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6-(benzyloxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
6-(benzyloxycarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid ID: AN-35589
CAS:86060-82-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O	601103
FORMULA: C29H30N2O6
MASS: 502.5583
EXACT MASS: 502.2103867
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    4.3589     3.6056     0.0000 
   O   4    3.6055     3.6055     1.7320     0.0000 
   O   5    7.9373     6.2450     5.5677     7.2111     0.0000 
   O   6    7.5498     6.0000     4.3589     6.0828     1.7320     0.0000 
   N   7    1.7320     1.7321     2.6457     2.0000     6.9282     6.2450 
   N   8    6.2450     4.5826     4.0000     5.5677     1.7320     1.7320 
   C   9    1.7321     3.0000     6.0828     5.2915     9.1651     9.0000 
   C  10    2.0886     3.6779     6.3452     5.3007     9.9188     9.6219 
   C  11    2.6767     3.6779     6.9764     6.2696     9.6321     9.6219 
   C  12    3.0608     4.5663     7.3448     6.2821    10.7726    10.5507 
   C  13    3.3317     4.5663     7.6904     6.8112    10.6106    10.5507 
   C  14    1.0001     2.0000     5.1962     4.5826     8.1853     8.0000 
   C  15    3.2683     3.8195     7.3380     6.8512     9.3561     9.5318 
   C  16    2.0885     3.8195     5.9065     4.6540    10.0088     9.5318 
   C  17    3.8369     5.4539     7.9502     6.7218    11.6933    11.3854 
   C  18    4.3390     5.4539     8.6902     7.8486    11.3368    11.3854 
   C  19    3.0000     1.7321     2.0000     2.6457     5.1962     4.5826 
   C  20    4.2897     4.8370     8.3755     7.8838    10.1554    10.4349 
   C  21    3.1059     4.8370     6.6246     5.2091    10.9837    10.4349 
   C  22    2.6457     2.0000     1.7320     1.7320     6.0828     5.2915 
   C  23    4.7437     5.5701     9.0034     8.3388    11.1250    11.3316 
   C  24    3.8551     5.5701     7.6250     6.2431    11.7917    11.3316 
   C  25    4.0000     2.6458     1.7320     2.9999     4.3589     3.6056 
   C  26    4.5826     3.0000     2.6458     4.0000     3.4641     3.0000 
   C  27    1.0000     1.0001     3.4641     2.9999     7.0000     6.5574 
   C  28    5.5678     4.0000     3.0000     4.5826     2.6457     2.0000 
   C  29    3.4641     3.0000     1.0000     1.0000     6.2450     5.1962 
   C  30    7.2111     5.5678     4.5826     6.2450     1.0000     1.0000 
   C  31    8.8882     7.2111     6.2450     7.9372     1.0000     2.0000 
   C  32    9.6437     7.9373     7.2111     8.8882     1.7321     3.0000 
   C  33    9.5394     7.8102     7.5499     9.1651     2.0000     3.6055 
   C  34   10.5830     8.8882     7.9373     9.6437     2.6458     3.6056 
   C  35   10.3923     8.6602     8.5440    10.1489     3.0000     4.5826 
   C  36   11.3578     9.6437     8.8882    10.5830     3.4641     4.5826 
   C  37   11.2694     9.5394     9.1651    10.8166     3.6056     5.0000 
   H  38    1.2582     2.7741     5.6051     4.7228     9.0128     8.7360 
   H  39    1.0813     1.4332     4.8211     4.3997     7.5715     7.4204 
   H  40    1.5968     2.1943     5.6148     5.1245     8.1849     8.1307 
   H  41    3.1407     3.4169     6.9953     6.6425     8.7681     8.9911 
   H  42    1.7040     3.4169     5.2965     4.0351     9.5289     8.9911 
   H  43    4.7843     5.9928     9.1430     8.2201    11.9343    11.9518 
   H  44    4.4126     5.9928     8.5640     7.3417    12.2173    11.9518 
   H  45    3.1671     1.6279     2.5068     3.2656     4.8210     4.3997 
   H  46    2.4267     1.1266     2.5068     2.8113     5.6148     5.1245 
   H  47    4.7128     5.0756     8.6607     8.2738    10.0908    10.4727 
   H  48    3.3698     5.0756     6.5150     5.0039    11.1145    10.4727 
   H  49    2.2146     1.3800     2.2901     2.2901     6.0633     5.4428 
   H  50    5.3634     6.1613     9.6153     8.9587    11.6111    11.8696 
   H  51    4.4379     6.1613     8.0772     6.6313    12.3677    11.8697 
   H  52    3.9399     2.8113     1.1267     2.4267     4.8281     3.8982 
   H  53    4.5875     3.2657     1.6278     3.1671     4.0507     3.1102 
   H  54    4.8384     3.1670     3.2656     4.5874     3.1022     2.9561 
   H  55    4.0630     2.4267     2.8113     3.9399     3.8917     3.5889 
   H  56    1.8396     2.2901     2.8292     1.7732     7.4716     6.7056 
   H  57    5.3983     3.9399     2.4267     4.0630     3.1512     2.1944 
   H  58    6.1177     4.5875     3.1671     4.8384     2.4059     1.4332 
   H  59    6.1257     4.4186     4.3433     5.8193     1.8397     2.2900 
   H  60    4.8707     4.2100     0.6200     1.8397     5.8193     4.4726 
   H  61    8.6244     6.9829     5.7556     7.4663     1.0812     1.4331 
   H  62    9.3908     7.7334     6.5415     8.2566     1.5967     2.1943 
   H  63    8.9914     7.2598     7.1975     8.7718     1.7733     3.4849 
   H  64   10.7175     9.0479     7.8437     9.5668     2.8292     3.4849 
   H  65   10.4108     8.6824     8.8161    10.3790     3.3533     5.0104 
   H  66   11.9334    10.2247     9.3512    11.0591     4.0131     5.0104 
   H  67   11.7968    10.0650     9.7747    11.4194     4.2100     5.6199 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.1962     0.0000 
   C   9    3.4641     7.5498     0.0000 
   C  10    3.7046     8.2594     1.0000     0.0000 
   C  11    4.3965     8.0880     1.0000     1.6180     0.0000 
   C  12    4.7031     9.1414     1.6180     0.9999     1.6180     0.0000 
   C  13    5.0580     9.0462     1.6180     1.6180     0.9999     1.0000 
   C  14    2.6458     6.5574     1.0000     1.7820     1.7820     2.5876 
   C  15    4.8897     7.9138     1.8587     2.6436     1.0416     2.6082 
   C  16    3.3569     8.3036     1.8588     1.0417     2.6437     1.7760 
   C  17    5.3516    10.0354     2.6083     1.7761     2.6437     1.0417 
   C  18    6.0704     9.8288     2.6083     2.6436     1.7760     1.8587 
   C  19    1.7320     3.4641     4.5826     5.0881     5.3565     6.0499 
   C  20    5.9289     8.7828     2.7661     3.3791     1.8001     3.0556 
   C  21    4.2002     9.2678     2.7661     1.8002     3.3792     2.0694 
   C  22    1.0000     4.3589     4.3589     4.6797     5.2445     5.6742 
   C  23    6.4550     9.7078     3.0557     3.3792     2.0694     2.7662 
   C  24    5.1368    10.0936     3.0557     2.0694     3.3792     1.8002 
   C  25    2.6457     2.6458     5.5678     6.0881     6.3141     7.0483 
   C  26    3.4641     1.7320     6.0000     6.6373     6.6373     7.5554 
   C  27    1.0000     5.2915     2.6458     3.0883     3.5129     4.0554 
   C  28    4.3589     1.0000     7.0000     7.6308     7.6308     8.5534 
   C  29    1.7320     4.5826     5.1962     5.3932     6.1232     6.3929 
   C  30    6.0828     1.0000     8.5440     9.2409     9.0880    10.1313 
   C  31    7.8102     2.6457    10.1489    10.8884    10.6280    11.7527 
   C  32    8.6603     3.4641    10.8167    11.5995    11.2312    12.4310 
   C  33    8.7178     3.6056    10.5830    11.4176    10.9156    12.2007 
   C  34    9.5394     4.3589    11.7898    12.5588    12.2195    13.4018 
   C  35    9.6437     4.5826    11.3578    12.2209    11.6335    12.9716 
   C  36   10.3923     5.1962    12.4900    13.2933    12.8648    14.1072 
   C  37   10.4403     5.2915    12.2882    13.1349    12.5902    13.9047 
   H  38    2.9634     7.3566     0.6201     0.9064     1.6154     1.8211 
   H  39    2.4059     5.9534     1.5967     2.3986     2.2510     3.2016 
   H  40    3.1512     6.6126     1.0812     2.0508     1.4934     2.6727 
   H  41    4.6514     7.3531     2.0230     2.9362     1.4559     3.0736 
   H  42    2.7776     7.8120     2.0230     1.4559     2.9362     2.3299 
   H  43    6.5062    10.4117     3.0736     2.9362     2.3300     2.0231 
   H  44    5.9578    10.5745     3.0736     2.3300     2.9362     1.4559 
   H  45    2.1829     3.1021     4.6148     5.2249     5.3034     6.1514 
   H  46    1.4156     3.8917     3.9716     4.5079     4.7368     5.4584 
   H  47    6.2941     8.7904     3.2869     3.9631     2.3594     3.6741 
   H  48    4.2317     9.3875     3.2869     2.3594     3.9631     2.6893 
   H  49    0.8743     4.3318     3.8787     4.2952     4.7240     5.2748 
   H  50    7.0734    10.2285     3.6740     3.9630     2.6892     3.2868 
   H  51    5.6472    10.6627     3.6741     2.6893     3.9631     2.3594 
   H  52    2.4059     3.1512     5.5908     6.0172     6.4020     6.9996 
   H  53    3.1512     2.4059     6.1774     6.6758     6.9322     7.6433 
   H  54    3.8917     1.4156     6.1380     6.8442     6.6983     7.7266 
   H  55    3.1022     2.1829     5.4215     6.0914     6.0348     6.9925 
   H  56    0.6200     5.7415     3.5192     3.5883     4.4964     4.5839 
   H  57    4.0506     1.5968     6.9193     7.4827     7.6136     8.4318 
   H  58    4.8281     1.0813     7.5856     8.1922     8.2340     9.1259 
   H  59    5.2330     0.6200     7.3256     8.0862     7.8004     8.9338 
   H  60    3.1407     4.3433     6.6018     6.8075     7.5158     7.8069 
   H  61    7.4596     2.4059     9.9557    10.6564    10.4848    11.5455 
   H  62    8.2506     3.1512    10.6912    11.4106    11.1930    12.2886 
   H  63    8.2283     3.2069     9.9992    10.8451    10.3154    11.6161 
   H  64    9.5919     4.4726    11.9885    12.7257    12.4609    13.5923 
   H  65    9.7593     4.8212    11.2926    12.1810    11.5164    12.8984 
   H  66   10.9337     5.7415    13.0868    13.8818    13.4720    14.7033 
   H  67   11.0075     5.8808    12.7736    13.6353    13.0450    14.3873 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5876     0.0000 
   C  15    1.7759     2.2729     0.0000 
   C  16    2.6083     2.2730     3.6489     0.0000 
   C  17    1.8588     3.5285     3.5958     2.0693     0.0000 
   C  18    1.0416     3.5285     2.0693     3.5958     2.3699     0.0000 
   C  19    6.1914     3.6056     5.5512     4.9493     6.8310     7.1252 
   C  20    2.0693     3.3014     1.0415     4.4192     3.9012     1.8002 
   C  21    3.0557     3.3015     4.4192     1.0415     1.8002     3.9012 
   C  22    5.9716     3.4641     5.6232     4.3566     6.3472     6.9640 
   C  23    1.8002     3.8167     1.8001     4.3973     3.3969     1.0417 
   C  24    2.7662     3.8167     4.3972     1.8001     1.0416     3.3968 
   C  25    7.1701     4.5826     6.4441     5.9335     7.8301     8.0880 
   C  26    7.5554     5.0000     6.6123     6.6123     8.4075     8.4075 
   C  27    4.2636     1.7321     3.9234     3.0121     4.8341     5.2415 
   C  28    8.5534     6.0000     7.5785     7.5785     9.3986     9.3986 
   C  29    6.7871     4.3589     6.5678     4.9168     6.9684     7.8021 
   C  30   10.0455     7.5498     8.9073     9.2553    11.0162    10.8283 
   C  31   11.6044     9.1651    10.3560    10.9493    12.6641    12.3357 
   C  32   12.2203     9.8489    10.8831    11.7219    13.3700    12.9012 
   C  33   11.9134     9.6437    10.4846    11.6279    13.1714    12.5326 
   C  34   13.2065    10.8167    11.8808    12.6536    14.3319    13.8956 
   C  35   12.6334    10.4403    11.1410    12.4789    13.9593    13.2037 
   C  36   13.8595    11.5326    12.4639    13.4399    15.0592    14.5038 
   C  37   13.5897    11.3578    12.1175    13.3579    14.8832    14.1769 
   H  38    2.1027     0.9064     2.4608     1.4226     2.6808     3.1313 
   H  39    3.1347     0.6200     2.5212     2.8114     4.1485     4.0255 
   H  40    2.4336     0.6199     1.7409     2.7361     3.6832     3.2668 
   H  41    2.3299     2.1494     0.6201     3.8791     4.0934     2.6893 
   H  42    3.0736     2.1494     3.8790     0.6200     2.6893     4.0933 
   H  43    1.4559     4.0335     2.6892     3.7990     2.2496     0.6200 
   H  44    2.0231     4.0335     3.7989     2.6893     0.6200     2.2495 
   H  45    6.1928     3.6167     5.3815     5.2054     6.9933     7.0794 
   H  46    5.5769     2.9898     4.9397     4.4304     6.2635     6.5063 
   H  47    2.6893     3.7134     1.4558     4.9986     4.5187     2.3594 
   H  48    3.6741     3.7134     4.9985     1.4558     2.3593     4.5186 
   H  49    5.4967     2.9435     5.0482     4.0943     6.0136     6.4674 
   H  50    2.3593     4.4332     2.3593     4.9675     3.8119     1.4559 
   H  51    3.2869     4.4332     4.9675     2.3593     1.4559     3.8119 
   H  52    7.2074     4.6339     6.6283     5.7584     7.7214     8.1620 
   H  53    7.7831     5.1957     7.0622     6.4813     8.4069     8.7055 
   H  54    7.6472     5.1440     6.5762     6.9067     8.6203     8.4507 
   H  55    6.9622     4.4225     5.9939     6.1217     7.8660     7.8019 
   H  56    5.0547     2.8292     5.1021     3.0779     5.1294     6.0882 
   H  57    8.5039     5.9239     7.6460     7.3489     9.2338     9.3892 
   H  58    9.1492     6.5860     8.1953     8.1003     9.9539    10.0042 
   H  59    8.7754     6.3470     7.5574     8.2068     9.8593     9.5161 
   H  60    8.1987     5.7415     7.9127     6.3033     8.3641     9.2096 
   H  61   11.4480     8.9627    10.2720    10.6629    12.4317    12.2161 
   H  62   12.1642     9.7024    10.9424    11.4381    13.1866    12.9105 
   H  63   11.3140     9.0678     9.8727    11.0793    12.5932    11.9235 
   H  64   13.4398    11.0047    12.1679    12.7710    14.5016    14.1607 
   H  65   12.5154    10.3992    10.9758    12.4894    13.9002    13.0441 
   H  66   14.4657    12.1254    13.0788    14.0120    15.6501    15.1164 
   H  67   14.0450    11.8551    12.5403    13.8845    15.3748    14.6054 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.5686     0.0000 
   C  21    5.8644     5.0547     0.0000 
   C  22    1.0000     6.6633     5.1855     0.0000 
   C  23    7.2933     1.0417     4.8355     7.2730     0.0000 
   C  24    6.7491     4.8354     1.0417     6.1332     4.4110     0.0000 
   C  25    1.0000     7.4428     6.8293     1.7320     8.2111     7.7318 
   C  26    1.7321     7.5592     7.5592     2.6458     8.4093     8.4093 
   C  27    2.0000     4.9649     3.9868     1.7320     5.5436     4.8053 
   C  28    2.6458     8.5082     8.5083     3.4641     9.3779     9.3779 
   C  29    1.7320     7.6093     5.6246     1.0000     8.1751     6.6265 
   C  30    4.3589     9.7665    10.2049     5.1962    10.6991    11.0503 
   C  31    6.0828    11.1526    11.9118     6.9282    12.1241    12.7387 
   C  32    6.9283    11.6244    12.7040     7.8103    12.6210    13.4985 
   C  33    7.0000    11.1636    12.6351     7.9373    12.1801    13.3759 
   C  34    7.8103    12.6244    13.6250     8.6603    13.6206    14.4375 
   C  35    7.9373    11.7632    13.4962     8.8882    12.7926    14.2074 
   C  36    8.6603    13.1576    14.4272     9.5394    14.1709    15.2110 
   C  37    8.7178    12.7523    14.3665     9.6437    13.7797    15.1023 
   H  38    4.2301     3.3854     2.4241     3.9011     3.6537     2.9112 
   H  39    3.1102     3.5619     3.8511     3.1022     4.2007     4.4177 
   H  40    3.8982     2.7822     3.7300     3.8917     3.4040     4.1198 
   H  41    5.1426     1.4558     4.7362     5.3069     2.3594     4.8262 
   H  42    4.4143     4.7361     1.4558     3.7739     4.8262     2.3594 
   H  43    7.6391     2.3593     3.9422     7.4265     1.4558     3.2899 
   H  44    7.4120     3.9421     2.3594     6.9511     3.2899     1.4558 
   H  45    0.6200     6.3717     6.1657     1.5968     7.1589     6.9997 
   H  46    0.6200     5.9614     5.3784     1.0813     6.6757     6.2286 
   H  47    6.7947     0.6200     5.6622     6.9715     1.4558     5.4554 
   H  48    5.9425     5.6621     0.6199     5.1859     5.4554     1.4558 
   H  49    0.8743     6.0855     4.9952     0.6201     6.7276     5.8922 
   H  50    7.8885     1.4559     5.3471     7.8859     0.6199     4.8461 
   H  51    7.2910     5.3471     1.4559     6.6367     4.8462     0.6200 
   H  52    1.0812     7.6483     6.6007     1.4155     8.3616     7.5425 
   H  53    1.5967     8.0583     7.3511     2.1829     8.8307     8.2747 
   H  54    2.1828     7.4815     7.8832     3.1512     8.3758     8.6913 
   H  55    1.4156     6.9392     7.0920     2.4059     7.7916     7.9107 
   H  56    2.2900     6.1280     3.8229     1.4158     6.5657     4.8053 
   H  57    2.4059     8.6088     8.2425     3.1021     9.4372     9.1473 
   H  58    3.1512     9.1276     9.0094     3.8917     9.9943     9.9003 
   H  59    3.5192     8.3899     9.1964     4.4726     9.3395     9.9801 
   H  60    2.6199     8.9524     6.9608     2.2900     9.5564     7.9792 
   H  61    5.7469    11.1058    11.6050     6.5469    12.0560    12.4596 
   H  62    6.5339    11.7501    12.3867     7.3421    12.7160    13.2328 
   H  63    6.5242    10.5459    12.0928     7.4796    11.5636    12.8171 
   H  64    7.8743    12.9426    13.7240     8.6824    13.9256    14.5639 
   H  65    8.0774    11.5536    13.5162     9.0479    12.5894    14.1926 
   H  66    9.2024    13.7761    14.9934    10.0650    14.7886    15.7880 
   H  67    9.2900    13.1441    14.8987    10.2247    14.1770    15.6180 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    3.0000     3.6056     0.0000 
   C  28    1.7321     1.0000     4.5826     0.0000 
   C  29    2.0000     3.0000     2.6457     3.6056     0.0000 
   C  30    3.4641     2.6457     6.2450     1.7320     5.2915     0.0000 
   C  31    5.1962     4.3589     7.9373     3.4641     7.0000     1.7320 
   C  32    6.0828     5.1962     8.7178     4.3589     7.9373     2.6458 
   C  33    6.2450     5.2915     8.6603     4.5826     8.1854     3.0000 
   C  34    6.9283     6.0828     9.6437     5.1962     8.7178     3.4641 
   C  35    7.2111     6.2450     9.5394     5.5677     9.1651     4.0000 
   C  36    7.8103     6.9282    10.4403     6.0828     9.6437     4.3589 
   C  37    7.9373     7.0000    10.3923     6.2450     9.8489     4.5826 
   H  38    5.2279     5.7451     2.2406     6.7412     4.6883     8.3400 
   H  39    4.0630     4.4225     1.4156     5.4215     4.0507     6.9482 
   H  40    4.8385     5.1441     2.1829     6.1381     4.8281     7.6120 
   H  41    5.9978     6.1039     3.6595     7.0558     6.2774     8.3424 
   H  42    5.3864     6.1039     2.5359     7.0558     4.3042     8.7496 
   H  43    8.6126     8.9655     5.7194     9.9600     8.2324    11.4116 
   H  44    8.4119     8.9655     5.4123     9.9600     7.5842    11.5604 
   H  45    1.0812     1.4155     2.1944     2.4059     2.3451     4.0506 
   H  46    1.5967     2.1829     1.4332     3.1512     2.0295     4.8281 
   H  47    7.6259     7.6629     5.3100     8.5852     7.9386     9.7600 
   H  48    6.8774     7.6629     4.1643     8.5852     5.5190    10.3010 
   H  49    1.8397     2.6008     1.2346     3.5191     1.6200     5.2330 
   H  50    8.7968     8.9680     6.1580     9.9287     8.7920    11.2150 
   H  51    8.2651     8.9680     5.3711     9.9287     7.0772    11.6124 
   H  52    0.6199     1.5968     2.9560     2.1829     1.4332     3.8917 
   H  53    0.6200     1.0813     3.5889     1.4156     2.1943     3.1022 
   H  54    1.5967     0.6199     3.8981     1.0812     3.5888     2.4060 
   H  55    1.0813     0.6200     3.1102     1.5967     2.9561     3.1512 
   H  56    3.1407     4.0130     1.4157     4.8708     1.8397     6.6018 
   H  57    1.4155     1.0812     4.3997     0.6200     3.1102     2.1829 
   H  58    2.1829     1.5967     5.1245     0.6200     3.8981     1.4156 
   H  59    2.8292     1.8396     5.2100     1.4157     4.8212     1.4158 
   H  60    2.2900     3.1408     4.0130     3.3533     1.4158     4.8212 
   H  61    4.8210     4.0506     7.6548     3.1021     6.5507     1.4155 
   H  62    5.6148     4.8281     8.4274     3.8917     7.3455     2.1829 
   H  63    5.8142     4.8399     8.1293     4.2029     7.7823     2.7431 
   H  64    6.9559     6.1648     9.7593     5.2330     8.6686     3.5191 
   H  65    7.4071     6.4221     9.5919     5.8193     9.3864     4.3433 
   H  66    8.3334     7.4716    11.0075     6.6018    10.1333     4.8708 
   H  67    8.5255     7.5792    10.9336     6.8428    10.4481     5.1927 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0001     0.0000 
   C  33    1.7321     1.0000     0.0000 
   C  34    1.7321     1.0000     1.7320     0.0000 
   C  35    2.6458     1.7320     1.0000     2.0000     0.0000 
   C  36    2.6458     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  37    3.0000     2.0000     1.7320     1.7320     1.0000     1.0000 
   H  38    9.9834    10.6932    10.5158    11.6525    11.3251    12.3877 
   H  39    8.5535     9.2311     9.0238    10.2004     9.8224    10.9132 
   H  40    9.1765     9.8111     9.5443    10.7923    10.3026    11.4684 
   H  41    9.7676    10.2806     9.8715    11.2791    10.5228    11.8533 
   H  42   10.4559    11.2504    11.1932    12.1696    12.0636    12.9747 
   H  43   12.9325    13.5075    13.1466    14.5008    13.8215    15.1154 
   H  44   13.1941    13.8818    13.6566    14.8502    14.4264    15.5611 
   H  45    5.7469     6.5469     6.5507     7.4597     7.4664     8.2754 
   H  46    6.5338     7.3421     7.3455     8.2506     8.2566     9.0712 
   H  47   11.0820    11.5055    10.9980    12.5045    11.5551    12.9972 
   H  48   12.0215    12.8428    12.8208    13.7450    13.7037    14.5720 
   H  49    6.9559     7.7952     7.8437     8.6824     8.7695     9.5270 
   H  50   12.6084    13.0772    12.6056    14.0772    13.1887    14.6017 
   H  51   13.3084    14.0793    13.9709    15.0127    14.8087    15.7954 
   H  52    5.6148     6.5339     6.7558     7.3422     7.7335     8.2506 
   H  53    4.8211     5.7470     5.9981     6.5470     6.9830     7.4597 
   H  54    4.0507     4.8212     4.8264     5.7470     5.7557     6.5470 
   H  55    4.8281     5.6148     5.6193     6.5339     6.5415     7.3421 
   H  56    8.3333     9.2024     9.2900    10.0650    10.2247    10.9336 
   H  57    3.8917     4.8282     5.1245     5.6149     6.1177     6.5339 
   H  58    3.1022     4.0507     4.3998     4.8211     5.3984     5.7470 
   H  59    2.8292     3.5192     3.4849     4.4727     4.4187     5.2330 
   H  60    6.4221     7.4071     7.8169     8.0774     8.8161     9.0479 
   H  61    0.6200     1.5969     2.3452     2.1830     3.2657     3.1513 
   H  62    0.6200     1.0813     2.0295     1.4156     2.8113     2.4059 
   H  63    1.8397     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  64    1.8397     1.4158     2.2901     0.6201     2.6200     1.4158 
   H  65    3.1408     2.2900     1.4157     2.6199     0.6200     2.2900 
   H  66    3.1408     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  67    3.6200     2.6199     2.2900     2.2900     1.4158     1.4157 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38   12.2350     0.0000 
   H  39   10.7384     1.5091     0.0000 
   H  40   11.2409     1.3136     0.7971     0.0000 
   H  41   11.5003     2.5621     2.2455     1.5449     0.0000 
   H  42   12.9251     1.4574     2.5974     2.7006     4.0184     0.0000 
   H  43   14.7938     3.5441     4.5599     3.8219     3.3093     4.3451 
   H  44   15.3605     3.2219     4.6507     4.1250     4.3451     3.3093 
   H  45    8.2784     4.3364     3.0610     3.8150     4.9232     4.7101 
   H  46    9.0740     3.6373     2.4902     3.2787     4.5435     3.9226 
   H  47   12.5502     3.8999     3.8946     3.1494     1.6658     5.2874 
   H  48   14.5526     2.8783     4.2219     4.1917     5.2874     1.6658 
   H  49    9.5668     3.4685     2.5340     3.3298     4.7112     3.5484 
   H  50   14.1809     4.2694     4.8057     4.0087     2.8787     5.4158 
   H  51   15.6988     3.5272     5.0315     4.7397     5.4159     2.8787 
   H  52    8.4274     5.1937     4.1672     4.9604     6.2238     5.1834 
   H  53    7.6549     5.8249     4.6813     5.4581     6.6114     5.9200 
   H  54    6.5508     5.9410     4.5425     5.2153     6.0356     6.4292 
   H  55    7.3455     5.1925     3.8348     4.5426     5.4840     5.6372 
   H  56   11.0075     2.9576     2.7169     3.3946     4.9319     2.4674 
   H  57    6.7558     6.6111     5.3730     6.1230     7.1530     6.8014 
   H  58    5.9981     7.3090     6.0150     6.7407     7.6748     7.5629 
   H  59    5.2100     7.1799     5.7325     6.3474     6.9801     7.7457 
   H  60    9.3864     6.1019     5.3920     6.1816     7.5848     5.6863 
   H  61    3.5889     9.7555     8.3593     9.0145     9.6967    10.1508 
   H  62    2.9561    10.5075     9.0946     9.7329    10.3579    10.9317 
   H  63    2.2901     9.9456     8.4484     8.9546     9.2587    10.6567 
   H  64    2.2901    11.8210    10.3932    11.0136    11.5738    12.2686 
   H  65    1.4158    11.2938     9.7855    10.2257    10.3558    12.0979 
   H  66    1.4158    12.9758    11.5065    12.0699    12.4689    13.5393 
   H  67    0.6200    12.7388    11.2369    11.7181    11.9213    13.4623 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.9732     0.0000 
   H  45    7.6206     7.5542     0.0000 
   H  46    7.0227     6.8365     0.7971     0.0000 
   H  47    2.8787     4.5445     6.5461     6.2013     0.0000 
   H  48    4.5445     2.8787     6.2968     5.5008     6.2666     0.0000 
   H  49    6.9522     6.6043     1.3134     0.5869     6.3770     5.0682 
   H  50    1.6657     3.6205     7.7384     7.2725     1.6657     5.9660 
   H  51    3.6206     1.6658     7.5635     6.7852     5.9661     1.6657 
   H  52    8.6610     8.3177     1.4514     1.6888     7.8755     6.5967 
   H  53    9.2276     8.9941     1.6888     2.2063     8.2341     7.3680 
   H  54    9.0264     9.1589     1.7320     2.5290     7.5355     8.0271 
   H  55    8.3643     8.4142     0.9350     1.7320     7.0447     7.2308 
   H  56    6.4784     5.7459     2.7806     2.0285     6.5383     3.7831 
   H  57    9.9326     9.8105     2.3120     2.9752     8.7290     8.2790 
   H  58   10.5618    10.5221     2.9752     3.6917     9.2050     9.0595 
   H  59   10.1096    10.3798     3.0690     3.8653     8.3640     9.3562 
   H  60    9.6459     8.9817     3.1204     3.1205     9.2505     6.8030 
   H  61   12.8040    12.9757     5.4610     6.2331    11.0697    11.6873 
   H  62   13.5041    13.7244     6.2331     7.0108    11.6875    12.4759 
   H  63   12.5382    13.0720     6.0506     6.8410    10.3783    12.2933 
   H  64   14.7602    15.0332     7.5657     8.3466    12.8478    13.8166 
   H  65   13.6636    14.3492     7.5764     8.3563    11.3166    13.7501 
   H  66   15.7274    16.1561     8.8336     9.6278    13.6170    15.1274 
   H  67   15.2238    15.8421     8.8382     9.6320    12.9199    15.0971 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    7.3363     0.0000 
   H  51    6.4268     5.2371     0.0000 
   H  52    1.7254     8.9601     8.0509     0.0000 
   H  53    2.3955     9.4158     8.7958     0.7971     0.0000 
   H  54    3.0174     8.9139     9.2657     2.2063     1.6888     0.0000 
   H  55    2.2280     8.3489     8.4809     1.6888     1.4515     0.7970 
   H  56    1.4674     7.1855     5.2788     2.8161     3.5955     4.4689 
   H  57    3.2552    10.0049     9.6801     1.7320     0.9350     1.4515 
   H  58    4.0148    10.5467    10.4409     2.5291     1.7320     1.6889 
   H  59    4.3589     9.8426    10.5627     3.3946     2.7169     1.3414 
   H  60    2.8736    10.1709     8.4031     1.7102     2.0749     3.7573 
   H  61    6.6208    12.5591    13.0183     5.1961     4.3990     3.8190 
   H  62    7.4081    13.2056    13.7952     5.9932     5.1962     4.5665 
   H  63    7.3542    11.9871    13.4154     6.3492     5.6129     4.3418 
   H  64    8.7486    14.3980    15.1291     7.3282     6.5313     5.8840 
   H  65    8.8881    12.9637    14.7999     7.9536     7.2260     5.8978 
   H  66   10.0724    15.2207    16.3693     8.7550     7.9605     7.1102 
   H  67   10.1333    14.5618    16.2181     9.0238     8.2551     7.1158 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.6870     0.0000 
   H  57    1.6888     4.5177     0.0000 
   H  58    2.2063     5.3074     0.7971     0.0000 
   H  59    2.1355     5.8080     2.0354     1.6620     0.0000 
   H  60    3.3699     3.2380     2.7466     3.4184     4.7431     0.0000 
   H  61    4.5664     7.9604     3.4641     2.6670     2.7169     5.8976 
   H  62    5.3282     8.7550     4.2612     3.4641     3.3946     6.6668 
   H  63    5.1262     8.8105     4.7741     4.0921     3.0074     7.5029 
   H  64    6.6547    10.0957     5.5966     4.7998     4.6667     7.9372 
   H  65    6.6668    10.3524     6.3937     5.7093     4.5826     9.1223 
   H  66    7.9028    11.4662     7.0292     6.2362     5.8081     9.4828 
   H  67    7.9079    11.5800     7.3612     6.6082     5.7745    10.0016 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    2.3981     2.2860     0.0000 
   H  64    2.1356     1.3414     2.8059     0.0000 
   H  65    3.7574     3.3699     1.6199     3.2400     0.0000 
   H  66    3.5956     2.8161     3.2400     1.6200     2.8059     0.0000 
   H  67    4.2080     3.5650     2.8059     2.8059     1.6200     1.6199 

              H  67
              -----------
   H  67    0.0000 



ATOMIC CHARGES
   O   1   -0.4494407007
   O   2   -0.2264675606
   O   3   -0.4793262868
   O   4   -0.2489128482
   O   5   -0.4456351596
   O   6   -0.2264761522
   N   7   -0.2679183786
   N   8   -0.2811147445
   C   9    0.0445939908
   C  10   -0.0290049350
   C  11   -0.0290049350
   C  12   -0.0137372205
   C  13   -0.0137372205
   C  14    0.1048365871
   C  15   -0.0573036677
   C  16   -0.0573036677
   C  17   -0.0537412211
   C  18   -0.0537412211
   C  19   -0.0239539644
   C  20   -0.0614457661
   C  21   -0.0614457661
   C  22    0.1230591228
   C  23   -0.0611669520
   C  24   -0.0611669520
   C  25   -0.0494463707
   C  26   -0.0372132889
   C  27    0.4009474933
   C  28    0.0147188039
   C  29    0.3253548146
   C  30    0.4005844123
   C  31    0.1191101860
   C  32   -0.0102519686
   C  33   -0.0553572466
   C  34   -0.0553572466
   C  35   -0.0613951753
   C  36   -0.0613951753
   C  37   -0.0617390150
   H  38    0.0430859789
   H  39    0.0707292460
   H  40    0.0707292460
   H  41    0.0620668707
   H  42    0.0620668707
   H  43    0.0623704729
   H  44    0.0623704729
   H  45    0.0288426915
   H  46    0.0288426915
   H  47    0.0617671145
   H  48    0.0617671145
   H  49    0.0615185965
   H  50    0.0617762859
   H  51    0.0617762859
   H  52    0.0266466567
   H  53    0.0266466567
   H  54    0.0280297161
   H  55    0.0280297161
   H  56    0.1528457315
   H  57    0.0462915107
   H  58    0.0462915107
   H  59    0.1519932488
   H  60    0.2951129843
   H  61    0.0749159985
   H  62    0.0749159985
   H  63    0.0621359049
   H  64    0.0621359049
   H  65    0.0617677771
   H  66    0.0617677771
   H  67    0.0617583660


BOND ANGLES
  14    1   27   C3   O3   C2    119.998
  29    3   60   C2   O3   HO    120.002
  30    5   31   C2   O3   C3    120.001
  22    7   27   C3  Nam   C2    120.001
  22    7   56   C3  Nam   HC    120.002
  27    7   56   C2  Nam   HC    119.998
  28    8   30   C3  Nam   C2    120.001
  28    8   59   C3  Nam   HC    119.998
  30    8   59   C2  Nam   HC    120.002
  10    9   11  Car   C3  Car    107.997
  10    9   14  Car   C3   C3    126.001
  10    9   38  Car   C3   HC     63.000
  11    9   14  Car   C3   C3    126.001
  11    9   38  Car   C3   HC    170.998
  14    9   38   C3   C3   HC     63.001
   9   10   12   C3  Car  Car    108.001
   9   10   16   C3  Car  Car    131.119
  12   10   16  Car  Car  Car    120.880
   9   11   13   C3  Car  Car    108.001
   9   11   15   C3  Car  Car    131.118
  13   11   15  Car  Car  Car    120.881
  10   12   13  Car  Car  Car    108.000
  10   12   17  Car  Car  Car    120.884
  13   12   17  Car  Car  Car    131.116
  11   13   12  Car  Car  Car    108.000
  11   13   18  Car  Car  Car    120.889
  12   13   18  Car  Car  Car    131.111
   1   14    9   O3   C3   C3    119.998
   1   14   39   O3   C3   HC     79.998
   1   14   40   O3   C3   HC    160.007
   9   14   39   C3   C3   HC    160.004
   9   14   40   C3   C3   HC     79.995
  39   14   40   HC   C3   HC     80.009
  11   15   20  Car  Car  Car    119.563
  11   15   41  Car  Car   HC    120.220
  20   15   41  Car  Car   HC    120.217
  10   16   21  Car  Car  Car    119.564
  10   16   42  Car  Car   HC    120.210
  21   16   42  Car  Car   HC    120.226
  12   17   24  Car  Car  Car    119.558
  12   17   44  Car  Car   HC    120.222
  24   17   44  Car  Car   HC    120.221
  13   18   23  Car  Car  Car    119.554
  13   18   43  Car  Car   HC    120.234
  23   18   43  Car  Car   HC    120.211
  22   19   25   C3   C3   C3    120.001
  22   19   45   C3   C3   HC    160.002
  22   19   46   C3   C3   HC     80.004
  25   19   45   C3   C3   HC     79.997
  25   19   46   C3   C3   HC    159.996
  45   19   46   HC   C3   HC     79.999
  15   20   23  Car  Car  Car    119.562
  15   20   47  Car  Car   HC    120.227
  23   20   47  Car  Car   HC    120.211
  16   21   24  Car  Car  Car    119.556
  16   21   48  Car  Car   HC    120.225
  24   21   48  Car  Car   HC    120.218
   7   22   19  Nam   C3   C3    120.001
   7   22   29  Nam   C3   C2    120.001
   7   22   49  Nam   C3   HC     60.003
  19   22   29   C3   C3   C2    119.999
  19   22   49   C3   C3   HC     59.998
  29   22   49   C2   C3   HC    179.974
  18   23   20  Car  Car  Car    119.552
  18   23   50  Car  Car   HC    120.219
  20   23   50  Car  Car   HC    120.229
  17   24   21  Car  Car  Car    119.558
  17   24   51  Car  Car   HC    120.225
  21   24   51  Car  Car   HC    120.217
  19   25   26   C3   C3   C3    119.998
  19   25   52   C3   C3   HC     79.995
  19   25   53   C3   C3   HC    160.004
  26   25   52   C3   C3   HC    160.007
  26   25   53   C3   C3   HC     79.998
  52   25   53   HC   C3   HC     80.009
  25   26   28   C3   C3   C3    119.998
  25   26   54   C3   C3   HC    159.998
  25   26   55   C3   C3   HC     79.998
  28   26   54   C3   C3   HC     80.004
  28   26   55   C3   C3   HC    160.004
  54   26   55   HC   C3   HC     80.000
   1   27    2   O3   C2   O2    119.998
   1   27    7   O3   C2  Nam    120.001
   2   27    7   O2   C2  Nam    120.001
   8   28   26  Nam   C3   C3    120.001
   8   28   57  Nam   C3   HC    160.002
   8   28   58  Nam   C3   HC     80.004
  26   28   57   C3   C3   HC     79.997
  26   28   58   C3   C3   HC    159.996
  57   28   58   HC   C3   HC     79.999
   3   29    4   O3   C2   O2    120.001
   3   29   22   O3   C2   C3    120.001
   4   29   22   O2   C2   C3    119.999
   5   30    6   O3   C2   O2    119.999
   5   30    8   O3   C2  Nam    120.001
   6   30    8   O2   C2  Nam    120.001
   5   31   32   O3   C3  Car    119.998
   5   31   61   O3   C3   HC     79.997
   5   31   62   O3   C3   HC    160.004
  32   31   61  Car   C3   HC    160.005
  32   31   62  Car   C3   HC     79.998
  61   31   62   HC   C3   HC     80.007
  31   32   33   C3  Car  Car    120.001
  31   32   34   C3  Car  Car    119.998
  33   32   34  Car  Car  Car    120.001
  32   33   35  Car  Car  Car    119.999
  32   33   63  Car  Car   HC    120.001
  35   33   63  Car  Car   HC    120.001
  32   34   36  Car  Car  Car    120.001
  32   34   64  Car  Car   HC    119.997
  36   34   64  Car  Car   HC    120.002
  33   35   37  Car  Car  Car    120.001
  33   35   65  Car  Car   HC    119.998
  37   35   65  Car  Car   HC    120.002
  34   36   37  Car  Car  Car    119.999
  34   36   66  Car  Car   HC    120.001
  37   36   66  Car  Car   HC    120.001
  35   37   36  Car  Car  Car    120.001
  35   37   67  Car  Car   HC    120.002
  36   37   67  Car  Car   HC    119.998


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


CHIRAL ATOMS
  66   36   37   67      0.026