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(2R)-3-(1-tert-butoxycarbonylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
(2R)-3-(1-tert-butoxycarbonylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid ID: AN-31167
CAS:163619-04-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC1c2c(c3c1cccc3)cccc2)C(=O)N[C@H](Cc1c2c(n(c1)C(=O)OC(C)(C)C)cccc2)C(=O)O	16213150
FORMULA: C31H30N2O6
MASS: 526.5797
EXACT MASS: 526.2103867
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.3267     0.0000 
   O   3    1.7320     6.0610     0.0000 
   O   4    4.0000     3.4156     2.6457     0.0000 
   O   5    6.2389     1.7320     4.7567     2.2566     0.0000 
   O   6    2.6457     5.1217     1.0000     1.7320     3.7641     0.0000 
   N   7    5.6655     1.7320     4.5433     1.9643     1.7320     3.6854 
   N   8    1.7320     5.7546     1.7320     2.6457     4.8834     2.0000 
   C   9    1.7320     8.9580     3.0000     5.5678     7.7459     4.0000 
   C  10    2.0885     9.4043     3.6778     6.0880     8.3219     4.6585 
   C  11    2.6766     9.7275     3.6778     6.3140     8.4211     4.6585 
   C  12    3.0608    10.3869     4.5663     7.0483     9.2677     5.5613 
   C  13    3.3317    10.5693     4.5663     7.1701     9.3229     5.5613 
   C  14    1.0000     7.9839     2.0000     4.5826     6.7484     3.0000 
   C  15    2.0884     9.1077     3.8194     5.9334     8.1900     4.7222 
   C  16    3.2683     9.8436     3.8194     6.4440     8.4156     4.7222 
   C  17    4.3389    11.4999     5.4538     8.0879    10.1949     6.4336 
   C  18    3.8368    11.0991     5.4538     7.8300    10.0748     6.4336 
   C  19    4.3589     3.3236     3.6055     1.7320     3.0519     2.9999 
   C  20    3.4641     4.3069     2.9999     2.0000     3.8434     2.6457 
   C  21    2.6457     4.7552     2.0000     1.7320     3.9230     1.7320 
   C  22    5.2388     3.0569     4.5921     2.6031     3.3251     3.9900 
   C  23    5.9651     2.0845     5.0829     2.7036     2.6707     4.3321 
   C  24    4.2897    10.8275     4.8370     7.4428     9.3607     5.7136 
   C  25    3.1059     9.8952     4.8370     6.8293     9.0793     5.7136 
   C  26    3.8550    10.8706     5.5700     7.7317     9.9881     6.5004 
   C  27    4.7435    11.6202     5.5700     8.2109    10.2123     6.5004 
   C  28    4.6765     2.6708     3.5671     1.0957     2.0846     2.7491 
   C  29    1.0000     6.3385     1.0000     3.0000     5.2408     1.7320 
   C  30    8.0716     1.0000     6.6904     4.0842     2.0000     5.7135 
   C  31    5.6142     3.7901     5.2417     3.5355     4.2883     4.7666 
   C  32    6.9134     2.0895     6.0804     3.6833     3.2471     5.3305 
   C  33    6.3692     1.0001     5.0662     2.4232     0.9999     4.1223 
   C  34    3.0000     4.3783     1.7320     1.0000     3.2481     1.0000 
   C  35    6.6129     3.7928     6.2137     4.3309     4.6690     5.6892 
   C  36    7.2020     3.0636     6.5847     4.3920     4.2280     5.9341 
   C  37    8.8667     1.9999     7.4018     4.8676     2.6457     6.4074 
   C  38    8.7409     1.4143     7.4592     4.8175     2.9093     6.5070 
   C  39    7.4765     1.4142     5.9902     3.4861     1.2393     4.9947 
   H  40    1.2582     8.5786     2.7741     5.2279     7.4475     3.7593 
   H  41    1.0813     7.4770     1.4332     4.0630     6.1890     2.4267 
   H  42    1.5967     8.2540     2.1943     4.8384     6.9283     3.1670 
   H  43    3.1407     9.3745     3.4169     5.9978     7.9058     4.2664 
   H  44    1.7040     8.5161     3.4168     5.3864     7.6404     4.2664 
   H  45    4.7842    12.0173     5.9927     8.6125    10.7450     6.9810 
   H  46    4.4125    11.6993     5.9927     8.4118    10.6503     6.9810 
   H  47    3.1022     4.9173     2.9561     2.5068     4.4500     2.8113 
   H  48    3.8917     4.3425     3.5888     2.5068     4.1239     3.2656 
   H  49    2.6009     5.0744     2.3716     2.2901     4.4040     2.2901 
   H  50    3.3697     9.8211     5.0755     6.8774     9.1068     5.8946 
   H  51    4.7127    10.9729     5.0756     7.6258     9.4535     5.8947 
   H  52    4.4040     2.9469     3.1317     0.5168     1.9634     2.2418 
   H  53    4.4379    11.3511     6.1613     8.2651    10.5189     7.0793 
   H  54    5.3634    12.2010     6.1613     8.7968    10.7715     7.0793 
   H  55    1.8397     6.0724     2.2901     3.1408     5.3360     2.6200 
   H  56    5.3008     4.3690     5.1143     3.7139     4.7377     4.7518 
   H  57    7.3800     1.7002     6.4451     3.9397     3.1201     5.6394 
   H  58    6.9196     4.3728     6.6480     4.8918     5.2887     6.1812 
   H  59    7.8143     3.3201     7.2032     4.9793     4.6492     6.5436 
   H  60    8.0008     1.9038     6.4702     4.0331     1.7777     5.4705 
   H  61    7.1530     1.9038     5.6020     3.2171     1.0062     4.6020 
   H  62    6.9679     1.0698     5.5382     2.9679     0.8248     4.5537 
   H  63    8.3100     1.0698     7.1012     4.4568     2.7583     6.1749 
   H  64    9.1860     1.9038     7.9617     5.3159     3.4980     7.0255 
   H  65    9.1934     1.9038     7.8498     5.2269     3.1763     6.8790 
   H  66    9.2391     2.0939     7.8292     5.2446     3.0874     6.8434 
   H  67    9.3796     2.6200     7.8745     5.3896     3.1408     6.8757 
   H  68    8.5234     2.0939     7.0034     4.5444     2.2884     6.0040 
   H  69    4.3433     3.3402     2.8292     0.6201     1.9277     1.8397 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    4.0465     0.0000 
   C   9    7.3363     3.4641     0.0000 
   C  10    7.7259     3.7045     0.9999     0.0000 
   C  11    8.1535     4.3965     1.0000     1.6181     0.0000 
   C  12    8.7164     4.7030     1.6180     1.0000     1.6181     0.0000 
   C  13    8.9539     5.0579     1.6180     1.6180     1.0001     1.0000 
   C  14    6.3845     2.6457     1.0000     1.7819     1.7820     2.5876 
   C  15    7.3905     3.3568     1.8587     1.0416     2.6437     1.7760 
   C  16    8.3624     4.8896     1.8588     2.6437     1.0416     2.6084 
   C  17    9.9128     6.0703     2.6082     2.6437     1.7760     1.8588 
   C  18    9.3979     5.3515     2.6082     1.7760     2.6437     1.0416 
   C  19    1.6095     2.6457     6.0827     6.3451     6.9763     7.3448 
   C  20    2.5788     1.7320     5.1961     5.3931     6.1232     6.3929 
   C  21    3.0519     1.0000     4.3589     4.6796     5.2444     5.6742 
   C  22    1.6118     3.5072     6.9706     7.1578     7.8896     8.1564 
   C  23    0.9941     4.2573     7.6838     7.9565     8.5623     8.9563 
   C  24    9.3746     5.9289     2.7661     3.3793     1.8001     3.0557 
   C  25    8.1654     4.2002     2.7661     1.8001     3.3793     2.0693 
   C  26    9.1453     5.1367     3.0555     2.0693     3.3792     1.8000 
   C  27   10.1067     6.4548     3.0556     3.3792     2.0693     2.7661 
   C  28    0.9941     3.0842     6.3424     6.7435     7.1609     7.7313 
   C  29    4.6944     1.0000     2.6457     3.0882     3.5128     4.0553 
   C  30    2.6458     6.5717     9.6496    10.1594    10.3676    11.1279 
   C  31    2.5577     3.9113     7.3307     7.3864     8.2908     8.3705 
   C  32    1.8228     5.1910     8.6396     8.8714     9.5326     9.8712 
   C  33    0.9999     4.8420     7.9805     8.4534     8.7372     9.4296 
   C  34    2.8139     1.7320     4.5826     5.0880     5.3564     6.0499 
   C  35    2.9792     4.9112     8.3271     8.3638     9.2895     9.3428 
   C  36    2.6955     5.4721     8.9326     9.0568     9.8671    10.0487 
   C  37    3.6054     7.4336    10.3914    10.9537    11.0610    11.9067 
   C  38    3.1196     7.1603    10.3700    10.8177    11.1314    11.8010 
   C  39    2.5035     6.0913     8.9829     9.5605     9.6470    10.5070 
   H  40    6.9231     2.9634     0.6200     0.9063     1.6153     1.8211 
   H  41    5.9169     2.4059     1.5967     2.3985     2.2509     3.2016 
   H  42    6.7086     3.1512     1.0813     2.0508     1.4934     2.6729 
   H  43    7.9386     4.6513     2.0230     2.9362     1.4558     3.0736 
   H  44    6.7942     2.7776     2.0229     1.4558     2.9362     2.3299 
   H  45   10.4084     6.5061     3.0736     2.9362     2.3300     2.0230 
   H  46   10.0027     5.9577     3.0735     2.3300     2.9362     1.4558 
   H  47    3.1929     1.4156     4.8211     4.9295     5.7788     5.9251 
   H  48    2.6647     2.1829     5.6148     5.7228     6.5677     6.7168 
   H  49    3.3443     0.8743     4.3318     4.5200     5.2700     5.5199 
   H  50    8.0893     4.2317     3.2869     2.3594     3.9632     2.6893 
   H  51    9.5777     6.2941     3.2870     3.9632     2.3594     3.6742 
   H  52    1.4479     2.9388     6.0128     6.4907     6.7843     7.4631 
   H  53    9.6212     5.6472     3.6740     2.6893     3.9631     2.3593 
   H  54   10.7025     7.0734     3.6741     3.9631     2.6893     3.2869 
   H  55    4.3433     0.6201     3.5192     3.5882     4.4964     4.5839 
   H  56    3.0272     3.6485     6.9917     6.9785     7.9688     7.9500 
   H  57    1.9872     5.6729     9.0965     9.3707     9.9676    10.3706 
   H  58    3.5979     5.2539     8.6116     8.5814     9.5887     9.5450 
   H  59    3.2152     6.0859     9.5440     9.6537    10.4819    10.6432 
   H  60    3.1228     6.6598     9.4696    10.0779    10.1016    11.0129 
   H  61    2.6112     5.8598     8.6020     9.2241     9.2264    10.1525 
   H  62    1.8848     5.5339     8.5135     9.0559     9.2117    10.0139 
   H  63    2.6488     6.6925     9.9660    10.3744    10.7563    11.3640 
   H  64    3.5256     7.5687    10.8389    11.2512    11.6230    12.2407 
   H  65    3.6354     7.6498    10.7944    11.2777    11.5276    12.2536 
   H  66    3.8024     7.7482    10.8022    11.3274    11.5018    12.2924 
   H  67    4.2100     7.9842    10.8722    11.4625    11.5137    12.4056 
   H  68    3.5086     7.1590    10.0022    10.6031    10.6381    11.5416 
   H  69    2.1488     3.1408     5.8193     6.4157     6.4981     7.3508 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5876     0.0000 
   C  15    2.6083     2.2728     0.0000 
   C  16    1.7761     2.2729     3.6489     0.0000 
   C  17    1.0416     3.5284     3.5958     2.0693     0.0000 
   C  18    1.8587     3.5284     2.0693     3.5958     2.3699     0.0000 
   C  19    7.6904     5.1961     5.9064     7.3379     8.6901     7.9501 
   C  20    6.7871     4.3589     4.9167     6.5677     7.8020     6.9683 
   C  21    5.9716     3.4641     4.3565     5.6231     6.9639     6.3471 
   C  22    8.5635     6.1174     6.6297     8.2938     9.5774     8.6947 
   C  23    9.2951     6.7803     7.4976     8.8758    10.2888     9.5501 
   C  24    2.0694     3.3015     4.4192     1.0416     1.8001     3.9012 
   C  25    3.0556     3.3014     1.0416     4.4192     3.9012     1.8001 
   C  26    2.7660     3.8165     1.8001     4.3972     3.3968     1.0416 
   C  27    1.8001     3.8166     4.3972     1.8001     1.0416     3.3968 
   C  28    7.9599     5.3906     6.4392     7.3858     8.9191     8.4291 
   C  29    4.2636     1.7320     3.0120     3.9233     5.2414     4.8340 
   C  30   11.2459     8.6601     9.9271    10.4011    12.1436    11.8831 
   C  31    8.8785     6.5563     6.7370     8.7955     9.9115     8.8018 
   C  32   10.2450     7.7515     8.3611     9.8665    11.2474    10.4250 
   C  33    9.5881     7.0010     8.1984     8.8439    10.5110    10.1654 
   C  34    6.1914     3.6055     4.9492     5.5511     7.1251     6.8309 
   C  35    9.8684     7.5563     7.6864     9.7943    10.9032     9.7442 
   C  36   10.5097     8.1023     8.4464    10.2918    11.5331    10.5145 
   C  37   11.9679     9.3941    10.7769    11.0213    12.8329    12.6974 
   C  38   11.9799     9.3935    10.5093    11.2237    12.9052    12.5085 
   C  39   10.5558     7.9847     9.4154     9.6124    11.4187    11.3116 
   H  40    2.1026     0.9063     1.4226     2.4608     3.1312     2.6807 
   H  41    3.1346     0.6200     2.8113     2.5211     4.0254     4.1484 
   H  42    2.4337     0.6200     2.7361     1.7409     3.2668     3.6832 
   H  43    2.3299     2.1494     3.8790     0.6200     2.6892     4.0933 
   H  44    3.0735     2.1494     0.6200     3.8790     4.0933     2.6892 
   H  45    1.4558     4.0334     3.7989     2.6893     0.6200     2.2495 
   H  46    2.0230     4.0334     2.6893     3.7989     2.2495     0.6200 
   H  47    6.3818     4.0507     4.3851     6.3037     7.4101     6.4490 
   H  48    7.1787     4.8281     5.1526     7.0686     8.2064     7.2206 
   H  49    5.9167     3.5192     4.0699     5.7552     6.9349     6.1104 
   H  50    3.6741     3.7134     1.4558     4.9986     4.5187     2.3594 
   H  51    2.6894     3.7135     4.9986     1.4558     2.3594     4.5187 
   H  52    7.6227     5.0370     6.2772     6.9419     8.5548     8.2145 
   H  53    3.2868     4.4332     2.3594     4.9675     3.8120     1.4559 
   H  54    2.3594     4.4332     4.9675     2.3594     1.4559     3.8120 
   H  55    5.0547     2.8292     3.0778     5.1021     6.0881     5.1294 
   H  56    8.5059     6.2696     6.2777     8.5317     9.5447     8.3320 
   H  57   10.7090     8.1860     8.8957    10.2551    11.6999    10.9535 
   H  58   10.1202     7.8849     7.8482    10.1424    11.1599     9.8861 
   H  59   11.1168     8.7190     9.0252    10.9113    12.1423    11.0911 
   H  60   11.0263     8.4698     9.9661    10.0199    11.8670    11.8376 
   H  61   10.1538     7.6020     9.1388     9.1440    10.9910    10.9882 
   H  62   10.1014     7.5195     8.8738     9.2285    10.9871    10.7957 
   H  63   11.5814     9.0013    10.0269    10.8966    12.5249    12.0438 
   H  64   12.4535     9.8717    10.9006    11.7474    13.3932    12.9198 
   H  65   12.3965     9.8091    11.0054    11.5746    13.3036    12.9860 
   H  66   12.3921     9.8093    11.1033    11.5005    13.2769    13.0555 
   H  67   12.4349     9.8728    11.3163    11.4330    13.2802    13.2151 
   H  68   11.5614     9.0025    10.4772    10.5568    12.4040    12.3601 
   H  69    7.3954     4.8212     6.3443     6.5308     8.2732     8.1784 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    0.9941     1.7764     2.6708     0.0000 
   C  23    1.6118     2.5819     3.3251     1.0001     0.0000 
   C  24    8.3755     7.6093     6.6633     9.3338     9.9065     0.0000 
   C  25    6.6246     5.6246     5.1855     7.2608     8.1779     5.0547 
   C  26    7.6249     6.6264     6.1331     8.2854     9.1919     4.8354 
   C  27    9.0033     8.1749     7.2729     9.9331    10.5721     1.0416 
   C  28    0.9940     1.7763     2.0845     1.6095     1.6095     8.4036 
   C  29    3.4641     2.6457     1.7320     4.3906     5.0512     4.9649 
   C  30    4.2551     5.2176     5.5740     4.0513     3.0842    11.3548 
   C  31    1.8228     2.2533     3.2471     1.0000     1.7321     9.8363 
   C  32    2.5577     3.4783     4.2883     1.7321     1.0000    10.8991 
   C  33    2.5788     3.5105     3.8434     2.5819     1.7764     9.8275 
   C  34    2.0000     1.7320     1.0000     2.9905     3.3731     6.5686 
   C  35    2.6956     3.2418     4.2281     1.7320     2.0000    10.8352 
   C  36    2.9792     3.7444     4.6690     2.0000     1.7320    11.3323 
   C  37    5.2120     6.1560     6.4441     5.0478     4.0840    11.9427 
   C  38    4.6732     5.6690     6.1621     4.2611     3.2612    12.1968 
   C  39    4.0464     4.9305     5.1154     4.0828     3.2233    10.5406 
   H  40    5.6051     4.6883     3.9011     6.4645     7.2145     3.3854 
   H  41    4.8211     4.0507     3.1022     5.7729     6.3748     3.5619 
   H  42    5.6147     4.8280     3.8917     6.5617     7.1716     2.7822 
   H  43    6.9952     6.2774     5.3068     7.9675     8.4991     1.4558 
   H  44    5.2965     4.3042     3.7739     6.0111     6.8836     4.7361 
   H  45    9.1429     8.2323     7.4264    10.0084    10.7490     2.3593 
   H  46    8.5639     7.5841     6.9510     9.3134    10.1656     3.9421 
   H  47    1.5967     0.6200     1.0813     2.2458     3.1295     7.3421 
   H  48    1.0812     0.6200     1.5968     1.4886     2.4293     8.1090 
   H  49    1.8397     0.8743     0.6201     2.6486     3.4440     6.7957 
   H  50    6.5149     5.5189     5.1858     7.0816     8.0272     5.6622 
   H  51    8.6606     7.9386     6.9715     9.6332    10.1583     0.6201 
   H  52    1.4478     1.9693     1.9633     2.2072     2.2072     7.9458 
   H  53    8.0772     7.0772     6.6367     8.6962     9.6231     5.3471 
   H  54    9.6153     8.7920     7.8859    10.5483    11.1799     1.4559 
   H  55    2.8292     1.8397     1.4158     3.5780     4.4215     6.1281 
   H  56    1.9872     2.1273     3.1202     1.4157     2.2901     9.5680 
   H  57    3.0272     3.9874     4.7377     2.2901     1.4157    11.2802 
   H  58    3.2153     3.6504     4.6493     2.2901     2.6200    11.1803 
   H  59    3.5979     4.3603     5.2887     2.6200     2.2900    11.9519 
   H  60    4.6642     5.5400     5.6935     4.6964     3.8207    10.9252 
   H  61    4.0378     4.8485     4.9125     4.2228     3.4552    10.0525 
   H  62    3.4295     4.3240     4.5485     3.4715     2.6364    10.1792 
   H  63    4.1503     5.1501     5.7001     3.6795     2.6824    11.8858 
   H  64    5.0156     6.0156     6.5768     4.4992     3.5121    12.7302 
   H  65    5.2172     6.2064     6.6498     4.8522     3.8526    12.5307 
   H  66    5.4077     6.3802     6.7506     5.1310     4.1400    12.4373 
   H  67    5.8127     6.7468     7.0011     5.6664     4.7040    12.3339 
   H  68    5.0849     5.9879     6.1849     5.0403     4.1217    11.4603 
   H  69    2.2901     2.6200     2.2901     3.0860     3.0221     7.4995 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0416     0.0000 
   C  27    4.8354     4.4109     0.0000 
   C  28    7.2451     8.2088     9.1216     0.0000 
   C  29    3.9868     4.8052     5.5435     3.7016     0.0000 
   C  30   10.7510    11.7071    12.1945     3.5072     7.0734     0.0000 
   C  31    7.2429     8.2831    10.3567     2.5962     4.8749     4.7877 
   C  32    8.9876    10.0147    11.5527     2.5963     6.0198     3.0201 
   C  33    9.0189     9.9760    10.6217     1.7764     5.3752     1.7321 
   C  34    5.8644     6.7490     7.2931     1.8351     2.0000     5.0792 
   C  35    8.1461     9.1877    11.3559     3.3000     5.8725     4.7466 
   C  36    8.9732    10.0128    11.9188     3.3000     6.3815     3.9533 
   C  37   11.6296    12.5674    12.8211     4.4122     7.8669     0.9999 
   C  38   11.2807    12.2644    13.0071     4.0795     7.7527     1.0000 
   C  39   10.2914    11.2114    11.4117     3.1558     6.4778     0.9999 
   H  40    2.4241     2.9111     3.6535     5.9333     2.2406     9.3090 
   H  41    3.8511     4.4176     4.2005     4.9275     1.4156     8.1221 
   H  42    3.7300     4.1198     3.4040     5.7208     2.1828     8.8789 
   H  43    4.7361     4.8260     2.3593     6.9749     3.6594     9.8993 
   H  44    1.4558     2.3593     4.8260     5.8513     2.5359     9.3479 
   H  45    3.9421     3.2898     1.4558     9.4143     5.7193    12.6813 
   H  46    2.3593     1.4558     3.2898     9.0306     5.4122    12.4742 
   H  47    5.0495     6.0624     7.8450     2.3930     2.4059     5.8348 
   H  48    5.7722     6.7969     8.6316     2.0448     3.1512     5.2989 
   H  49    4.8211     5.8051     7.3292     2.4404     1.8397     5.9450 
   H  50    0.6201     1.4559     5.4554     7.2023     4.1643    10.7063 
   H  51    5.6622     5.4554     1.4559     8.6226     5.3099    11.4532 
   H  52    7.1389     8.0682     8.7016     0.6200     3.4078     3.6696 
   H  53    1.4559     0.6201     4.8461     8.7000     5.3711    12.2052 
   H  54    5.3471     4.8461     0.6201     9.7198     6.1580    12.7592 
   H  55    3.8229     4.8052     6.5656     3.4268     1.4158     6.9340 
   H  56    6.7310     7.7726    10.0381     2.8922     4.6392     5.3688 
   H  57    9.5488    10.5707    11.9670     2.8922     6.4597     2.5430 
   H  58    8.2355     9.2744    11.6580     3.8842     6.2365     5.3094 
   H  59    9.5267    10.5678    12.5352     3.8842     6.9997     4.1244 
   H  60   10.8568    11.7647    11.8198     3.7639     7.0055     1.1766 
   H  61   10.0459    10.9387    10.9440     3.0841     6.1613     1.6200 
   H  62    9.7326    10.6654    11.0232     2.5534     5.9679     1.1766 
   H  63   10.7733    11.7673    12.6676     3.6335     7.3319     1.1767 
   H  64   11.6401    12.6374    13.5235     4.5098     8.2068     1.6201 
   H  65   11.7988    12.7722    13.3667     4.5662     8.1987     1.1766 
   H  66   11.9268    12.8837    13.2982     4.6823     8.2400     1.1766 
   H  67   12.1839    13.1109    13.2327     4.9916     8.3812     1.6200 
   H  68   11.3586    12.2745    12.3567     4.2167     7.5266     1.1766 
   H  69    7.2743     8.1439     8.3202     1.4896     3.3533     3.8777 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.0000     0.0000 
   C  33    3.4783     2.2534     0.0000 
   C  34    3.7755     4.3731     3.3979     0.0000 
   C  35    1.0000     1.7320     3.7443     4.6904     0.0000 
   C  36    1.7321     0.9999     3.2418     4.9431     1.0001     0.0000 
   C  37    5.7860     3.9844     2.6457     5.8673     5.7160     4.8858 
   C  38    4.8301     2.8786     2.3943     5.7885     4.5805     3.6686 
   C  39    4.9511     3.4576     1.5060     4.4821     5.1066     4.4495 
   H  40    6.7805     8.1544     7.6154     4.2301     7.7729     8.4070 
   H  41    6.2885     7.3598     6.4863     3.1102     7.2851     7.7707 
   H  42    7.0547     8.1560     7.2602     3.8981     8.0534     8.5576 
   H  43    8.5241     9.4957     8.3746     5.1426     9.5180     9.9673 
   H  44    6.1196     7.7428     7.6170     4.4143     7.0721     7.8273 
   H  45   10.2980    11.6959    11.0333     7.6390    11.2827    11.9446 
   H  46    9.4212    11.0433    10.7603     7.4119    10.3622    11.1344 
   H  47    2.5120     3.9762     4.1302     2.0295     3.5109     4.1324 
   H  48    1.7284     3.2184     3.6498     2.3451     2.7283     3.3360 
   H  49    3.0408     4.3519     4.2162     1.6200     4.0403     4.6011 
   H  50    6.9827     8.7938     8.9781     5.9424     7.8519     8.7143 
   H  51   10.1819    11.1560     9.9750     6.7946    11.1775    11.6331 
   H  52    3.1773     3.1774     1.9693     1.4315     3.9139     3.9139 
   H  53    8.6364    10.4184    10.4731     7.2910     9.5146    10.3685 
   H  54   10.9763    12.1625    11.2016     7.8885    11.9755    12.5355 
   H  55    3.8238     5.3024     5.2028     2.2901     4.8153     5.4713 
   H  56    0.6200     2.6200     3.9874     3.7907     1.4157     2.2901 
   H  57    2.6201     0.6200     2.1272     4.7177     2.2901     1.4157 
   H  58    1.4158     2.2900     4.3603     5.1882     0.6200     1.4158 
   H  59    2.2901     1.4157     3.6504     5.5553     1.4158     0.6200 
   H  60    5.5518     3.9884     2.1242     5.0202     5.6685     4.9673 
   H  61    5.1483     3.8363     1.6788     4.1897     5.4114     4.8362 
   H  62    4.3558     2.9618     0.8902     3.9679     4.5600     3.9614 
   H  63    4.2176     2.2589     2.0632     5.4001     3.9617     3.0581 
   H  64    4.9585     2.9619     2.9036     6.2682     4.5852     3.6217 
   H  65    5.4442     3.4984     2.8243     6.2145     5.1995     4.2818 
   H  66    5.7875     3.8888     2.9083     6.2425     5.6105     4.7213 
   H  67    6.4053     4.5900     3.2380     6.3859     6.3220     5.4760 
   H  68    5.8506     4.1711     2.5121     5.5363     5.8855     5.1207 
   H  69    4.0529     3.9556     2.3445     1.4158     4.7894     4.7485 

              C  37      C  38      C  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.4141     0.0000 
   C  39    1.4142     2.0000     0.0000 
   H  40   10.0858     9.9928     8.6868     0.0000 
   H  41    8.8335     8.8805     7.4212     1.5091     0.0000 
   H  42    9.5677     9.6534     8.1537     1.3137     0.7970     0.0000 
   H  43   10.4932    10.7416     9.0890     2.5620     2.2455     1.5448 
   H  44   10.2099     9.9138     8.8591     1.4574     2.5974     2.7006 
   H  45   13.3871    13.4264    11.9734     3.5440     4.5598     3.8218 
   H  46   13.2791    13.1100    11.8885     3.2218     4.6506     4.1250 
   H  47    6.7755     6.2693     5.5484     4.2798     3.8190     4.5664 
   H  48    6.2689     5.6462     5.1262     5.0766     4.5664     5.3282 
   H  49    6.8508     6.4610     5.5625     3.8164     3.2553     4.0148 
   H  50   11.6101    11.1876    10.2998     2.8784     4.2220     4.1918 
   H  51   11.9976    12.3218    10.6077     3.8999     3.8945     3.1494 
   H  52    4.4997     4.3574     3.1537     5.6472     4.5352     5.3178 
   H  53   13.0800    12.7361    11.7357     3.5272     5.0315     4.7397 
   H  54   13.3690    13.5827    11.9627     4.2694     4.8057     4.0088 
   H  55    7.8285     7.4607     6.5190     2.9576     2.7170     3.3946 
   H  56    6.3685     5.4422     5.4800     6.4217     6.0528     6.7971 
   H  57    3.4702     2.2907     3.1123     8.6301     7.7668     8.5637 
   H  58    6.2654     5.0806     5.7066     8.0398     7.6520     8.4050 
   H  59    4.9998     3.6915     4.7322     9.0143     8.3902     9.1767 
   H  60    1.0698     2.0939     0.6200     9.1959     7.8941     8.6095 
   H  61    1.9038     2.6201     0.6201     8.3380     7.0230     7.7348 
   H  62    1.9037     2.0939     0.6199     8.1929     6.9713     7.7207 
   H  63    1.9038     0.6201     2.0939     9.5665     8.5081     9.2905 
   H  64    1.9038     0.6200     2.6200    10.4423     9.3735    10.1534 
   H  65    1.0698     0.6199     2.0939    10.4384     9.2794    10.0415 
   H  66    0.6200     1.0697     1.9038    10.4724     9.2623    10.0102 
   H  67    0.6201     1.9038     1.9038    10.5863     9.3013    10.0212 
   H  68    0.6200     1.9038     1.0698     9.7235     8.4286     9.1459 
   H  69    4.5733     4.6973     3.1636     5.5330     4.2619     5.0066 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.0183     0.0000 
   H  45    3.3092     4.3450     0.0000 
   H  46    4.3450     3.3092     1.9731     0.0000 
   H  47    6.0643     3.7672     7.8128     7.0676     0.0000 
   H  48    6.8070     4.5330     8.6098     7.8401     0.7971     0.0000 
   H  49    5.4983     3.4635     7.3601     6.7243     0.5869     1.3134 
   H  50    5.2874     1.6658     4.5445     2.8788     4.9209     5.6011 
   H  51    1.6658     5.2874     2.8788     4.5445     7.7095     8.4610 
   H  52    6.5039     5.7117     9.0704     8.8046     2.5445     2.3802 
   H  53    5.4158     2.8787     3.6205     1.6658     6.4974     7.2091 
   H  54    2.8787     5.4158     1.6658     3.6205     8.4647     9.2509 
   H  55    4.9319     2.4674     6.4783     5.7459     1.3414     2.1355 
   H  56    8.2981     5.6656     9.9067     8.9495     2.2338     1.5254 
   H  57    9.8600     8.2794    12.1633    11.5702     4.5144     3.7772 
   H  58    9.8949     7.2426    11.5140    10.5001     3.8388     3.0897 
   H  59   10.5872     8.4072    12.5488    11.7107     4.7361     3.9391 
   H  60    9.4807     9.4181    12.4312    12.4078     6.1567     5.7445 
   H  61    8.6067     8.6005    11.5562    11.5540     5.4561     5.1152 
   H  62    8.7238     8.3087    11.5308    11.3793     4.9431     4.5084 
   H  63   10.4343     9.4252    13.0331    12.6500     5.7403     5.0918 
   H  64   11.2767    10.2978    13.9044    13.5263     6.6006     5.9363 
   H  65   11.0750    10.4163    13.8362    13.5827     6.8135     6.2129 
   H  66   10.9841    10.5245    13.8217    13.6450     6.9952     6.4358 
   H  67   10.8914    10.7564    13.8430    13.7911     7.3668     6.8747 
   H  68   10.0167     9.9242    12.9676    12.9327     6.6070     6.1602 
   H  69    6.0443     5.8214     8.8196     8.7457     3.1205     3.1205 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.7620     0.0000 
   H  51    7.1495     6.2667     0.0000 
   H  52    2.4451     7.1491     8.1364     0.0000 
   H  53    6.2769     1.6658     5.9661     8.5855     0.0000 
   H  54    7.9477     5.9661     1.6658     9.2910     5.2371     0.0000 
   H  55    1.0000     3.7830     6.5383     3.3735     5.2788     7.1855 
   H  56    2.8047     6.4441     9.9425     3.4234     8.1047    10.6581 
   H  57    4.8546     9.3708    11.5118     3.4234    10.9860    12.5721 
   H  58    4.3968     7.9003    11.5457     4.4924     9.5661    12.2781 
   H  59    5.2137     9.2497    12.2530     4.4924    10.9093    13.1522 
   H  60    6.1557    10.8792    10.9638     3.7303    12.2966    12.3592 
   H  61    5.4053    10.0895    10.0977     2.9610    11.4788    11.4848 
   H  62    4.9758     9.7255    10.2767     2.5972    11.1811    11.5858 
   H  63    5.9632    10.6611    12.0380     3.9731    12.2268    13.2520 
   H  64    6.8349    11.5195    12.8699     4.8387    13.0927    14.1047 
   H  65    6.9782    11.7232    12.6297     4.7912    13.2546    13.9332 
   H  66    7.1181    11.8782    12.5105     4.8410    13.3813    13.8544 
   H  67    7.4247    12.1781    12.3639     5.0456    13.6311    13.7701 
   H  68    6.6310    11.3696    11.4954     4.2226    12.8017    12.8953 
   H  69    2.8737     7.3582     7.6333     0.8787     8.6941     8.8901 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.4731     0.0000 
   H  57    5.8243     3.2400     0.0000 
   H  58    5.0931     1.6200     2.8059     0.0000 
   H  59    6.0720     2.8059     1.6200     1.6200     0.0000 
   H  60    7.1028     6.0886     3.5928     6.2603     5.2068     0.0000 
   H  61    6.3278     5.6376     3.5619     6.0236     5.1707     0.8768 
   H  62    5.9426     4.8743     2.6896     5.1681     4.2949     1.2399 
   H  63    6.9626     4.8317     1.6716     4.4670     3.1111     2.3532 
   H  64    7.8337     5.5779     2.3442     5.0341     3.5403     2.6924 
   H  65    7.9759     6.0545     2.9101     5.6954     4.2830     2.0001 
   H  66    8.1087     6.3887     3.3243     6.1275     4.7607     1.6640 
   H  67    8.3952     6.9886     4.0626     6.8646     5.5637     1.4143 
   H  68    7.5888     6.4087     3.7153     6.4602     5.3010     0.5374 
   H  69    3.6740     4.2769     4.1266     5.3705     5.3114     3.6630 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    2.6924     2.0000     0.0000 
   H  64    3.2401     2.6924     0.8768     0.0000 
   H  65    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  66    2.4531     2.2910     1.6640     1.4143     0.5374     0.0000 
   H  67    2.2911     2.4531     2.4531     2.2911     1.4143     0.8768 
   H  68    1.4143     1.6640     2.2911     2.4532     1.6640     1.2400 
   H  69    2.8098     2.7143     4.4072     5.2370     5.0472     5.0037 

              H  67      H  68      H  69
              ---------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    5.0562     4.1908     0.0000 



ATOMIC CHARGES
   O   1   -0.4494406185
   O   2   -0.4424503282
   O   3   -0.2264674289
   O   4   -0.4793190529
   O   5   -0.2226929476
   O   6   -0.2489011739
   N   7   -0.2525853471
   N   8   -0.2675956532
   C   9    0.0445939908
   C  10   -0.0290049350
   C  11   -0.0290049350
   C  12   -0.0137372205
   C  13   -0.0137372205
   C  14    0.1048365876
   C  15   -0.0573036677
   C  16   -0.0573036677
   C  17   -0.0537412211
   C  18   -0.0537412211
   C  19   -0.0192898512
   C  20    0.0033122789
   C  21    0.1270513581
   C  22    0.0036355933
   C  23    0.0597988858
   C  24   -0.0614457661
   C  25   -0.0614457661
   C  26   -0.0611669520
   C  27   -0.0611669520
   C  28    0.0200137380
   C  29    0.4009566647
   C  30    0.1070053695
   C  31   -0.0523062840
   C  32   -0.0370661867
   C  33    0.4203830237
   C  34    0.3256797204
   C  35   -0.0610660070
   C  36   -0.0597651929
   C  37   -0.0253060788
   C  38   -0.0253060788
   C  39   -0.0253060788
   H  40    0.0430859789
   H  41    0.0707292460
   H  42    0.0707292460
   H  43    0.0620668707
   H  44    0.0620668707
   H  45    0.0623704729
   H  46    0.0623704729
   H  47    0.0337179005
   H  48    0.0337179005
   H  49    0.0618505374
   H  50    0.0617671145
   H  51    0.0617671145
   H  52    0.0817716386
   H  53    0.0617762859
   H  54    0.0617762859
   H  55    0.1528574227
   H  56    0.0624172572
   H  57    0.0638397964
   H  58    0.0617775415
   H  59    0.0618221658
   H  60    0.0267783767
   H  61    0.0267783767
   H  62    0.0267783767
   H  63    0.0267783767
   H  64    0.0267783767
   H  65    0.0267783767
   H  66    0.0267783767
   H  67    0.0267783767
   H  68    0.0267783767
   H  69    0.2951131130


BOND ANGLES
  14    1   29   C3   O3   C2    120.001
  30    2   33   C3   O3   C2    120.000
  34    4   69   C2   O3   HO    119.997
  23    7   28  Car  Nar  Car    108.096
  23    7   33  Car  Nar   C2    125.954
  28    7   33  Car  Nar   C2    125.950
  21    8   29   C3  Nam   C2    120.001
  21    8   55   C3  Nam   HC    119.997
  29    8   55   C2  Nam   HC    120.002
  10    9   11  Car   C3  Car    108.010
  10    9   14  Car   C3   C3    125.997
  10    9   40  Car   C3   HC     63.000
  11    9   14  Car   C3   C3    125.993
  11    9   40  Car   C3   HC    171.010
  14    9   40   C3   C3   HC     62.997
   9   10   12   C3  Car  Car    107.998
   9   10   15   C3  Car  Car    131.123
  12   10   15  Car  Car  Car    120.879
   9   11   13   C3  Car  Car    107.990
   9   11   16   C3  Car  Car    131.126
  13   11   16  Car  Car  Car    120.885
  10   12   13  Car  Car  Car    107.998
  10   12   18  Car  Car  Car    120.887
  13   12   18  Car  Car  Car    131.115
  11   13   12  Car  Car  Car    108.004
  11   13   17  Car  Car  Car    120.877
  12   13   17  Car  Car  Car    131.119
   1   14    9   O3   C3   C3    120.001
   1   14   41   O3   C3   HC     80.004
   1   14   42   O3   C3   HC    159.993
   9   14   41   C3   C3   HC    159.996
   9   14   42   C3   C3   HC     80.006
  41   14   42   HC   C3   HC     79.990
  10   15   25  Car  Car  Car    119.559
  10   15   44  Car  Car   HC    120.214
  25   15   44  Car  Car   HC    120.227
  11   16   24  Car  Car  Car    119.559
  11   16   43  Car  Car   HC    120.214
  24   16   43  Car  Car   HC    120.227
  13   17   27  Car  Car  Car    119.561
  13   17   45  Car  Car   HC    120.218
  27   17   45  Car  Car   HC    120.221
  12   18   26  Car  Car  Car    119.557
  12   18   46  Car  Car   HC    120.222
  26   18   46  Car  Car   HC    120.221
  20   19   22   C3  Car  Car    125.948
  20   19   28   C3  Car  Car    125.951
  22   19   28  Car  Car  Car    108.101
  19   20   21  Car   C3   C3    120.001
  19   20   47  Car   C3   HC    159.996
  19   20   48  Car   C3   HC     79.997
  21   20   47   C3   C3   HC     80.004
  21   20   48   C3   C3   HC    160.002
  47   20   48   HC   C3   HC     79.999
   8   21   20  Nam   C3   C3    120.001
   8   21   34  Nam   C3   C2    120.001
   8   21   49  Nam   C3   HC     60.003
  20   21   34   C3   C3   C2    119.999
  20   21   49   C3   C3   HC     59.998
  34   21   49   C2   C3   HC    179.974
  19   22   23  Car  Car  Car    107.848
  19   22   31  Car  Car  Car    132.152
  23   22   31  Car  Car  Car    120.000
   7   23   22  Nar  Car  Car    107.852
   7   23   32  Nar  Car  Car    132.151
  22   23   32  Car  Car  Car    119.997
  16   24   27  Car  Car  Car    119.558
  16   24   51  Car  Car   HC    120.215
  27   24   51  Car  Car   HC    120.227
  15   25   26  Car  Car  Car    119.558
  15   25   50  Car  Car   HC    120.215
  26   25   50  Car  Car   HC    120.227
  18   26   25  Car  Car  Car    119.560
  18   26   53  Car  Car   HC    120.219
  25   26   53  Car  Car   HC    120.221
  17   27   24  Car  Car  Car    119.560
  17   27   54  Car  Car   HC    120.219
  24   27   54  Car  Car   HC    120.221
   7   28   19  Nar  Car  Car    108.103
   7   28   52  Nar  Car   HC    125.947
  19   28   52  Car  Car   HC    125.950
   1   29    3   O3   C2   O2    120.001
   1   29    8   O3   C2  Nam    120.001
   3   29    8   O2   C2  Nam    119.999
   2   30   37   O3   C3   C3    179.974
   2   30   38   O3   C3   C3     90.000
   2   30   39   O3   C3   C3     89.997
  37   30   38   C3   C3   C3     89.999
  37   30   39   C3   C3   C3     90.005
  38   30   39   C3   C3   C3    179.974
  22   31   35  Car  Car  Car    119.999
  22   31   56  Car  Car   HC    119.999
  35   31   56  Car  Car   HC    120.002
  23   32   36  Car  Car  Car    120.002
  23   32   57  Car  Car   HC    119.989
  36   32   57  Car  Car   HC    120.009
   2   33    5   O3   C2   O2    119.997
   2   33    7   O3   C2  Nar    119.996
   5   33    7   O2   C2  Nar    120.007
   4   34    6   O3   C2   O2    120.001
   4   34   21   O3   C2   C3    120.001
   6   34   21   O2   C2   C3    119.999
  31   35   36  Car  Car  Car    120.001
  31   35   58  Car  Car   HC    120.004
  36   35   58  Car  Car   HC    119.995
  32   36   35  Car  Car  Car    120.001
  32   36   59  Car  Car   HC    120.006
  35   36   59  Car  Car   HC    119.993
  30   37   66   C3   C3   HC     90.006
  30   37   67   C3   C3   HC    179.974
  30   37   68   C3   C3   HC     90.007
  66   37   67   HC   C3   HC     89.995
  66   37   68   HC   C3   HC    179.974
  67   37   68   HC   C3   HC     89.993
  30   38   63   C3   C3   HC     89.999
  30   38   64   C3   C3   HC    179.974
  30   38   65   C3   C3   HC     90.003
  63   38   64   HC   C3   HC     89.993
  63   38   65   HC   C3   HC    179.974
  64   38   65   HC   C3   HC     90.005
  30   39   60   C3   C3   HC     90.001
  30   39   61   C3   C3   HC    179.974
  30   39   62   C3   C3   HC     90.007
  60   39   61   HC   C3   HC     89.995
  60   39   62   HC   C3   HC    179.974
  61   39   62   HC   C3   HC     89.998


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


CHIRAL ATOMS
  58   35   36   59      0.026