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(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid ID: AN-36766
CAS:78081-87-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@@H](CCCCNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O	13783708
FORMULA: C36H34N2O6
MASS: 590.6650
EXACT MASS: 590.2416868
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9373     0.0000 
   O   3    1.7320     6.2450     0.0000 
   O   4    7.5498     1.7321     6.0000     0.0000 
   O   5    4.3589     5.5677     3.6055     4.3589     0.0000 
   O   6    3.6055     7.2111     3.6055     6.0827     1.7320     0.0000 
   N   7    1.7320     6.9282     1.7320     6.2450     2.6457     2.0000 
   N   8    6.2450     1.7320     4.5826     1.7321     4.0000     5.5677 
   C   9    1.7320     9.1652     3.0000     9.0000     6.0827     5.2914 
   C  10    9.6437     1.7320     7.9373     3.0000     7.2111     8.8881 
   C  11    2.0886     9.9188     3.6779     9.6219     6.3452     5.3007 
   C  12    2.6767     9.6321     3.6779     9.6219     6.9764     6.2696 
   C  13   10.6125     2.6767     8.9141     3.6779     8.0020     9.7054 
   C  14    9.6440     2.0886     7.9149     3.6779     7.6437     9.2622 
   C  15    3.3318    10.6107     4.5664    10.5508     7.6905     6.8112 
   C  16    3.0609    10.7727     4.5663    10.5507     7.3449     6.2821 
   C  17   11.1697     3.3317     9.4488     4.5663     8.8257    10.5060 
   C  18   10.6131     3.0608     8.8819     4.5663     8.6272    10.2557 
   C  19    1.0000     8.1854     2.0000     8.0000     5.1961     4.5825 
   C  20    8.8882     1.0000     7.2111     2.0000     6.2450     7.9372 
   C  21    3.2683     9.3561     3.8195     9.5318     7.3380     6.8512 
   C  22    2.0885    10.0088     3.8195     9.5318     5.9065     4.6540 
   C  23   11.1313     3.2682     9.4700     3.8194     8.1701     9.8983 
   C  24    8.9256     2.0884     7.1945     3.8194     7.3560     8.8891 
   C  25    4.3390    11.3368     5.4539    11.3854     8.6902     7.8486 
   C  26    3.8369    11.6933     5.4539    11.3854     7.9502     6.7218 
   C  27   12.2075     4.3389    10.4881     5.4539     9.7692    11.4656 
   C  28   10.9676     3.8368     9.2396     5.4539     9.3396    10.9154 
   C  29    3.1059    10.9838     4.8371    10.4350     6.6247     5.2092 
   C  30    4.2898    10.1555     4.8371    10.4350     8.3756     7.8839 
   C  31    3.0000     5.1962     1.7320     4.5826     2.0000     2.6457 
   C  32    9.3205     3.1059     7.6077     4.8371     8.1630     9.6244 
   C  33   12.1719     4.2896    10.5074     4.8370     9.1730    10.9038 
   C  34    3.8551    11.7917     5.5701    11.3316     7.6250     6.2431 
   C  35    4.7436    11.1250     5.5701    11.3316     9.0034     8.3388 
   C  36    4.0000     4.3589     2.6457     3.6055     1.7320     2.9999 
   C  37   10.3595     3.8550     8.6484     5.5702     9.1271    10.6221 
   C  38   12.6807     4.7435    10.9834     5.5701     9.9289    11.6511 
   C  39    2.6457     6.0828     2.0000     5.2915     1.7320     1.7320 
   C  40    4.5826     3.4641     3.0000     3.0000     2.6457     3.9999 
   C  41    5.5678     2.6458     4.0000     2.0000     2.9999     4.5825 
   C  42    1.0000     7.0000     1.0000     6.5574     3.4641     2.9999 
   C  43    7.2111     1.0000     5.5678     1.0001     4.5826     6.2450 
   C  44    3.4641     6.2450     2.9999     5.1961     1.0000     1.0000 
   H  45    1.8700     8.7979     2.7741     8.7360     6.0958     5.4735 
   H  46    9.0810     1.2582     7.3665     2.7741     6.8213     8.4692 
   H  47    1.0813     7.5715     1.4332     7.4204     4.8211     4.3997 
   H  48    1.5968     8.1849     2.1944     8.1307     5.6148     5.1245 
   H  49    8.6244     1.0812     6.9829     1.4332     5.7556     7.4663 
   H  50    9.3908     1.5967     7.7334     2.1943     6.5415     8.2566 
   H  51    3.1407     8.7681     3.4169     8.9911     6.9952     6.6424 
   H  52    1.7040     9.5289     3.4168     8.9910     5.2965     4.0351 
   H  53   10.8585     3.1406     9.2269     3.4168     7.7294     9.4612 
   H  54    8.3179     1.7041     6.5861     3.4169     6.7694     8.2846 
   H  55    4.4126    12.2173     5.9928    11.9518     8.5640     7.3417 
   H  56    4.7842    11.9343     5.9928    11.9518     9.1430     8.2201 
   H  57   11.5823     4.4126     9.8553     5.9928     9.9390    11.5242 
   H  58   12.5727     4.7842    10.8458     5.9928    10.2771    11.9607 
   H  59    3.3698    11.1145     5.0756    10.4727     6.5150     5.0039 
   H  60    4.7128    10.0908     5.0757    10.4727     8.6607     8.2738 
   H  61    3.1670     4.8211     1.6278     4.3998     2.5068     3.2656 
   H  62    2.4267     5.6148     1.1266     5.1245     2.5068     2.8113 
   H  63   12.5175     4.7127    10.8757     5.0756     9.3573    11.0889 
   H  64    8.9838     3.3698     7.2909     5.0756     8.1148     9.5080 
   H  65    3.9399     4.8282     2.8113     3.8982     1.1266     2.4266 
   H  66    4.5875     4.0507     3.2657     3.1102     1.6278     3.1671 
   H  67    4.4380    12.3678     6.1614    11.8697     8.0773     6.6314 
   H  68    5.3635    11.6112     6.1614    11.8697     9.6154     8.9587 
   H  69    2.6008     6.6486     2.3715     5.7744     1.8397     1.2347 
   H  70   10.6493     4.4379     8.9561     6.1614     9.6181    11.0771 
   H  71   13.3006     5.3634    11.6034     6.1613    10.5190    12.2440 
   H  72    4.8384     3.1022     3.1670     2.9561     3.2656     4.5874 
   H  73    4.0630     3.8917     2.4267     3.5889     2.8113     3.9399 
   H  74    5.3983     3.1512     3.9399     2.1943     2.4267     4.0630 
   H  75    6.1177     2.4059     4.5875     1.4332     3.1671     4.8384 
   H  76    1.8396     7.4716     2.2900     6.7055     2.8292     1.7732 
   H  77    6.1257     1.8397     4.4187     2.2901     4.3433     5.8193 
   H  78    4.8708     5.8193     4.2100     4.4726     0.6201     1.8397 

              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    8.6602     3.4641    10.8167     0.0000 
   C  11    3.7046     8.2594     1.0000    11.5995     0.0000 
   C  12    4.3965     8.0880     1.0001    11.2312     1.6181     0.0000 
   C  13    9.5824     4.3965    11.8080     1.0000    12.5823    12.2298 
   C  14    8.8210     3.7046    10.6867     1.0001    11.5218    11.0176 
   C  15    5.0580     9.0463     1.6181    12.2204     1.6180     1.0001 
   C  16    4.7032     9.1415     1.6181    12.4311     1.0001     1.6180 
   C  17   10.2484     5.0579    12.2676     1.6180    13.0846    12.6212 
   C  18    9.8168     4.7031    11.6149     1.6181    12.4664    11.9114 
   C  19    2.6457     6.5574     1.0000     9.8489     1.7820     1.7821 
   C  20    7.8102     2.6457    10.1489     1.0000    10.8885    10.6280 
   C  21    4.8897     7.9138     1.8588    10.8831     2.6437     1.0416 
   C  22    3.3569     8.3036     1.8587    11.7219     1.0416     2.6437 
   C  23    9.9793     4.8895    12.4188     1.8587    13.1477    12.9000 
   C  24    8.2454     3.3567     9.8664     1.8588    10.7341    10.1422 
   C  25    6.0704     9.8288     2.6083    12.9012     2.6437     1.7760 
   C  26    5.3516    10.0354     2.6083    13.3700     1.7760     2.6437 
   C  27   11.2658     6.0704    13.3090     2.6083    14.1261    13.6581 
   C  28   10.3147     5.3516    11.8399     2.6083    12.7321    12.0527 
   C  29    4.2003     9.2679     2.7661    12.7041     1.8001     3.3793 
   C  30    5.9289     8.7829     2.7662    11.6245     3.3793     1.8001 
   C  31    1.7320     3.4641     4.5826     6.9282     5.0881     5.3565 
   C  32    8.8106     4.2002    10.1053     2.7662    11.0169    10.2822 
   C  33   11.0182     5.9288    13.4503     2.7661    14.1853    13.9195 
   C  34    5.1368    10.0936     3.0556    13.4985     2.0693     3.3792 
   C  35    6.4549     9.7077     3.0557    12.6210     3.3792     2.0693 
   C  36    2.6457     2.6458     5.5678     6.0828     6.0881     6.3141 
   C  37    9.8468     5.1367    11.1211     3.0557    12.0405    11.2725 
   C  38   11.6258     6.4549    13.8722     3.0556    14.6511    14.2789 
   C  39    1.0000     4.3589     4.3589     7.8102     4.6797     5.2445 
   C  40    3.4641     1.7321     6.0000     5.1962     6.6373     6.6373 
   C  41    4.3589     1.0001     7.0000     4.3589     7.6308     7.6308 
   C  42    1.0000     5.2915     2.6457     8.7178     3.0883     3.5129 
   C  43    6.0828     1.0000     8.5440     2.6457     9.2409     9.0880 
   C  44    1.7320     4.5826     5.1961     7.9372     5.3932     6.1232 
   H  45    3.5509     7.2253     0.6201    10.4212     1.6154     0.9064 
   H  46    8.1473     2.9634    10.2250     0.6201    11.0192    10.6259 
   H  47    2.4059     5.9534     1.5967     9.2311     2.3986     2.2510 
   H  48    3.1512     6.6126     1.0812     9.8111     2.0508     1.4934 
   H  49    7.4596     2.4059     9.9557     1.5968    10.6564    10.4848 
   H  50    8.2505     3.1512    10.6912     1.0813    11.4106    11.1930 
   H  51    4.6513     7.3531     2.0230    10.2806     2.9362     1.4558 
   H  52    2.7776     7.8120     2.0229    11.2503     1.4558     2.9362 
   H  53    9.6409     4.6513    12.2011     2.0230    12.8982    12.7228 
   H  54    7.6255     2.7775     9.2859     2.0231    10.1432     9.5858 
   H  55    5.9578    10.5745     3.0736    13.8818     2.3300     2.9362 
   H  56    6.5062    10.4117     3.0736    13.5075     2.9362     2.3300 
   H  57   10.9347     5.9578    12.4392     3.0737    13.3366    12.6373 
   H  58   11.6900     6.5062    13.6195     3.0736    14.4581    13.9307 
   H  59    4.2317     9.3876     3.2869    12.8428     2.3594     3.9632 
   H  60    6.2941     8.7904     3.2870    11.5055     3.9632     2.3594 
   H  61    2.1828     3.1022     4.6147     6.5470     5.2248     5.3033 
   H  62    1.4156     3.8917     3.9716     7.3421     4.5079     4.7368 
   H  63   11.3063     6.2941    13.8399     3.2869    14.5506    14.3387 
   H  64    8.5768     4.2317     9.6878     3.2869    10.6170     9.8214 
   H  65    2.4059     3.1513     5.5908     6.5339     6.0172     6.4020 
   H  66    3.1512     2.4059     6.1774     5.7469     6.6758     6.9322 
   H  67    5.6473    10.6628     3.6741    14.0794     2.6893     3.9631 
   H  68    7.0735    10.2285     3.6742    13.0773     3.9631     2.6893 
   H  69    0.8743     4.9340     4.3317     8.3704     4.5201     5.2701 
   H  70   10.2215     5.6471    11.3286     3.6741    12.2663    11.4278 
   H  71   12.2407     7.0734    14.4905     3.6741    15.2708    14.8931 
   H  72    3.8917     1.4156     6.1380     4.8211     6.8442     6.6983 
   H  73    3.1022     2.1829     5.4216     5.6148     6.0914     6.0348 
   H  74    4.0506     1.5968     6.9193     4.8281     7.4827     7.6136 
   H  75    4.8281     1.0813     7.5856     4.0507     8.1922     8.2340 
   H  76    0.6200     5.7415     3.5191     9.2024     3.5882     4.4964 
   H  77    5.2330     0.6200     7.3256     3.5191     8.0862     7.8004 
   H  78    3.1408     4.3434     6.6018     7.4071     6.8075     7.5158 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.6181     0.0000 
   C  15   13.2182    12.0157     0.0000 
   C  16   13.4211    12.3044     0.9999     0.0000 
   C  17    1.0000     1.6181    13.6180    13.8856     0.0000 
   C  18    1.6180     1.0000    12.9111    13.2309     1.0000     0.0000 
   C  19   10.8369     9.7477     2.5877     2.5876    11.3177    10.6880 
   C  20    1.7820     1.7820    11.6045    11.7528     2.5876     2.5876 
   C  21   11.8826    10.5841     1.7761     2.6083    12.2000    11.4374 
   C  22   12.6854    11.7325     2.6083     1.7761    13.2553    12.7013 
   C  23    1.0416     2.6437    13.8772    14.0202     1.7760     2.6083 
   C  24    2.6437     1.0416    11.1422    11.4797     2.6083     1.7761 
   C  25   13.9012    12.6329     1.0416     1.8587    14.2463    13.4967 
   C  26   14.3546    13.2754     1.8587     1.0416    14.8460    14.2118 
   C  27    1.7760     2.6437    14.6554    14.9270     1.0417     1.8588 
   C  28    2.6436     1.7760    13.0512    13.4439     1.8588     1.0417 
   C  29   13.6597    12.7398     3.0556     2.0694    14.2501    13.7134 
   C  30   12.6200    11.2606     2.0694     3.0556    12.8785    12.0744 
   C  31    7.8523     7.1027     6.1915     6.0500     8.5175     8.1006 
   C  32    3.3792     1.8001    11.2787    11.6995     3.0556     2.0694 
   C  33    1.8001     3.3793    14.8998    15.0539     2.0693     3.0556 
   C  34   14.4674    13.4805     2.7660     1.8001    15.0188    14.4402 
   C  35   13.6185    12.2778     1.8001     2.7660    13.8958    13.1011 
   C  36    6.9764     6.3452     7.1702     7.0484     7.6905     7.3449 
   C  37    3.3792     2.0693    12.2661    12.7091     2.7661     1.8002 
   C  38    2.0693     3.3793    15.2702    15.4866     1.8001     2.7661 
   C  39    8.7083     8.0389     5.9717     5.6743     9.4141     9.0387 
   C  40    6.1232     5.3932     7.5555     7.5555     6.7872     6.3930 
   C  41    5.2445     4.6797     8.5535     8.5535     5.9717     5.6742 
   C  42    9.6766     8.7648     4.2636     4.0555    10.2644     9.7450 
   C  43    3.5129     3.0883    10.0456    10.1314     4.2636     4.0554 
   C  44    8.7761     8.2833     6.7872     6.3930     9.5550     9.2791 
   H  45   11.4173    10.2482     1.8212     2.1027    11.8416    11.1611 
   H  46    1.6153     0.9063    11.6168    11.8410     2.1027     1.8211 
   H  47   10.2200     9.1279     3.1347     3.2017    10.6978    10.0689 
   H  48   10.8066     9.6474     2.4337     2.6728    11.2376    10.5656 
   H  49    2.2511     2.3986    11.4481    11.5456     3.1347     3.2017 
   H  50    1.4934     2.0509    12.1643    12.2886     2.4337     2.6729 
   H  51   11.2795     9.9708     2.3300     3.0736    11.5873    10.8203 
   H  52   12.2044    11.2977     3.0736     2.3300    12.8003    12.2751 
   H  53    1.4559     2.9362    13.6896    13.7907     2.3300     3.0736 
   H  54    2.9362     1.4558    10.5852    10.9014     3.0736     2.3300 
   H  55   14.8704    13.7602     2.0230     1.4558    15.3406    14.6865 
   H  56   14.5074    13.2471     1.4558     2.0230    14.8597    14.1136 
   H  57    2.9362     2.3300    13.6347    14.0403     2.0230     1.4559 
   H  58    2.3299     2.9363    14.9302    15.2368     1.4559     2.0230 
   H  59   13.7839    12.9252     3.6741     2.6894    14.4085    13.9079 
   H  60   12.4949    11.0927     2.6894     3.6741    12.7072    11.8757 
   H  61    7.4953     6.6545     6.1927     6.1514     8.1136     7.6471 
   H  62    8.2873     7.4493     5.5770     5.4585     8.9104     8.4408 
   H  63    2.3594     3.9632    15.3122    15.4353     2.6893     3.6741 
   H  64    3.9631     2.3593    10.8139    11.2689     3.6741     2.6893 
   H  65    7.3962     6.8543     7.2075     6.9997     8.1496     7.8514 
   H  66    6.6017     6.0951     7.7831     7.6434     7.3640     7.0890 
   H  67   15.0443    14.0755     3.2868     2.3594    15.6074    15.0385 
   H  68   14.0721    12.7019     2.3594     3.2868    14.3192    13.5044 
   H  69    9.2535     8.6265     5.9168     5.5200     9.9799     9.6265 
   H  70    3.9630     2.6892    12.4145    12.8995     3.2869     2.3593 
   H  71    2.6893     3.9631    15.8851    16.1052     2.3593     3.2868 
   H  72    5.7789     4.9296     7.6473     7.7267     6.3818     5.9252 
   H  73    6.5677     5.7228     6.9623     6.9926     7.1787     6.7169 
   H  74    5.6708     5.2190     8.5040     8.4319     6.4461     6.2058 
   H  75    4.8784     4.4910     9.1492     9.1260     5.6680     5.4666 
   H  76   10.1112     9.3927     5.0547     4.5840    10.7992    10.3905 
   H  77    4.4964     3.5882     8.7755     8.9339     5.0547     4.5839 
   H  78    8.1481     7.9072     8.1988     7.8071     9.0097     8.8761 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    9.1652     0.0000 
   C  21    2.2730    10.3560     0.0000 
   C  22    2.2729    10.9493     3.6489     0.0000 
   C  23   11.4329     2.2728    12.6144    13.1785     0.0000 
   C  24    8.9527     2.2729     9.6612    11.0093     3.6488     0.0000 
   C  25    3.5285    12.3357     2.0693     3.5958    14.6037    11.7209 
   C  26    3.5285    12.6641     3.5958     2.0693    14.9238    12.4690 
   C  27   12.3593     3.5285    13.2267    14.2922     2.0693     3.5958 
   C  28   10.9505     3.5285    11.4986    13.0456     3.5958     2.0694 
   C  29    3.3015    11.9119     4.4192     1.0416    14.1251    12.0314 
   C  30    3.3016    11.1527     1.0416     4.4192    13.3926    10.3032 
   C  31    3.6055     6.0828     5.5512     4.9493     8.2680     6.5636 
   C  32    9.2396     3.3015     9.7076    11.3809     4.4191     1.0417 
   C  33   12.4663     3.3014    13.6150    14.2201     1.0416     4.4192 
   C  34    3.8166    12.7387     4.3972     1.8001    14.9735    12.7282 
   C  35    3.8167    12.1241     1.8001     4.3972    14.3742    11.3280 
   C  36    4.5826     5.1962     6.4441     5.9335     7.3379     5.9064 
   C  37   10.2657     3.8166    10.6681    12.4170     4.3972     1.8002 
   C  38   12.9037     3.8166    13.9044    14.7517     1.8001     4.3972 
   C  39    3.4641     6.9282     5.6232     4.3566     9.0593     7.5360 
   C  40    5.0000     4.3589     6.6123     6.6123     6.5677     4.9167 
   C  41    6.0000     3.4641     7.5785     7.5785     5.6230     4.3565 
   C  42    1.7320     7.9373     3.9234     3.0121    10.1681     8.0914 
   C  43    7.5498     1.7320     8.9073     9.2553     3.9233     3.0120 
   C  44    4.3589     7.0000     6.5678     4.9168     9.0148     7.8934 
   H  45    0.9064     9.7898     1.4226     2.4608    12.0626     9.4016 
   H  46    9.2622     0.9064    10.2681    11.1638     2.4607     1.4225 
   H  47    0.6200     8.5535     2.5212     2.8114    10.8228     8.3355 
   H  48    0.6200     9.1765     1.7409     2.7361    11.4493     8.8101 
   H  49    8.9627     0.6200    10.2720    10.6629     2.5211     2.8113 
   H  50    9.7024     0.6200    10.9424    11.4381     1.7408     2.7362 
   H  51    2.1494     9.7676     0.6200     3.8790    12.0214     9.0442 
   H  52    2.1494    10.4559     3.8790     0.6200    12.6703    10.6057 
   H  53   11.2082     2.1494    12.4850    12.8845     0.6200     3.8790 
   H  54    8.3633     2.1495     9.1340    10.4033     3.8790     0.6199 
   H  55    4.0335    13.1941     3.7989     2.6893    15.4587    12.9342 
   H  56    4.0335    12.9325     2.6893     3.7989    15.2021    12.3380 
   H  57   11.5556     4.0335    12.0667    13.6588     3.7989     2.6894 
   H  58   12.6835     4.0335    13.4602    14.6607     2.6893     3.7990 
   H  59    3.7134    12.0216     4.9986     1.4558    14.2080    12.2534 
   H  60    3.7135    11.0820     1.4558     4.9986    13.2996    10.1139 
   H  61    3.6166     5.7470     5.3814     5.2053     7.9739     6.0626 
   H  62    2.9898     6.5338     4.9397     4.4304     8.7505     6.8436 
   H  63   12.8500     3.7134    14.0658    14.5481     1.4559     4.9986 
   H  64    8.8481     3.7134     9.2122    11.0242     4.9985     1.4559 
   H  65    4.6339     5.6149     6.6284     5.7584     7.6927     6.4626 
   H  66    5.1957     4.8211     7.0622     6.4813     6.8969     5.7501 
   H  67    4.4332    13.3085     4.9675     2.3594    15.5355    13.3318 
   H  68    4.4333    12.6085     2.3594     4.9675    14.8482    11.7365 
   H  69    3.5191     7.4716     5.7552     4.0699     9.5695     8.1422 
   H  70   10.5021     4.4332    10.7778    12.6872     4.9675     2.3593 
   H  71   13.5227     4.4332    14.5114    15.3712     2.3594     4.9675 
   H  72    5.1440     4.0507     6.5762     6.9067     6.3037     4.3851 
   H  73    4.4225     4.8281     5.9939     6.1217     7.0685     5.1525 
   H  74    5.9238     3.8917     7.6460     7.3489     5.9641     4.9474 
   H  75    6.5860     3.1022     8.1953     8.1003     5.1693     4.3056 
   H  76    2.8291     8.3333     5.1021     3.0779    10.4743     8.8381 
   H  77    6.3470     2.8292     7.5574     8.2068     5.1020     3.0777 
   H  78    5.7415     6.4222     7.9127     6.3034     8.2388     7.6913 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.3699     0.0000 
   C  27   15.2766    15.8876     0.0000 
   C  28   13.5677    14.4479     2.3700     0.0000 
   C  29    3.9012     1.8001    15.2846    14.0730     0.0000 
   C  30    1.8001     3.9012    13.8925    12.0603     5.0547     0.0000 
   C  31    7.1252     6.8310     9.5339     8.6299     5.8645     6.5687 
   C  32   11.7769    12.7128     3.9013     1.8001    12.4162    10.2605 
   C  33   15.6148    15.9613     1.8001     3.9013    15.1665    14.3768 
   C  34    3.3968     1.0416    16.0579    14.7464     1.0416     4.8354 
   C  35    1.0416     3.3968    14.9134    13.0980     4.8354     1.0416 
   C  36    8.0880     7.8301     8.6902     7.9502     6.8294     7.4429 
   C  37   12.7360    13.7269     3.3969     1.0416    13.4532    11.1830 
   C  38   15.9356    16.4229     1.0416     3.3969    15.7223    14.6136 
   C  39    6.9640     6.3472    10.4184     9.5981     5.1856     6.6634 
   C  40    8.4075     8.4075     7.8021     6.9684     7.5593     7.5593 
   C  41    9.3986     9.3986     6.9640     6.3472     8.5083     8.5083 
   C  42    5.2415     4.8341    11.2981    10.1498     3.9869     4.9649 
   C  43   10.8283    11.0162     5.2415     4.8341    10.2050     9.7666 
   C  44    7.8021     6.9684    10.5268     9.9246     5.6247     7.6094 
   H  45    2.6808     3.1313    12.8814    11.3504     3.3855     2.4242 
   H  46   12.2897    12.7869     3.1313     2.6807    12.1539    11.0056 
   H  47    4.0255     4.1485    11.7394    10.3375     3.8512     3.5620 
   H  48    3.2668     3.6832    12.2780    10.7712     3.7300     2.7822 
   H  49   12.2161    12.4317     4.0256     4.1485    11.6051    11.1059 
   H  50   12.9105    13.1866     3.2668     3.6833    12.3868    11.7502 
   H  51    2.6893     4.0933    12.6127    10.8786     4.7361     1.4559 
   H  52    4.0933     2.6893    13.8336    12.6553     1.4559     4.7361 
   H  53   14.4468    14.6729     2.6893     4.0934    13.8129    13.2949 
   H  54   11.1865    11.8846     4.0934     2.6893    11.4231     9.8048 
   H  55    2.2495     0.6200    16.3821    14.8935     2.3593     3.9421 
   H  56    0.6200     2.2495    15.8908    14.1875     3.9421     2.3593 
   H  57   14.1359    15.0475     2.2496     0.6201    14.6872    12.6086 
   H  58   15.5197    16.2107     0.6200     2.2497    15.6630    14.0913 
   H  59    4.5187     2.3594    15.4373    14.3078     0.6201     5.6622 
   H  60    2.3594     4.5187    13.7096    11.8112     5.6622     0.6201 
   H  61    7.0793     6.9932     9.1408     8.1320     6.1657     6.3717 
   H  62    6.5063     6.2635     9.9373     8.9126     5.3785     5.9615 
   H  63   16.0492    16.3261     2.3593     4.5187    15.4784    14.8479 
   H  64   11.2801    12.2905     4.5187     2.3593    12.0635     9.7330 
   H  65    8.1621     7.7214     9.1333     8.4916     6.6008     7.6484 
   H  66    8.7055     8.4069     8.3426     7.7575     7.3512     8.0584 
   H  67    3.8120     1.4559    16.6455    15.3542     1.4559     5.3471 
   H  68    1.4559     3.8120    15.3293    13.4632     5.3471     1.4559 
   H  69    6.9349     6.1105    10.9767    10.2014     4.8212     6.7957 
   H  70   12.8388    13.9260     3.8120     1.4558    13.7269    11.2412 
   H  71   16.5456    17.0424     1.4558     3.8120    16.3411    15.2131 
   H  72    8.4507     8.6203     7.4102     6.4491     7.8833     7.4816 
   H  73    7.8019     7.8660     8.2064     7.2206     7.0921     6.9393 
   H  74    9.3892     9.2338     7.4170     6.9143     8.2426     8.6088 
   H  75   10.0042     9.9539     6.6300     6.2162     9.0095     9.1277 
   H  76    6.0882     5.1294    11.8103    10.9068     3.8230     6.1281 
   H  77    9.5161     9.8593     6.0882     5.1294     9.1965     8.3900 
   H  78    9.2097     8.3641     9.9232     9.6336     6.9609     8.9525 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    7.1855     0.0000 
   C  33    9.3086     5.0547     0.0000 
   C  34    6.7491    13.0504    16.0149     0.0000 
   C  35    7.2932    11.2985    15.3660     4.4109     0.0000 
   C  36    1.0000     6.6246     8.3755     7.7318     8.2110     0.0000 
   C  37    8.2119     1.0417     4.8354    14.0792    12.2237     7.6250 
   C  38    9.8992     4.8354     1.0417    16.5352    15.6226     9.0033 
   C  39    1.0000     8.1780    10.0945     6.1332     7.2730     1.7320 
   C  40    1.7320     5.6247     7.6093     8.4092     8.4093     1.0000 
   C  41    2.6457     5.1856     6.6633     9.3779     9.3779     1.7320 
   C  42    2.0000     8.5513    11.2095     4.8053     5.5436     3.0000 
   C  43    4.3589     3.9868     4.9648    11.0503    10.6991     3.4641 
   C  44    1.7320     8.6245    10.0322     6.6265     8.1750     2.0000 
   H  45    4.4506     9.6001    13.0876     3.6536     2.9112     5.4079 
   H  46    6.4171     2.4241     3.3854    12.9338    12.0032     5.6051 
   H  47    3.1102     8.6330    11.8549     4.4177     4.2006     4.0630 
   H  48    3.8982     9.0302    12.4745     4.1198     3.4040     4.8385 
   H  49    5.7469     3.8512     3.5619    12.4596    12.0560     4.8210 
   H  50    6.5338     3.7301     2.7821    13.2327    12.7160     5.6148 
   H  51    5.1426     9.0876    13.0179     4.8261     2.3594     5.9978 
   H  52    4.4143    11.0202    13.7118     2.3594     4.8261     5.3864 
   H  53    7.9484     4.7361     1.4558    14.6834    14.2601     6.9952 
   H  54    5.9445     1.4558     4.7362    12.1287    10.8226     5.2966 
   H  55    7.4120    13.1440    16.4942     1.4558     3.2898     8.4119 
   H  56    7.6390    12.3969    16.2157     3.2898     1.4558     8.6126 
   H  57    9.2490     2.3594     3.9421    15.3552    13.6481     8.5640 
   H  58    9.9606     3.9422     2.3594    16.4139    15.1198     9.1430 
   H  59    5.9425    12.6824    15.2477     1.4559     5.4554     6.8775 
   H  60    6.7947    10.0120    14.2677     5.4554     1.4559     7.6259 
   H  61    0.6200     6.6417     9.0153     6.9996     7.1588     1.0813 
   H  62    0.6200     7.3955     9.7921     6.2286     6.6757     1.5967 
   H  63    9.6139     5.6622     0.6200    16.3466    15.8280     8.6607 
   H  64    7.0008     0.6200     5.6622    12.6645    10.7732     6.5150 
   H  65    1.0812     7.2082     8.7223     7.5425     8.3616     0.6200 
   H  66    1.5967     6.5388     7.9277     8.2747     8.8306     0.6200 
   H  67    7.2911    13.6630    16.5771     0.6201     4.8461     8.2652 
   H  68    7.8886    11.6632    15.8311     4.8461     0.6201     8.7969 
   H  69    1.6199     8.7942    10.5999     5.8052     7.3292     2.2900 
   H  70    8.6187     1.4558     5.3471    14.3186    12.2827     8.0772 
   H  71   10.5151     5.3471     1.4559    17.1551    16.2246     9.6153 
   H  72    2.1828     5.0496     7.3421     8.6913     8.3758     1.5967 
   H  73    1.4156     5.7722     8.1089     7.9107     7.7916     1.0813 
   H  74    2.4059     5.7950     6.9963     9.1473     9.4371     1.4155 
   H  75    3.1512     5.2098     6.2031     9.9003     9.9943     2.1829 
   H  76    2.2900     9.4183    11.5099     4.8053     6.5656     3.1407 
   H  77    3.5192     3.8229     6.1280     9.9801     9.3394     2.8292 
   H  78    2.6200     8.5388     9.2191     7.9792     9.5564     2.2901 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    4.4110     0.0000 
   C  39    9.2013    10.7343     0.0000 
   C  40    6.6265     8.1750     2.6457     0.0000 
   C  41    6.1332     7.2729     3.4641     1.0000     0.0000 
   C  42    9.5930    11.7416     1.7320     3.6055     4.5826     0.0000 
   C  43    4.8053     5.5435     5.1962     2.6458     1.7321     6.2450 
   C  44    9.6228    10.7480     1.0000     2.9999     3.6055     2.6457 
   H  45   10.6075    13.4746     4.3642     5.7451     6.7412     2.6332 
   H  46    2.9112     3.6536     7.3223     4.6884     3.9012     8.1672 
   H  47    9.6616    12.2862     3.1022     4.4225     5.4216     1.4156 
   H  48   10.0437    12.8651     3.8917     5.1441     6.1381     2.1829 
   H  49    4.4177     4.2006     6.5469     4.0506     3.1021     7.6548 
   H  50    4.1199     3.4040     7.3421     4.8281     3.8917     8.4274 
   H  51   10.0490    13.2966     5.3068     6.1039     7.0558     3.6594 
   H  52   12.0600    14.2666     3.7739     6.1038     7.0558     2.5359 
   H  53    4.8261     2.3593     8.7008     6.2774     5.3068     9.8825 
   H  54    2.3593     4.8261     6.9184     4.3042     3.7739     7.4769 
   H  55   14.1495    16.9369     6.9511     8.9654     9.9600     5.4123 
   H  56   13.3558    16.5448     7.4265     8.9655     9.9600     5.7194 
   H  57    1.4559     3.2898    10.2160     7.5842     6.9511    10.7679 
   H  58    3.2899     1.4558    10.8644     8.2324     7.4265    11.6813 
   H  59   13.7227    15.8378     5.1859     7.6629     8.5852     4.1643 
   H  60   10.9075    14.4617     6.9715     7.6629     8.5852     5.3100 
   H  61    7.6745     9.5566     1.5967     1.4156     2.4060     2.1943 
   H  62    8.4323    10.3465     1.0813     2.1828     3.1512     1.4332 
   H  63    5.4554     1.4559    10.3640     7.9386     6.9715    11.5441 
   H  64    1.4559     5.4554     7.9998     5.5190     5.1859     8.2548 
   H  65    8.1995     9.3958     1.4155     1.5968     2.1829     2.9561 
   H  66    7.5103     8.5987     2.1829     1.0812     1.4155     3.5889 
   H  67   14.6929    17.1108     6.6368     8.9681     9.9288     5.3712 
   H  68   12.5672    16.0603     7.8860     8.9681     9.9288     6.1580 
   H  69    9.8158    11.2655     0.6200     3.2379     4.0130     1.8396 
   H  70    0.6200     4.8462     9.6144     7.0772     6.6367     9.9180 
   H  71    4.8461     0.6200    11.3455     8.7920     7.8859    12.3609 
   H  72    6.0625     7.8451     3.1512     0.6200     1.0813     3.8981 
   H  73    6.7969     8.6316     2.4059     0.6200     1.5967     3.1102 
   H  74    6.7324     7.6639     3.1021     1.0812     0.6199     4.3997 
   H  75    6.1042     6.8669     3.8917     1.5967     0.6200     5.1245 
   H  76   10.4530    12.1435     1.4158     4.0130     4.8707     1.4157 
   H  77    4.8053     6.5656     4.4726     1.8397     1.4158     5.2100 
   H  78    9.4789    10.0196     2.2901     3.1408     3.3533     4.0130 

              C  43      C  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    5.2915     0.0000 
   H  45    8.2245     5.2651     0.0000 
   H  46    2.2406     7.5028     9.8217     0.0000 
   H  47    6.9482     4.0507     1.3449     8.6435     0.0000 
   H  48    7.6120     4.8281     0.6136     9.2127     0.7971     0.0000 
   H  49    1.4155     6.5507     9.6276     1.5091     8.3593     9.0145 
   H  50    2.1828     7.3455    10.3464     1.3138     9.0945     9.7329 
   H  51    8.3424     6.2774     1.4574     9.6645     2.2455     1.5448 
   H  52    8.7496     4.3042     2.5620    10.7025     2.5974     2.7006 
   H  53    3.6593     8.6016    11.8698     2.5620    10.6047    11.2564 
   H  54    2.5360     7.2875     8.8313     1.4575     7.7449     8.2356 
   H  55   11.5604     7.5842     3.5441    13.2934     4.6507     4.1250 
   H  56   11.4116     8.2324     3.2219    12.8970     4.5599     3.8218 
   H  57    5.4123    10.5350    11.9443     3.2218    10.9437    11.3683 
   H  58    5.7193    11.0108    13.1739     3.5441    12.0637    12.5758 
   H  59   10.3011     5.5190     3.8999    12.3070     4.2220     4.1918 
   H  60    9.7600     7.9386     2.8784    10.8854     3.8946     3.1494 
   H  61    4.0507     2.3451     4.4009     6.0113     3.0609     3.8149 
   H  62    4.8281     2.0295     3.8308     6.8081     2.4902     3.2787 
   H  63    5.3099    10.2459    13.4951     3.8999    12.2431    12.8815 
   H  64    4.1643     8.5098     9.1664     2.8784     8.2496     8.6084 
   H  65    3.8918     1.4331     5.4989     6.0841     4.1672     4.9605 
   H  66    3.1022     2.1943     6.0259     5.3085     4.6813     5.4581 
   H  67   11.6125     7.0773     4.2694    13.5188     5.0316     4.7397 
   H  68   11.2151     8.7921     3.5273    12.4581     4.8058     4.0088 
   H  69    5.7415     0.8743     4.4247     7.8950     3.2552     4.0148 
   H  70    5.3711    10.0771    10.7971     3.5271     9.9069    10.2478 
   H  71    6.1579    11.3474    14.0910     4.2693    12.9051    13.4818 
   H  72    2.4060     3.5888     5.8264     4.2799     4.5425     5.2153 
   H  73    3.1512     2.9561     5.1472     5.0765     3.8348     4.5426 
   H  74    2.1829     3.1102     6.7123     4.4086     5.3730     6.1230 
   H  75    1.4156     3.8981     7.3410     3.6554     6.0150     6.7407 
   H  76    6.6018     1.8397     3.7096     8.7013     2.7169     3.3946 
   H  77    1.4158     4.8212     6.9607     2.9576     5.7325     6.3474 
   H  78    4.8213     1.4158     6.6454     7.0579     5.3920     6.1817 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    9.6967    10.3579     0.0000 
   H  52   10.1508    10.9316     4.0183     0.0000 
   H  53    2.2455     1.5448    11.9017    12.3617     0.0000 
   H  54    2.5974     2.7007     8.5195     9.9945     4.0184     0.0000 
   H  55   12.9757    13.7244     4.3451     3.3093    15.2193    12.3569 
   H  56   12.8040    13.5041     3.3093     4.3451    15.0382    11.8018 
   H  57    4.6507     4.1251    11.4467    13.2714     4.3451     3.3093 
   H  58    4.5599     3.8219    12.8430    14.2168     3.3092     4.3451 
   H  59   11.6873    12.4759     5.2874     1.6658    13.8726    11.6400 
   H  60   11.0697    11.6875     1.6658     5.2874    13.2303     9.6384 
   H  61    5.4611     6.2332     4.9231     4.7100     7.6920     5.4427 
   H  62    6.2331     7.0108     4.5434     3.9226     8.4549     6.2240 
   H  63    3.8946     3.1494    13.4742    14.0269     1.6658     5.2874 
   H  64    4.2220     4.1918     8.5931    10.6875     5.2874     1.6657 
   H  65    5.1962     5.9932     6.2238     5.1834     7.3142     5.8585 
   H  66    4.3990     5.1961     6.6114     5.9200     6.5236     5.1561 
   H  67   13.0184    13.7953     5.4159     2.8788    15.2356    12.7306 
   H  68   12.5591    13.2057     2.8788     5.4159    14.7504    11.2461 
   H  69    7.0685     7.8653     5.4982     3.4635     9.1910     7.5256 
   H  70    5.0315     4.7398    10.1617    12.3531     5.4159     2.8787 
   H  71    4.8058     4.0087    13.9024    14.8853     2.8788     5.4159 
   H  72    3.8190     4.5665     6.0356     6.4292     6.0644     3.7673 
   H  73    4.5664     5.3282     5.4839     5.6372     6.8069     4.5329 
   H  74    3.4641     4.2611     7.1530     6.8014     5.5987     4.3737 
   H  75    2.6670     3.4641     7.6748     7.5629     4.8132     3.7623 
   H  76    7.9604     8.7549     4.9318     2.4674    10.1162     8.2182 
   H  77    2.7169     3.3946     6.9801     7.7457     4.9318     2.4674 
   H  78    5.8977     6.6668     7.5848     5.6863     7.7656     7.1204 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    1.9731     0.0000 
   H  57   15.4882    14.7559     0.0000 
   H  58   16.6927    16.1366     1.9732     0.0000 
   H  59    2.8788     4.5445    14.9250    15.8343     0.0000 
   H  60    4.5445     2.8788    12.3456    13.8833     6.2667     0.0000 
   H  61    7.5541     7.6205     8.7519     9.5448     6.2967     6.5460 
   H  62    6.8365     7.0227     9.5327    10.3417     5.5009     6.2013 
   H  63   16.8683    16.6456     4.5445     2.8787    15.5379    14.7554 
   H  64   12.7058    11.9000     2.8788     4.5445    12.3529     9.4667 
   H  65    8.3178     8.6610     9.1019     9.6052     6.5967     7.8755 
   H  66    8.9941     9.2275     8.3634     8.8199     7.3681     8.2341 
   H  67    1.6658     3.6205    15.9639    17.0072     1.6658     5.9661 
   H  68    3.6205     1.6658    14.0022    15.5176     5.9661     1.6658 
   H  69    6.7244     7.3601    10.8185    11.4328     4.7621     7.1495 
   H  70   14.3292    13.4573     1.6658     3.6206    14.0186    10.9351 
   H  71   17.5558    17.1555     3.6205     1.6657    16.4547    15.0543 
   H  72    9.1589     9.0264     7.0677     7.8130     8.0272     7.5355 
   H  73    8.4142     8.3643     7.8401     8.6099     7.2308     7.0447 
   H  74    9.8105     9.9325     7.5126     7.9017     8.2790     8.7290 
   H  75   10.5221    10.5618     6.8047     7.1224     9.0595     9.2050 
   H  76    5.7459     6.4784    11.5266    12.2454     3.7831     6.5383 
   H  77   10.3798    10.1096     5.7459     6.4784     9.3563     8.3640 
   H  78    8.9818     9.6459    10.2231    10.4512     6.8030     9.2506 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7970     0.0000 
   H  63    9.3521    10.1180     0.0000 
   H  64    6.4333     7.1627     6.2667     0.0000 
   H  65    1.4516     1.6888     8.9737     7.1149     0.0000 
   H  66    1.6889     2.2063     8.1850     6.4872     0.7971     0.0000 
   H  67    7.5635     6.7853    16.9002    13.2802     8.0510     8.7959 
   H  68    7.7384     7.2726    16.3035    11.1235     8.9602     9.4159 
   H  69    2.2127     1.6309    10.8494     8.6192     1.8776     2.6726 
   H  70    8.0642     8.8060     5.9661     1.6658     8.6629     7.9944 
   H  71   10.1753    10.9647     1.6658     5.9661    10.0019     9.2048 
   H  72    1.7320     2.5290     7.7095     4.9210     2.2064     1.6888 
   H  73    0.9351     1.7320     8.4609     5.6011     1.6889     1.4515 
   H  74    2.3121     2.9752     7.2623     5.8042     1.7321     0.9350 
   H  75    2.9753     3.6917     6.4784     5.2833     2.5292     1.7320 
   H  76    2.7805     2.0285    11.7792     9.1911     2.8161     3.5955 
   H  77    3.0691     3.8653     6.5383     3.7830     3.3947     2.7169 
   H  78    3.1206     3.1205     9.3635     8.5262     1.7102     2.0750 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    5.2371     0.0000 
   H  69    6.2770     7.9477     0.0000 
   H  70   14.9353    12.6000    10.2321     0.0000 
   H  71   17.7304    16.6580    11.8735     5.2371     0.0000 
   H  72    9.2658     8.9140     3.7598     6.4974     8.4647     0.0000 
   H  73    8.4810     8.3490     3.0231     7.2090     9.2508     0.7970 
   H  74    9.6802    10.0050     3.6062     7.2435     8.2699     1.4515 
   H  75   10.4410    10.5468     4.4026     6.6405     7.4728     1.6889 
   H  76    5.2789     7.1855     1.0000    10.8332    12.7559     4.4689 
   H  77   10.5628     9.8427     5.0728     5.2787     7.1855     1.3414 
   H  78    8.4032    10.1711     2.2901     9.9891    10.5972     3.7574 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    1.6888     0.0000 
   H  75    2.2063     0.7971     0.0000 
   H  76    3.6870     4.5177     5.3074     0.0000 
   H  77    2.1355     2.0354     1.6620     5.8080     0.0000 
   H  78    3.3700     2.7467     3.4185     3.2380     4.7432     0.0000 




ATOMIC CHARGES
   O   1   -0.4494407007
   O   2   -0.4494527691
   O   3   -0.2264675606
   O   4   -0.2264870314
   O   5   -0.4793262868
   O   6   -0.2489128482
   N   7   -0.2679183786
   N   8   -0.2811231493
   C   9    0.0445939908
   C  10    0.0445939900
   C  11   -0.0290049350
   C  12   -0.0290049350
   C  13   -0.0290049350
   C  14   -0.0290049350
   C  15   -0.0137372205
   C  16   -0.0137372205
   C  17   -0.0137372205
   C  18   -0.0137372205
   C  19    0.1048365871
   C  20    0.1048363870
   C  21   -0.0573036677
   C  22   -0.0573036677
   C  23   -0.0573036677
   C  24   -0.0573036677
   C  25   -0.0537412211
   C  26   -0.0537412211
   C  27   -0.0537412211
   C  28   -0.0537412211
   C  29   -0.0614457661
   C  30   -0.0614457661
   C  31   -0.0239539644
   C  32   -0.0614457661
   C  33   -0.0614457661
   C  34   -0.0611669520
   C  35   -0.0611669520
   C  36   -0.0494463707
   C  37   -0.0611669520
   C  38   -0.0611669520
   C  39    0.1230591228
   C  40   -0.0372132894
   C  41    0.0147186800
   C  42    0.4009474933
   C  43    0.4002968268
   C  44    0.3253548146
   H  45    0.0430859789
   H  46    0.0430859789
   H  47    0.0707292460
   H  48    0.0707292460
   H  49    0.0707292452
   H  50    0.0707292452
   H  51    0.0620668707
   H  52    0.0620668707
   H  53    0.0620668707
   H  54    0.0620668707
   H  55    0.0623704729
   H  56    0.0623704729
   H  57    0.0623704729
   H  58    0.0623704729
   H  59    0.0617671145
   H  60    0.0617671145
   H  61    0.0288426915
   H  62    0.0288426915
   H  63    0.0617671145
   H  64    0.0617671145
   H  65    0.0266466567
   H  66    0.0266466567
   H  67    0.0617762859
   H  68    0.0617762859
   H  69    0.0615185965
   H  70    0.0617762859
   H  71    0.0617762859
   H  72    0.0280297161
   H  73    0.0280297161
   H  74    0.0462915102
   H  75    0.0462915102
   H  76    0.1528457315
   H  77    0.1519931293
   H  78    0.2951129843


BOND ANGLES
  19    1   42   C3   O3   C2    120.001
  20    2   43   C3   O3   C2    120.001
  44    5   78   C2   O3   HO    119.997
  39    7   42   C3  Nam   C2    120.001
  39    7   76   C3  Nam   HC    120.002
  42    7   76   C2  Nam   HC    119.998
  41    8   43   C3  Nam   C2    119.998
  41    8   77   C3  Nam   HC    120.000
  43    8   77   C2  Nam   HC    120.002
  11    9   12  Car   C3  Car    108.001
  11    9   19  Car   C3   C3    126.001
  11    9   45  Car   C3   HC    170.998
  12    9   19  Car   C3   C3    125.998
  12    9   45  Car   C3   HC     62.997
  19    9   45   C3   C3   HC     63.001
  13   10   14  Car   C3  Car    107.998
  13   10   20  Car   C3   C3    126.005
  13   10   46  Car   C3   HC    170.991
  14   10   20  Car   C3   C3    125.997
  14   10   46  Car   C3   HC     62.993
  20   10   46   C3   C3   HC     63.004
   9   11   16   C3  Car  Car    107.998
   9   11   22   C3  Car  Car    131.118
  16   11   22  Car  Car  Car    120.885
   9   12   15   C3  Car  Car    107.994
   9   12   21   C3  Car  Car    131.121
  15   12   21  Car  Car  Car    120.885
  10   13   17   C3  Car  Car    108.004
  10   13   23   C3  Car  Car    131.108
  17   13   23  Car  Car  Car    120.888
  10   14   18   C3  Car  Car    107.995
  10   14   24   C3  Car  Car    131.115
  18   14   24  Car  Car  Car    120.891
  12   15   16  Car  Car  Car    108.004
  12   15   25  Car  Car  Car    120.877
  16   15   25  Car  Car  Car    131.119
  11   16   15  Car  Car  Car    108.004
  11   16   26  Car  Car  Car    120.877
  15   16   26  Car  Car  Car    131.119
  13   17   18  Car  Car  Car    108.001
  13   17   27  Car  Car  Car    120.882
  18   17   27  Car  Car  Car    131.117
  14   18   17  Car  Car  Car    108.003
  14   18   28  Car  Car  Car    120.877
  17   18   28  Car  Car  Car    131.121
   1   19    9   O3   C3   C3    120.001
   1   19   47   O3   C3   HC     80.004
   1   19   48   O3   C3   HC    160.002
   9   19   47   C3   C3   HC    159.996
   9   19   48   C3   C3   HC     79.997
  47   19   48   HC   C3   HC     79.999
   2   20   10   O3   C3   C3    120.001
   2   20   49   O3   C3   HC     79.997
   2   20   50   O3   C3   HC    159.996
  10   20   49   C3   C3   HC    160.002
  10   20   50   C3   C3   HC     80.004
  49   20   50   HC   C3   HC     79.999
  12   21   30  Car  Car  Car    119.559
  12   21   51  Car  Car   HC    120.211
  30   21   51  Car  Car   HC    120.230
  11   22   29  Car  Car  Car    119.559
  11   22   52  Car  Car   HC    120.211
  29   22   52  Car  Car   HC    120.230
  13   23   33  Car  Car  Car    119.556
  13   23   53  Car  Car   HC    120.225
  33   23   53  Car  Car   HC    120.219
  14   24   32  Car  Car  Car    119.553
  14   24   54  Car  Car   HC    120.227
  32   24   54  Car  Car   HC    120.219
  15   25   35  Car  Car  Car    119.561
  15   25   56  Car  Car   HC    120.218
  35   25   56  Car  Car   HC    120.221
  16   26   34  Car  Car  Car    119.561
  16   26   55  Car  Car   HC    120.218
  34   26   55  Car  Car   HC    120.221
  17   27   38  Car  Car  Car    119.558
  17   27   58  Car  Car   HC    120.221
  38   27   58  Car  Car   HC    120.221
  18   28   37  Car  Car  Car    119.562
  18   28   57  Car  Car   HC    120.212
  37   28   57  Car  Car   HC    120.226
  22   29   34  Car  Car  Car    119.558
  22   29   59  Car  Car   HC    120.215
  34   29   59  Car  Car   HC    120.227
  21   30   35  Car  Car  Car    119.558
  21   30   60  Car  Car   HC    120.215
  35   30   60  Car  Car   HC    120.227
  36   31   39   C3   C3   C3    120.001
  36   31   61   C3   C3   HC     80.006
  36   31   62   C3   C3   HC    159.996
  39   31   61   C3   C3   HC    159.993
  39   31   62   C3   C3   HC     80.004
  61   31   62   HC   C3   HC     79.990
  24   32   37  Car  Car  Car    119.559
  24   32   64  Car  Car   HC    120.218
  37   32   64  Car  Car   HC    120.223
  23   33   38  Car  Car  Car    119.558
  23   33   63  Car  Car   HC    120.228
  38   33   63  Car  Car   HC    120.214
  26   34   29  Car  Car  Car    119.560
  26   34   67  Car  Car   HC    120.219
  29   34   67  Car  Car   HC    120.221
  25   35   30  Car  Car  Car    119.560
  25   35   68  Car  Car   HC    120.219
  30   35   68  Car  Car   HC    120.221
  31   36   40   C3   C3   C3    120.001
  31   36   65   C3   C3   HC     79.997
  31   36   66   C3   C3   HC    160.004
  40   36   65   C3   C3   HC    160.002
  40   36   66   C3   C3   HC     79.995
  65   36   66   HC   C3   HC     80.007
  28   37   32  Car  Car  Car    119.558
  28   37   70  Car  Car   HC    120.225
  32   37   70  Car  Car   HC    120.217
  27   38   33  Car  Car  Car    119.558
  27   38   71  Car  Car   HC    120.216
  33   38   71  Car  Car   HC    120.226
   7   39   31  Nam   C3   C3    120.001
   7   39   44  Nam   C3   C2    120.001
   7   39   69  Nam   C3   HC     59.998
  31   39   44   C3   C3   C2    119.999
  31   39   69   C3   C3   HC    179.974
  44   39   69   C2   C3   HC     60.002
  36   40   41   C3   C3   C3    120.001
  36   40   72   C3   C3   HC    159.993
  36   40   73   C3   C3   HC     80.004
  41   40   72   C3   C3   HC     80.006
  41   40   73   C3   C3   HC    159.996
  72   40   73   HC   C3   HC     79.990
   8   41   40  Nam   C3   C3    119.998
   8   41   74  Nam   C3   HC    160.007
   8   41   75  Nam   C3   HC     79.998
  40   41   74   C3   C3   HC     79.995
  40   41   75   C3   C3   HC    160.004
  74   41   75   HC   C3   HC     80.009
   1   42    3   O3   C2   O2    120.001
   1   42    7   O3   C2  Nam    120.001
   3   42    7   O2   C2  Nam    119.999
   2   43    4   O3   C2   O2    120.001
   2   43    8   O3   C2  Nam    120.001
   4   43    8   O2   C2  Nam    119.998
   5   44    6   O3   C2   O2    120.001
   5   44   39   O3   C2   C3    120.001
   6   44   39   O2   C2   C3    119.999


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


CHIRAL ATOMS
  73   40   41   75    179.974