  Car  Car    119.556
  21   25   49  Car  Car   HC    120.227
  27   25   49  Car  Car   HC    120.216
  22   26   24  Car  Car  Car    119.558
  22   26   50  Car  Car   HC    120.225
  24   26   50  Car  Car   HC    120.217
  23   27   25  Car  Car  Car    119.558
  23   27   51  Car  Car   HC    120.225
  25   27   51  Car  Car   HC    120.217
   7   28    8   O3   C2   O2    120.001
   7   28   12   O3   C2  Nam    120.001
   8   28   12   O2   C2  Nam    119.999
  12   29   30  Nam   C3   C3    120.001
  12   29   31  Nam   C3   C2    120.001
  12   29   52  Nam   C3   HC     60.003
  30   29   31   C3   C3   C2    119.999
  30   29   52   C3   C3   HC    179.974
  31   29   52   C2   C3   HC     59.998
   1   30   29   S3   C3   C3    120.001
   1   30   54   S3   C3   HC     80.006
   1   30   55   S3   C3   HC    159.996
  29   30   54   C3   C3   HC    159.993
  29   30   55   C3   C3   HC     80.004
  54   30   55   HC   C3   HC     79.990
   9   31   10   O3   C2   O2    119.998
   9   31   29   O3   C2   C3    120.001
  10   31   29   O2   C2   C3    120.001
   1   32   13   S3   C3  Nam    120.001
   1   32   56   S3   C3   HC    159.993
   1   32   57   S3   C3   HC     80.004
  13   32   56  Nam   C3   HC     80.006
  13   32   57  Nam   C3   HC    159.996
  56   32   57   HC   C3   HC     79.990
   9   33   34   O3  Car  Car    119.998
   9   33   35   O3  Car  Car    120.001
  34   33   35  Car  Car  Car    120.001
   2   34   33    F  Car  Car    119.998
   2   34   37    F  Car  Car    120.001
  33   34   37  Car  Car  Car    120.001
   3   35   33    F  Car  Car    120.001
   3   35   36    F  Car  Car    120.001
  33   35   36  Car  Car  Car    119.999
   4   36   35    F  Car  Car    119.999
   4   36   39    F  Car  Car    120.001
  35   36   39  Car  Car  Car    120.001
   5   37   34    F  Car  Car    120.001
   5   37   39    F  Car  Car    120.001
  34   37   39  Car  Car  Car    119.999
  11   38   13   O2   C2  Nam    120.001
  11   38   40   O2   C2   C3    120.001
  13   38   40  Nam   C2   C3    119.998
   6   39   36    F  Car  Car    120.001
   6   39   37    F  Car  Car    119.999
  36   39   37  Car  Car  Car    120.001
  38   40   59   C2   C3   HC     90.000
  38   40   60   C2   C3   HC    179.974
  38   40   61   C2   C3   HC     90.000
  59   40   60   HC   C3   HC     90.000
  59   40   61   HC   C3   HC    179.974
  60   40   61   HC   C3   HC     90.000


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


CHIRAL ATOMS
  13   38   40   61    179.974