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[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate ID: AN-11147
CAS:56124-62-0
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)C(=O)NC1CC(O[C@H]2C[C@@](O)(Cc3c2c(O)c2c(c3O)C(=O)c3c(C2=O)c(OC)ccc3)C(=O)COC(=O)CCCC)OC(C1O)C	41744
FORMULA: C34H36F3NO13
MASS: 723.6437
EXACT MASS: 723.2138749
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     1.9999     0.0000 
   O   4    5.5677     4.5019     4.8716     0.0000 
   O   5    5.5678     4.8715     4.5020     1.7320     0.0000 
   O   6    8.9539     8.0815     7.9547     3.7040     3.4580     0.0000 
   O   7    4.3589     4.3813     2.9672     4.0000     2.6458     5.8270 
   O   8    6.1028     4.7944     5.7832     1.7487     3.4807     4.6354 
   O   9    9.8792     8.6746     9.2678     4.3971     5.3434     3.2212 
   O  10    7.3844     6.7196     6.2461     2.9554     1.8484     2.0000 
   O  11    9.3144     8.7083     8.1118     4.8404     3.8393     1.9999 
   O  12    6.9884     5.5852     6.9746     3.4968     5.2287     5.9865 
   O  13   10.4993     9.1848    10.0995     5.3653     6.6378     4.9534 
   O  14    2.6457     1.5059     2.3941     3.0000     3.4641     6.5846 
   O  15    8.2182     6.8081     8.4349     5.3343     7.0660     7.5867 
   O  16   10.9861    10.3079     9.8147     6.1862     5.4472     2.6457 
   N  17    2.6457     2.3941     1.5060     3.4641     3.0000     6.4494 
   C  18    6.5575     5.5016     5.8080     1.0001     2.0000     2.8001 
   C  19    8.0658     7.1393     7.1332     2.7152     2.7011     1.0001 
   C  20    7.0243     6.1124     6.1013     1.7702     1.7366     1.9731 
   C  21    8.6153     7.5700     7.8016     3.0693     3.5360     1.4468 
   C  22    7.2429     6.0728     6.6290     1.7702     3.0416     2.9736 
   C  23    8.2187     7.0671     7.5535     2.6838     3.6552     2.4627 
   C  24    4.9999     4.1230     4.1231     1.0000     1.0000     3.9722 
   C  25    3.6055     3.1196     2.5036     2.6458     2.0000     5.4513 
   C  26    4.0000     3.1622     3.1623     1.7320     1.7321     4.9656 
   C  27    4.3589     4.0576     3.0881     2.9999     1.7320     5.0887 
   C  28    5.2915     4.8439     4.0665     2.6457     1.0000     4.1251 
   C  29    8.1456     7.3642     7.0814     3.1980     2.5860     1.0000 
   C  30    7.0237     5.7491     6.5998     2.0316     3.6366     3.9635 
   C  31    8.9168     7.6930     8.3535     3.5022     4.6307     3.1865 
   C  32    7.8291     6.5032     7.5023     3.0316     4.6161     4.4496 
   C  33    8.7398     7.4402     8.3304     3.6414     5.0415     4.1257 
   C  34    6.0828     5.7616     4.7754     3.4640     1.7320     4.0244 
   C  35    9.0810     8.3409     7.9711     4.1921     3.5141     0.9999 
   C  36    7.8075     6.4240     7.6688     3.6481     5.3386     5.4869 
   C  37    9.6010     8.2646     9.2705     4.6615     6.0831     4.9354 
   C  38    8.7489     7.3500     8.6726     4.6668     6.3349     6.1336 
   C  39    9.6052     8.2239     9.4272     5.1008     6.6642     5.8931 
   C  40    1.9999     1.4142     1.4142     3.6056     3.6056     6.9582 
   C  41    8.9226     7.5086     9.0149     5.4306     7.1446     7.1958 
   C  42   10.5893     9.1945    10.4656     6.1856     7.7397     6.7671 
   C  43    1.0000     1.0000     1.0000     4.5826     4.5826     7.9558 
   C  44    9.9657     8.5518    10.0907     6.4640     8.1626     7.9421 
   C  45   10.7558     9.3440    10.7726     6.7969     8.4313     7.7500 
   C  46   10.2894     9.7043     9.0662     5.8118     4.8375     2.6457 
   C  47   10.6379    10.1703     9.3519     6.5293     5.3660     3.6055 
   C  48   11.6310    11.1703    10.3369     7.4819     6.3604     4.3589 
   C  49    8.5744     7.1877     8.9374     6.2189     7.9441     8.5850 
   C  50   12.0653    11.7063    10.7291     8.2361     6.9890     5.2914 
   C  51   13.0647    12.7034    11.7264     9.1750     7.9692     6.0827 
   H  52    6.1997     5.2343     5.3584     0.8754     1.3800     2.8731 
   H  53    6.4479     5.5846     5.4945     1.4609     1.1265     2.5098 
   H  54    7.1664     6.3537     6.1478     2.2271     1.6525     1.8071 
   H  55    9.0666     8.0681     8.1916     3.5714     3.8070     1.0168 
   H  56    9.1273     8.0399     8.3571     3.5609     4.1452     1.8111 
   H  57    4.7206     3.7189     3.9973     0.8743     1.6200     4.3762 
   H  58    3.2069     2.5617     2.2904     2.6009     2.3716     5.7524 
   H  59    4.1527     3.1319     3.5002     1.4156     2.0295     4.9598 
   H  60    3.4239     2.5425     2.7043     2.1828     2.3451     5.5689 
   H  61    3.7979     3.6233     2.4901     3.3533     2.2901     5.6926 
   H  62    5.8809     5.3674     4.6777     2.6009     0.8743     3.5378 
   H  63    9.4734     8.5547     8.5102     4.1097     4.0286     0.6200 
   H  64    2.6008     2.6814     1.2564     4.0130     3.3533     6.8085 
   H  65    5.7523     5.5658     4.3985     3.8121     2.1115     4.6443 
   H  66    6.6018     6.3430     5.2626     4.0130     2.2900     4.0856 
   H  67    6.4560     6.0151     5.1990     3.1995     1.5201     3.4047 
   H  68    9.7010     8.9548     8.5886     4.7598     4.1339     1.2648 
   H  69    9.2042     8.3814     8.1583     4.0718     3.6583     0.4681 
   H  70    4.9340     4.9994     3.5292     4.3433     2.8292     5.7628 
   H  71    6.0771     4.7158     5.9018     2.3019     4.0254     5.2315 
   H  72   10.0579     8.9020     9.3679     4.5104     5.2643     2.7827 
   H  73   11.0960     9.7102    10.9214     6.5138     8.0044     6.7599 
   H  74   10.1454     8.7361    10.3507     6.9265     8.6408     8.5394 
   H  75   11.3454     9.9323    11.3819     7.4115     9.0381     8.2568 
   H  76   10.0346     9.5913     8.7411     6.0600     4.8193     3.4019 
   H  77   10.6877    10.2992     9.3677     6.8513     5.5743     4.1346 
   H  78   12.2346    11.7539    10.9470     7.9888     6.9251     4.7287 
   H  79   11.6091    11.0765    10.3494     7.2265     6.2232     3.9316 
   H  80    9.1441     7.7495     9.4634     6.5104     8.2423     8.6404 
   H  81    8.8449     7.4807     9.2894     6.7835     8.5020     9.2042 
   H  82    8.0120     6.6362     8.4240     5.9777     7.6844     8.5742 
   H  83   11.4769    11.1451    10.1333     7.7811     6.4729     5.0191 
   H  84   12.1661    11.8768    10.8070     8.5746     7.2462     5.7858 
   H  85   13.0585    12.7633    11.6990     9.3955     8.1071     6.4559 
   H  86   13.6844    13.3219    12.3450     9.7633     8.5792     6.6018 
   H  87   13.1004    12.6738    11.7865     8.9921     7.8778     5.7523 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.5884     0.0000 
   O   9    7.9891     4.0000     0.0000 
   O  10    3.8718     4.4878     4.7808     0.0000 
   O  11    5.4711     6.1797     5.1978     2.0000     0.0000 
   O  12    7.2312     1.7487     4.3971     6.1557     7.7159     0.0000 
   O  13    9.2439     4.3971     1.7487     6.3761     6.9404     4.0692 
   O  14    3.6055     3.4849     7.2401     5.2984     7.2974     4.5809 
   O  15    8.9991     3.5865     5.4300     7.9474     9.4129     1.8378 
   O  16    7.2031     7.2723     5.2781     3.6055     1.7320     8.6214 
   N  17    2.0000     4.6045     7.8509     4.7702     6.6755     6.0081 
   C  18    4.5826     2.0073     3.5080     2.5077     4.1819     3.6480 
   C  19    5.2424     3.6691     3.0489     1.7320     2.6457     5.1007 
   C  20    4.3583     3.0489     3.6691     1.5142     3.1479     4.6667 
   C  21    6.1533     3.5081     2.0072     2.7737     3.4219     4.6614 
   C  22    5.6095     1.7320     2.6457     3.3072     4.6965     3.0315 
   C  23    6.2941     2.6457     1.7320     3.4083     4.3891     3.6413 
   C  24    2.9999     2.6648     5.2401     2.7016     4.6963     4.3867 
   C  25    1.7320     4.0216     6.9720     3.7827     5.7115     5.5838 
   C  26    2.6457     3.0216     6.1226     3.5700     5.5674     4.6002 
   C  27    1.0000     4.6029     7.0500     3.2290     5.0306     6.2669 
   C  28    1.7320     4.3771     6.2989     2.2318     4.0455     6.1119 
   C  29    4.8448     4.4513     3.9517     1.0000     1.7320     5.9888 
   C  30    6.0315     1.0000     3.0000     4.2213     5.6917     2.0316 
   C  31    7.2579     3.0000     1.0000     4.3792     5.1778     3.5022 
   C  32    7.0315     1.7321     2.6458     5.0380     6.3200     1.7702 
   C  33    7.5889     2.6458     1.7321     5.1049     6.0950     2.6838 
   C  34    2.0000     5.2127     6.6158     2.0245     3.4715     6.9607 
   C  35    5.5626     5.3700     4.2067     1.7320     1.0000     6.8327 
   C  36    7.5849     2.0074     3.5080     5.9699     7.3371     1.0001 
   C  37    8.6252     3.5081     2.0073     6.0864     6.9320     3.0693 
   C  38    8.6217     3.0490     3.6691     6.8378     8.0601     1.7702 
   C  39    9.1006     3.6691     3.0490     6.8893     7.8775     2.7152 
   C  40    3.0000     4.3804     7.9714     5.4440     7.4079     5.5679 
   C  41    9.2833     3.7136     4.7341     7.8015     9.1025     2.0818 
   C  42   10.1855     4.7341     3.7136     7.8947     8.7656     3.6200 
   C  43    3.6055     5.2169     8.9202     6.4096     8.3557     6.2386 
   C  44   10.3513     4.7692     5.2043     8.7127     9.8954     3.1662 
   C  45   10.7699     5.2043     4.7692     8.7548     9.7411     3.8000 
   C  46    6.3563     7.0861     5.6655     3.0000     1.0000     8.5648 
   C  47    6.5110     7.9098     6.6647     3.6056     1.7321     9.4448 
   C  48    7.4741     8.8085     7.2456     4.5826     2.6458    10.2969 
   C  49    9.7491     4.4846     6.3884     8.9037    10.4017     2.7536 
   C  50    7.8008     9.6405     8.2352     5.2915     3.4641    11.1746 
   C  51    8.7933    10.5339     8.8825     6.2450     4.3589    12.0289 
   H  52    3.9758     2.3842     4.0599     2.1304     3.9714     4.0998 
   H  53    3.7651     3.0112     4.2313     1.5035     3.3894     4.7160 
   H  54    4.1293     3.6401     4.0704     0.8957     2.6147     5.2798 
   H  55    6.3594     4.1212     2.2078     2.7381     3.0113     5.2741 
   H  56    6.7693     3.7574     1.4430     3.3643     3.8088     4.7072 
   H  57    3.3532     2.2353     5.2710     3.2726     5.2530     3.9023 
   H  58    2.2901     3.7508     6.9954     4.2096     6.1775     5.2118 
   H  59    3.2657     2.4485     5.7822     3.7828     5.7770     3.9881 
   H  60    2.8113     3.1890     6.5701     4.1876     6.1835     4.6257 
   H  61    0.8742     4.8425     7.5449     3.8481     5.6440     6.4397 
   H  62    2.2901     4.3481     5.8705     1.6151     3.4390     6.0968 
   H  63    6.4387     4.8505     2.8516     2.6200     2.3715     6.0684 
   H  64    1.7733     5.2147     8.3760     5.0348     6.8698     6.6280 
   H  65    1.4956     5.5502     7.1920     2.6443     4.0271     7.2876 
   H  66    2.3715     5.7573     6.8785     2.1346     3.2219     7.5057 
   H  67    2.5558     4.9306     6.0485     1.4050     2.9417     6.6757 
   H  68    6.1475     5.8519     4.2680     2.3451     1.0811     7.2460 
   H  69    5.9008     5.0782     3.6012     2.0295     1.5967     6.4507 
   H  70    0.6200     5.9970     8.1320     3.7694     5.1982     7.6769 
   H  71    5.9918     0.6201     4.3433     5.1022     6.7988     1.2423 
   H  72    7.8997     4.3433     0.6200     4.4960     4.7150     4.9090 
   H  73   10.5068     5.1538     3.6028     8.0223     8.7579     4.1620 
   H  74   10.7590     5.2044     5.8243     9.2604    10.4839     3.5314 
   H  75   11.3879     5.8243     5.2044     9.3229    10.2537     4.4075 
   H  76    5.8921     7.5054     6.5630     3.1102     1.4156     9.0863 
   H  77    6.4677     8.3023     7.2429     3.8982     2.1829     9.8789 
   H  78    8.0915     9.2605     7.4685     5.1245     3.1512    10.7053 
   H  79    7.5484     8.4722     6.7089     4.3997     2.4059     9.9090 
   H  80   10.1541     4.7623     6.2541     9.0944    10.5074     3.0137 
   H  81   10.2355     5.0606     6.9885     9.5011    11.0158     3.3457 
   H  82    9.3675     4.2791     6.5787     8.7528    10.3322     2.6174 
   H  83    7.1969     9.2371     8.0680     4.8263     3.1021    10.8096 
   H  84    7.8531    10.0342     8.7888     5.6193     3.8918    11.6036 
   H  85    8.7440    10.8148     9.3466     6.4445     4.6403    12.3511 
   H  86    9.4096    11.0970     9.3152     6.8429     4.9340    12.5693 
   H  87    8.8859    10.2828     8.4385     6.1022     4.1518    11.7306 

              O  13      O  14      O  15      O  16      N  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    7.8713     0.0000 
   O  15    4.5041     6.0684     0.0000 
   O  16    6.9905     8.8590    10.1746     0.0000 
   N  17    8.7881     1.7320     7.6354     8.3597     0.0000 
   C  18    4.6613     4.0001     5.4464     5.3726     4.3589     0.0000 
   C  19    4.6667     5.6362     6.7702     3.6056     5.6294     1.8001 
   C  20    5.1007     4.6130     6.4426     4.4179     4.6001     1.0416 
   C  21    3.6480     6.0693     6.1857     3.9897     6.3181     2.0693 
   C  22    3.6413     4.6130     4.7230     5.6187     5.2342     1.0416 
   C  23    3.0315     5.5989     5.1441     5.0312     6.1242     1.7760 
   C  24    6.3208     2.6457     6.2119     6.2188     2.6457     1.7322 
   C  25    8.0110     2.0000     7.3151     7.3812     1.0000     3.4642 
   C  26    7.0717     1.7321     6.3543     7.1468     1.7320     2.6458 
   C  27    8.2634     3.0000     8.0530     6.7439     1.7321     3.6056 
   C  28    7.6307     3.6055     7.9411     5.7512     2.6457     3.0001 
   C  29    5.6210     5.8919     7.7045     3.0000     5.5835     2.4626 
   C  30    3.5022     4.3833     3.7442     6.6052     5.3207     1.7602 
   C  31    2.0316     6.2730     4.7254     5.5781     6.9662     2.6901 
   C  32    2.6838     5.2169     3.1441     7.0308     6.2716     2.6799 
   C  33    1.7702     6.1061     3.7471     6.5707     7.0315     3.0415 
   C  34    8.0830     4.5826     8.7979     5.2034     3.4641     3.6055 
   C  35    5.9458     6.8777     8.4899     2.0000     6.4867     3.4153 
   C  36    3.0692     5.2976     2.1027     8.0723     6.5770     3.5199 
   C  37    1.0000     6.9929     3.6084     7.2260     8.0110     4.0831 
   C  38    2.7152     6.2893     1.8082     8.6315     7.6096     4.4557 
   C  39    1.7702     7.0741     2.7564     8.2453     8.2726     4.6913 
   C  40    8.7249     1.0000     7.0681     9.0491     1.0000     4.5827 
   C  41    3.6200     6.6228     1.0001     9.7114     8.0880     5.3573 
   C  42    2.0818     8.0971     3.1554     8.9902     9.3383     5.7585 
   C  43    9.6010     1.7320     7.5992    10.0145     1.7321     5.5678 
   C  44    3.8000     7.7005     1.8082    10.3686     9.1730     6.3201 
   C  45    3.1662     8.3799     2.7889    10.0359     9.7525     6.4953 
   C  46    7.4113     8.2970    10.2139     1.0000     7.6463     5.1077 
   C  47    8.4109     8.8198    11.1287     1.7320     7.9969     5.9087 
   C  48    8.9723     9.8172    11.9402     2.0000     8.9918     6.8201 
   C  49    5.3518     6.6278     1.0000    11.1745     8.2681     6.3972 
   C  50    9.9658    10.4079    12.8488     2.9999     9.4518     7.6379 
   C  51   10.5866    11.3980    13.6679     3.6055    10.4518     8.5403 
   H  52    5.2720     3.7300     5.9244     5.3148     3.8795     0.6200 
   H  53    5.5884     4.0979     6.5336     4.8085     3.9909     1.1173 
   H  54    5.5903     4.8770     7.0611     4.0107     4.6428     1.6387 
   H  55    3.9366     6.5629     6.7704     3.4091     6.6940     2.5785 
   H  56    3.1486     6.5487     6.1029     4.1331     6.8839     2.5711 
   H  57    6.1974     2.2146     5.7061     6.7274     2.6008     1.8397 
   H  58    7.9141     1.3800     6.8907     7.8145     0.8742     3.5193 
   H  59    6.6195     1.6278     5.7351     7.2835     2.1828     2.4060 
   H  60    7.4138     1.1266     6.3054     7.7668     1.4156     3.1513 
   H  61    8.6905     2.7431     8.1833     7.3604     1.2347     4.0602 
   H  62    7.2799     4.0602     7.9345     5.1371     3.2380     2.7431 
   H  63    4.6003     7.0512     7.5792     2.6009     7.0042     3.1537 
   H  64    9.3616     2.2900     8.2502     8.5802     0.6200     4.8708 
   H  65    8.6250     4.5067     9.1176     5.7549     3.1995     4.0751 
   H  66    8.4112     5.1927     9.3434     4.9356     4.0130     4.0601 
   H  67    7.5532     4.7390     8.5116     4.6693     3.8121     3.1880 
   H  68    6.0165     7.4872     8.8509     1.4332     7.1058     3.9397 
   H  69    5.3451     6.8940     8.0547     2.1944     6.6581     3.2037 
   H  70    9.4669     4.2100     9.4679     6.9230     2.6200     4.8213 
   H  71    4.5103     3.5338     3.0575     7.8732     4.8366     2.6272 
   H  72    2.3018     7.4381     6.0206     4.6911     7.9180     3.5612 
   H  73    1.8723     8.5704     3.7754     8.8624     9.7515     6.0073 
   H  74    4.4075     7.9738     1.9286    10.9807     9.5010     6.8391 
   H  75    3.5314     8.9884     3.2896    10.4824    10.3705     7.0929 
   H  76    8.3110     8.2588    10.8057     2.0295     7.3966     5.4982 
   H  77    8.9911     8.9933    11.5915     2.3450     8.0630     6.2951 
   H  78    9.1710    10.3871    12.3121     2.1943     9.5931     7.2891 
   H  79    8.4236     9.6871    11.5154     1.4331     8.9635     6.5077 
   H  80    5.0795     7.1285     1.1765    11.1905     8.7387     6.6011 
   H  81    5.9013     7.0238     1.6200    11.7945     8.6950     6.9935 
   H  82    5.6790     6.1487     1.1766    11.1929     7.8181     6.2482 
   H  83    9.8115     9.8673    12.5150     2.9560     8.8722     7.2300 
   H  84   10.5260    10.6206    13.3037     3.5889     9.5802     8.0271 
   H  85   11.0652    11.4977    14.0221     4.0750    10.4713     8.8110 
   H  86   10.9995    12.0127    14.1874     4.0601    11.0718     9.1101 
   H  87   10.1233    11.3314    13.3332     3.1879    10.4691     8.3072 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0416     0.0000 
   C  21    1.0417     1.8002     0.0000 
   C  22    2.0693     1.8001     1.7761     0.0000 
   C  23    1.8001     2.0693     1.0416     1.0000     0.0000 
   C  24    3.0659     2.0246     3.6785     2.6865     3.5080     0.0000 
   C  25    4.6432     3.6212     5.3648     4.3987     5.2400     1.7320 
   C  26    4.0659     3.0245     4.6551     3.5022     4.3994     1.0000 
   C  27    4.4108     3.4683     5.2681     4.6242     5.3396     1.9999 
   C  28    3.5105     2.6422     4.4288     4.0416     4.6329     1.7320 
   C  29    1.0000     1.4467     1.9731     2.9816     2.8001     3.2463 
   C  30    3.0693     2.7087     2.6902     1.0000     1.7320     3.0316 
   C  31    2.7087     3.0693     1.7602     1.7320     1.0000     4.4010 
   C  32    3.6767     3.5322     3.0416     1.7321     2.0000     4.0316 
   C  33    3.5322     3.6767     2.6799     2.0000     1.7321     4.6199 
   C  34    3.6358     2.9829     4.6461     4.6226     5.0515     2.6457 
   C  35    1.7320     2.4292     2.4292     3.8013     3.4153     4.2328 
   C  36    4.6913     4.4557     4.0831     2.6799     3.0415     4.6222 
   C  37    4.4557     4.6914     3.5199     3.0416     2.6799     5.6477 
   C  38    5.4329     5.3321     4.6914     3.5322     3.6767     5.6496 
   C  39    5.3321     5.4329     4.4557     3.6767     3.5322     6.1007 
   C  40    6.0659     5.0244     6.6293     5.3257     6.2811     3.0000 
   C  41    6.4640     6.2879     5.7585     4.5004     4.7338     6.3768 
   C  42    6.2879     6.4640     5.3573     4.7338     4.5004     7.1856 
   C  43    7.0659     6.0244     7.6214     6.2778     7.2457     4.0000 
   C  44    7.2850     7.2070     6.4953     5.4072     5.5066     7.4246 
   C  45    7.2070     7.2850     6.3201     5.5066     5.4072     7.7876 
   C  46    3.4641     4.0887     4.0887     5.5333     5.1077     5.6950 
   C  47    4.3589     4.8709     5.0523     6.4207     6.0572     6.2906 
   C  48    5.1962     5.7908     5.7909     7.2654     6.8201     7.2767 
   C  49    7.7615     7.4061     7.1856     5.7074     6.1441     7.0546 
   C  50    6.0827     6.5986     6.7336     8.1482     7.7532     7.9428 
   C  51    6.9282     7.5066     7.5067     8.9974     8.5403     8.9144 
   H  52    1.9073     0.9087     2.4435     1.6616     2.3367     1.2356 
   H  53    1.6387     0.6200     2.4124     2.0980     2.5711     1.4645 
   H  54    1.1172     0.6199     2.0980     2.4123     2.5785     2.2323 
   H  55    1.1173     2.0980     0.6200     2.3902     1.6387     4.0837 
   H  56    1.6388     2.4124     0.6200     2.0634     1.1173     4.2386 
   H  57    3.4217     2.4031     3.8952     2.6381     3.5575     0.6200 
   H  58    4.8855     3.8457     5.5157     4.3694     5.2734     1.8397 
   H  59    4.0084     2.9870     4.4703     3.1372     4.0868     1.0812 
   H  60    4.6543     3.6153     5.1962     3.9274     4.8656     1.5967 
   H  61    4.9881     4.0205     5.8141     5.0515     5.8213     2.3716 
   H  62    2.9843     2.2035     3.9463     3.7695     4.2542     1.8397 
   H  63    1.4158     2.4523     1.4076     3.1332     2.4429     4.4756 
   H  64    6.0359     5.0244     6.7788     5.7804     6.6449     3.1407 
   H  65    4.2375     3.5367     5.2373     5.1084     5.5970     2.9083 
   H  66    3.8444     3.3302     4.8799     5.0493     5.3886     3.2379 
   H  67    3.0417     2.4609     4.0636     4.1727     4.5255     2.5121 
   H  68    2.1829     2.9898     2.6887     4.2239     3.7195     4.8415 
   H  69    1.4156     2.3113     1.9058     3.4324     2.9286     4.2591 
   H  70    5.2728     4.4663     6.2330     5.8611     6.4725     3.3532 
   H  71    4.2747     3.6688     4.0574     2.2901     3.1408     3.1543 
   H  72    2.7811     3.5421     1.7670     2.8292     1.8397     5.2782 
   H  73    6.3658     6.6378     5.3909     4.9686     4.6143     7.5114 
   H  74    7.8640     7.7500     7.0929     5.9534     6.0952     7.8690 
   H  75    7.7500     7.8640     6.8391     6.0952     5.9534     8.4036 
   H  76    4.0507     4.4565     4.8344     6.0834     5.8045     5.7639 
   H  77    4.8281     5.2535     5.5776     6.8708     6.5644     6.5317 
   H  78    5.6148     6.2716     6.1338     7.6771     7.1725     7.8252 
   H  79    4.8210     5.4966     5.3388     6.8816     6.3768     7.1001 
   H  80    7.8617     7.5846     7.2164     5.8387     6.1805     7.3869 
   H  81    8.3772     8.0080     7.8056     6.3202     6.7640     7.5963 
   H  82    7.7100     7.2762     7.2081     5.6415     6.1700     6.7629 
   H  83    5.7469     6.1884     6.4658     7.7970     7.4656     7.4403 
   H  84    6.5339     6.9854     7.2323     8.5882     8.2400     8.2196 
   H  85    7.2581     7.7710     7.8944     9.3242     8.9186     9.0731 
   H  86    7.4716     8.0805     8.0112     9.5386     9.0495     9.5198 
   H  87    6.6400     7.2857     7.1518     8.7026     8.1916     8.7967 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.0000     1.7320     0.0000 
   C  28    1.7321     2.0000     1.0000     0.0000 
   C  29    4.5840     4.2073     4.1426     3.1621     0.0000 
   C  30    4.6133     3.6358     5.0315     4.6139     3.9704     0.0000 
   C  31    6.1237     5.2342     6.2908     5.6166     3.6967     2.0000 
   C  32    5.5969     4.6111     6.0315     5.6010     4.6465     1.0001 
   C  33    6.2797     5.3246     6.5961     6.0416     4.5322     1.7321 
   C  34    2.6458     3.0000     1.7321     1.0000     3.0244     5.3218 
   C  35    5.4926     5.1794     4.9599     3.9612     0.9999     4.8012 
   C  36    6.0282     5.0282     6.5936     6.2894     5.6456     1.7603 
   C  37    7.2883     6.3208     7.6307     7.0832     5.4499     2.6903 
   C  38    7.0698     6.0698     7.6285     7.2986     6.4178     2.7088 
   C  39    7.6438     6.6503     8.1006     7.6559     6.3321     3.0694 
   C  40    1.7321     2.0000     2.6458     3.4641     6.1666     5.2227 
   C  41    7.6568     6.6673     8.3071     8.0758     7.4379     3.5980 
   C  42    8.7238     7.7287     9.1855     8.7335     7.2842     4.1541 
   C  43    2.6457     3.0000     3.4641     4.3589     7.1546     6.1078 
   C  44    8.7353     7.7436     9.3706     9.1088     8.2761     4.5640 
   C  45    9.2252     8.2252     9.7746     9.4093     8.2070     4.7958 
   C  46    6.6916     6.5667     5.9788     5.0058     2.6457     6.5333 
   C  47    7.0874     7.0916     6.2811     5.3604     3.4641     7.4181 
   C  48    8.0862     8.0880     7.2727     6.3582     4.3589     8.2654 
   C  49    8.0381     7.1076     8.8290     8.7864     8.6885     4.7209 
   C  50    8.5930     8.6940     7.7199     6.8630     5.1961     9.1465 
   C  51    9.5915     9.6804     8.7199     7.8609     6.0827     9.9974 
   H  52    2.9443     2.2155     3.0077     2.3801     2.3231     2.3203 
   H  53    3.0069     2.4558     2.8575     2.0687     1.8111     2.8769 
   H  54    3.6443     3.2028     3.3209     2.3987     1.0168     3.3287 
   H  55    5.7188     5.0776     5.5245     4.6276     1.8071     3.3101 
   H  56    5.9431     5.1994     5.8768     5.0467     2.5098     2.8477 
   H  57    1.8397     0.8743     2.3715     2.2900     3.7323     2.7737 
   H  58    0.6200     0.8743     1.6200     2.2901     4.9402     4.4481 
   H  59    1.5968     0.6200     2.3451     2.5068     4.2959     3.1392 
   H  60    1.0813     0.6200     2.0295     2.5068     4.8244     3.9267 
   H  61    0.8743     1.8397     0.6200     1.6200     4.7546     5.3683 
   H  62    2.2901     2.3716     1.6200     0.6200     2.5617     4.4491 
   H  63    6.0097     5.4749     5.6846     4.7299     1.6200     4.0839 
   H  64    1.4157     2.2900     1.8397     2.8292     5.9036     5.9105 
   H  65    2.5121     3.0634     1.5201     1.1766     3.6443     5.7476 
   H  66    3.2379     3.6200     2.2900     1.6200     3.1023     5.8041 
   H  67    2.9083     3.0634     2.1114     1.1766     2.4048     4.9375 
   H  68    6.1121     5.7943     5.5684     4.5688     1.5967     5.2189 
   H  69    5.6582     5.2398     5.2210     4.2360     1.0812     4.4253 
   H  70    2.2901     3.1408     1.4158     1.8396     4.7654     6.3644 
   H  71    4.3585     3.3684     5.0250     4.8841     5.0696     1.4158 
   H  72    7.0025     6.2064     6.9921     6.1830     3.6026     3.3533 
   H  73    9.0968     8.1093     9.5080     9.0034     7.3503     4.4907 
   H  74    9.1142     8.1316     9.7883     9.5713     8.8509     5.0789 
   H  75    9.8452     8.8453    10.3921    10.0188     8.7490     5.4049 
   H  76    6.4973     6.5358     5.6761     4.7670     3.1021     7.0722 
   H  77    7.1902     7.2785     6.3331     5.4586     3.8917     7.8620 
   H  78    8.6797     8.6559     7.8778     6.9548     4.8281     8.6754 
   H  79    8.0295     7.9551     7.2656     6.3180     4.0506     7.8794 
   H  80    8.4591     7.5084     9.2155     9.1168     8.8138     4.8773 
   H  81    8.5145     7.6032     9.3315     9.3259     9.3002     5.3307 
   H  82    7.6441     6.7400     8.4702     8.4885     8.6060     4.6425 
   H  83    8.0276     8.1627     7.1402     6.3016     4.8210     8.7901 
   H  84    8.7572     8.9248     7.8508     7.0388     5.6148     9.5825 
   H  85    9.6440     9.7960     8.7414     7.9228     6.3722    10.3228 
   H  86   10.2107    10.2934     9.3400     8.4799     6.6486    10.5381 
   H  87    9.5789     9.6037     8.7426     7.8477     5.8449     9.7008 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    1.0001     1.0000     0.0000 
   C  34    6.0515     6.2789     6.6011     0.0000 
   C  35    4.1811     5.3731     5.1073     3.6226     0.0000 
   C  36    2.6902     1.0416     1.7760     7.0493     6.4007     0.0000 
   C  37    1.7603     1.7761     1.0416     7.6341     5.9334     2.0693 
   C  38    3.0694     1.8001     2.0693     8.0301     7.0917     1.0416 
   C  39    2.7088     2.0693     1.8001     8.2948     6.8841     1.8001 
   C  40    7.0324     6.1057     6.9547     4.3589     7.1166     6.2547 
   C  41    4.1541     2.7915     3.1541     8.8656     8.1435     1.8377 
   C  42    3.5980     3.1541     2.7915     9.3564     7.7662     2.7995 
   C  43    7.9675     6.9489     7.8343     5.1962     8.0966     7.0028 
   C  44    4.7958     3.6751     3.8199     9.8728     8.9161     2.8242 
   C  45    4.5640     3.8199     3.6751    10.0982     8.7450     3.1971 
   C  46    5.7988     7.0868     6.7597     4.3620     1.7321     8.1197 
   C  47    6.7790     8.0184     7.7304     4.5776     2.6458     9.0440 
   C  48    7.4680     8.8077     8.4441     5.5615     3.4642     9.8433 
   C  49    5.7129     4.1440     4.7274     9.6717     9.4841     3.1026 
   C  50    8.4320     9.7287     9.4004     5.9882     4.3589    10.7589 
   C  51    9.1605    10.5322    10.1445     6.9882     5.1962    11.5694 
   H  52    3.2838     3.2722     3.6615     3.0071     3.3186     4.0660 
   H  53    3.5629     3.7896     4.0707     2.5305     2.8095     4.6355 
   H  54    3.5691     4.1438     4.2427     2.5497     2.0127     5.0748 
   H  55    2.2140     3.6295     3.1853     4.7150     2.0126     4.6701 
   H  56    1.4462     2.9921     2.4380     5.2617     2.8095     4.0190 
   H  57    4.3688     3.7582     4.4520     3.2379     4.7299     4.2360 
   H  58    6.1007     5.4033     6.1573     3.2380     5.8843     5.7375 
   H  59    4.8553     4.0900     4.8567     3.4977     5.2902     4.4477 
   H  60    5.6495     4.8645     5.6491     3.4977     5.7986     5.1646 
   H  61    6.7496     6.3632     6.9899     2.2901     5.5794     6.8491 
   H  62    5.2510     5.4102     5.7585     0.8742     3.3423     6.1751 
   H  63    2.9968     4.4376     3.9803     4.6443     1.4157     5.4785 
   H  64    7.5111     6.8700     7.6117     3.5192     6.7657     7.1928 
   H  65    6.5951     6.7235     7.1018     0.6200     4.2301     7.4457 
   H  66    6.3853     6.7397     6.9975     0.6200     3.5406     7.5487 
   H  67    5.5241     5.8665     6.1224     0.6199     3.0204     6.6872 
   H  68    4.3844     5.7120     5.3497     4.1861     0.6200     6.7504 
   H  69    3.6295     4.9174     4.5800     4.0233     0.6200     5.9549 
   H  70    7.4557     7.3621     7.8576     1.7733     5.3958     7.9737 
   H  71    3.3533     1.8397     2.8292     5.7540     5.9829     1.7670 
   H  72    1.4158     3.1408     2.2901     6.4096     3.7400     4.0574 
   H  73    3.6573     3.5000     2.9757     9.5766     7.7587     3.2886 
   H  74    5.4049     4.2256     4.4232    10.3611     9.5088     3.3217 
   H  75    5.0789     4.4232     4.2256    10.6978     9.2551     3.8171 
   H  76    6.5869     7.7273     7.5098     3.9658     2.4060     8.7389 
   H  77    7.3196     8.5029     8.2572     4.6049     3.1513     9.5192 
   H  78    7.7636     9.1702     8.7521     6.1719     3.8918    10.2103 
   H  79    6.9786     8.3740     7.9645     5.5887     3.1022     9.4138 
   H  80    5.6573     4.1945     4.6586     9.9742     9.5671     3.1705 
   H  81    6.3271     4.7640     5.3389    10.2251    10.1011     3.7225 
   H  82    5.8341     4.1858     4.8747     9.4003     9.4411     3.1573 
   H  83    8.1945     9.4172     9.1447     5.4084     4.0507    10.4378 
   H  84    8.9500    10.1996     9.9082     6.1229     4.8282    11.2231 
   H  85    9.5791    10.8986    10.5537     7.0125     5.5323    11.9304 
   H  86    9.6367    11.0465    10.6270     7.6082     5.7415    12.0861 
   H  87    8.7659    10.1904     9.7577     7.0188     4.9157    11.2310 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.8002     0.0000 
   C  39    1.0417     1.0416     0.0000 
   C  40    7.8783     7.2591     8.0153     0.0000 
   C  41    2.7996     1.0849     1.8499     7.6180     0.0000 
   C  42    1.8377     1.8499     1.0849     9.0518     2.1554     0.0000 
   C  43    8.7249     7.9761     8.7893     1.0000     8.2355     9.7997 
   C  44    3.1971     1.8750     2.1554     8.6972     1.0850     1.8750 
   C  45    2.8242     2.1554     1.8750     9.3633     1.8750     1.0850 
   C  46    7.5205     8.7789     8.5060     8.3963     9.8414     9.3323 
   C  47    8.5092     9.7336     9.4877     8.8164    10.7885    10.3254 
   C  48    9.1603    10.4808    10.1643     9.8157    11.5494    10.9485 
   C  49    4.5094     2.7275     3.5819     7.6171     1.7321     3.7623 
   C  50   10.1370    11.4244    11.1345    10.3237    12.4870    11.9327 
   C  51   10.8288    12.1911    11.8437    11.3225    13.2636    12.5954 
   H  52    4.7031     5.0287     5.3009     4.2039     5.8973     6.3715 
   H  53    5.1048     5.5718     5.7745     4.4501     6.4723     6.8302 
   H  54    5.2412     5.9438     6.0161     5.1776     6.9059     7.0341 
   H  55    3.9428     5.2315     4.9209     7.0706     6.3077     5.7673 
   H  56    3.1505     4.5026     4.1400     7.1535     5.5852     4.9709 
   H  57    5.4527     5.2754     5.8106     2.7431     5.9355     6.8927 
   H  58    7.1383     6.7745     7.4144     1.2346     7.2934     8.4842 
   H  59    5.8290     5.4882     6.1045     2.1943     6.0600     7.1770 
   H  60    6.6139     6.1994     6.8575     1.4332     6.7074     7.9227 
   H  61    8.0143     7.8901     8.4244     2.2146     8.5066     9.5080 
   H  62    6.7956     7.1569     7.4345     4.0131     7.9921     8.5003 
   H  63    4.6957     6.0344     5.6925     7.4740     7.1125     6.5032 
   H  64    8.6002     8.2266     8.8806     1.4157     8.7078     9.9488 
   H  65    8.1401     8.4459     8.7625     4.1517     9.2420     9.8330 
   H  66    8.0195     8.5111     8.7251     4.9340     9.3756     9.7742 
   H  67    7.1462     7.6421     7.8484     4.6403     8.5179     8.8977 
   H  68    6.1054     7.3793     7.0909     7.7358     8.4472     7.9195 
   H  69    5.3693     6.5963     6.3383     7.2172     7.6605     7.1956 
   H  70    8.8987     9.0028     9.4289     3.6200     9.7078    10.5117 
   H  71    3.5613     2.7811     3.5421     4.4877     3.2990     4.5652 
   H  72    2.6272     4.2747     3.6688     8.1142     5.3448     4.3139 
   H  73    1.9465     2.4032     1.4963     9.5101     2.7754     0.6200 
   H  74    3.8171     2.4337     2.7755     8.9737     1.4963     2.4337 
   H  75    3.3217     2.7755     2.4337     9.9740     2.4337     1.4963 
   H  76    8.3373     9.4739     9.2899     8.2283    10.5132    10.1677 
   H  77    9.0607    10.2390    10.0274     8.9220    11.2845    10.8842 
   H  78    9.4203    10.8060    10.4385    10.4070    11.8822    11.1818 
   H  79    8.6471    10.0152     9.6609     9.7482    11.0902    10.4196 
   H  80    4.3074     2.5970     3.3202     8.1238     1.5200     3.3416 
   H  81    5.0868     3.3210     4.1326     8.0014     2.2901     4.2145 
   H  82    4.7839     2.9838     3.9249     7.1282     2.1115     4.2323 
   H  83    9.9238    11.1422    10.9033     9.7558    12.1935    11.7379 
   H  84   10.6691    11.9162    11.6572    10.4802    12.9713    12.4749 
   H  85   11.2704    12.5857    12.2757    11.3685    13.6513    13.0540 
   H  86   11.2809    12.6828    12.3037    11.9419    13.7595    13.0279 
   H  87   10.4054    11.8159    11.4291    11.3104    12.8940    12.1512 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.2994     0.0000 
   C  45   10.0339     1.0850     0.0000 
   C  46    9.3373    10.5795    10.3446     0.0000 
   C  47    9.7184    11.5476    11.3325     1.0000     0.0000 
   C  48   10.7151    12.2618    11.9811     1.7321     1.0000     0.0000 
   C  49    8.0480     2.0473     3.1315    11.2097    12.1204    12.9370 
   C  50   11.1837    13.2202    12.9599     2.6457     1.7320     0.9999 
   C  51   12.1837    13.9563    13.6411     3.4641     2.6457     1.7320 
   H  52    5.2014     6.8823     7.0919     4.9385     5.6699     6.6155 
   H  53    5.4488     7.4373     7.5967     4.3706     5.0692     6.0258 
   H  54    6.1711     7.8188     7.8762     3.5852     4.3174     5.2590 
   H  55    8.0684     7.0033     6.7647     3.5852     4.5685     5.2589 
   H  56    8.1388     6.2415     5.9743     4.3706     5.3587     6.0258 
   H  57    3.7289     6.9998     7.4282     6.2479     6.8745     7.8550 
   H  58    2.2145     8.3772     8.9239     7.1681     7.6104     8.6104 
   H  59    3.1671     7.1387     7.6422     6.7753     7.3683     8.3561 
   H  60    2.4267     7.7915     8.3461     7.1823     7.6940     8.6918 
   H  61    2.9436     9.5819    10.0446     6.5861     6.8631     7.8502 
   H  62    4.9341     8.9986     9.2301     4.4086     4.8054     5.8053 
   H  63    8.4737     7.7924     7.5197     2.8292     3.8242     4.4727 
   H  64    1.8397     9.7928    10.3708     7.8177     8.0955     9.0807 
   H  65    4.9156    10.2683    10.5410     4.8816     5.0154     5.9806 
   H  66    5.7414    10.3667    10.5505     4.0364     4.1397     5.1038 
   H  67    5.5322     9.5014     9.6750     3.8721     4.1862     5.1830 
   H  68    8.7164     9.1696     8.9294     1.4155     2.4059     3.1021 
   H  69    8.2099     8.3987     8.1891     2.1829     3.1513     3.8918 
   H  70    4.2101    10.7660    11.1395     6.0355     6.1101     7.0527 
   H  71    5.2474     4.3768     4.9162     7.7019     8.5292     9.4257 
   H  72    9.0830     5.8242     5.3767     5.1226     6.1225     6.6705 
   H  73   10.2851     2.4337     1.4962     9.2667    10.2653    10.8420 
   H  74    9.5252     0.6201     1.4963    11.1800    12.1445    12.8673 
   H  75   10.6348     1.4963     0.6201    10.8283    11.8209    12.4438 
   H  76    9.1214    11.3110    11.1509     1.0812     0.6200     1.5967 
   H  77    9.7936    12.0673    11.8808     1.5967     0.6200     1.0812 
   H  78   11.3135    12.5577    12.2297     2.1829     1.5967     0.6200 
   H  79   10.6724    11.7741    11.4617     1.4156     1.0812     0.6201 
   H  80    8.5910     1.5279     2.6062    11.2807    12.2119    12.9992 
   H  81    8.3742     2.4016     3.4740    11.8274    12.7360    13.5552 
   H  82    7.5168     2.6111     3.6865    11.1726    12.0601    12.9042 
   H  83   10.6042    12.9608    12.7474     2.4059     1.4155     1.0811 
   H  84   11.3104    13.7270    13.4934     3.1513     2.1829     1.5967 
   H  85   12.2018    14.3722    14.0901     3.8121     2.9083     2.1114 
   H  86   12.8038    14.4286    14.0826     4.0130     3.2380     2.2900 
   H  87   12.1973    13.5561    13.2061     3.1995     2.5121     1.5201 

              C  49      C  50      C  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50   13.8424     0.0000 
   C  51   14.6654     1.0000     0.0000 
   H  52    6.8524     7.3840     8.3151     0.0000 
   H  53    7.4696     6.7753     7.7148     0.6308     0.0000 
   H  54    8.0226     6.0367     6.9613     1.3567     0.7983     0.0000 
   H  55    7.7701     6.2187     6.9612     2.8669     2.7158     2.2317 
   H  56    7.0992     6.9945     7.7148     3.0046     3.0193     2.7158 
   H  57    6.5192     8.5395     9.5060     1.5154     1.9214     2.7172 
   H  58    7.5725     9.1474    10.1437     3.0723     3.2541     3.9600 
   H  59    6.4885     9.0117     9.9871     2.1024     2.4888     3.2791 
   H  60    6.9950     9.2821    10.2717     2.7761     3.0607     3.8172 
   H  61    8.9119     8.2674     9.2668     3.4854     3.4029     3.9120 
   H  62    8.8171     6.3527     7.3461     2.1383     1.6955     1.8675 
   H  63    8.5789     5.4428     6.1648     3.3213     3.0291     2.3777 
   H  64    8.8726     9.4805    10.4786     4.3596     4.4066     5.0054 
   H  65    9.9619     6.3318     7.3283     3.4617     3.0425     3.1394 
   H  66   10.2312     5.4675     6.4657     3.4844     2.9539     2.8230 
   H  67    9.4135     5.6916     6.6884     2.6212     2.0784     1.9788 
   H  68    9.8494     4.0506     4.8210     3.8914     3.4060     2.6136 
   H  69    9.0531     4.8281     5.6148     3.2199     2.7970     2.0396 
   H  70   10.2440     7.3243     8.3098     4.2030     3.9061     4.1568 
   H  71    3.9187    10.2601    11.1519     2.9892     3.6187     4.2588 
   H  72    6.9868     7.6641     8.2914     4.0597     4.1383     3.8641 
   H  73    4.3699    11.8342    12.4588     6.6263     7.0463     7.1845 
   H  74    1.8443    13.8225    14.5651     7.3872     7.9557     8.3652 
   H  75    3.4995    13.4286    14.0869     7.6932     8.1896     8.4495 
   H  76   11.7905     2.1828     3.1512     5.2146     4.6003     3.8773 
   H  77   12.5781     1.4156     2.4059     6.0090     5.3927     4.6739 
   H  78   13.3112     1.0811     1.4155     7.1173     6.5405     5.7617 
   H  79   12.5145     1.5967     2.1829     6.3528     5.7861     5.0005 
   H  80    0.6199    13.9231    14.7208     7.0909     7.6958     8.2043 
   H  81    0.6200    14.4589    15.2839     7.4372     8.0577     8.6231 
   H  82    0.6201    13.7890    14.6359     6.6632     7.2892     7.8854 
   H  83   13.5034     0.6200     1.5967     6.9417     6.3238     5.6085 
   H  84   14.2933     0.6201     1.0812     7.7372     7.1183     6.4054 
   H  85   15.0164     1.1766     0.6200     8.5480     7.9355     7.2046 
   H  86   15.1863     1.6200     0.6200     8.8999     8.3044     7.5442 
   H  87   14.3326     1.1766     0.6200     8.1229     7.5388     6.7663 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7984     0.0000 
   H  57    4.3628     4.4108     0.0000 
   H  58    5.9214     6.0672     1.7321     0.0000 
   H  59    4.9463     4.9747     0.5870     1.3135     0.0000 
   H  60    5.6428     5.7213     1.3134     0.5870     0.7970     0.0000 
   H  61    6.0968     6.4160     2.6200     1.4158     2.4531     1.9445 
   H  62    4.0956     4.5663     2.4522     2.8060     2.7884     2.9379 
   H  63    0.8091     1.5532     4.8365     6.2831     5.4234     6.0675 
   H  64    7.1222     7.3587     3.1644     1.4673     2.7806     2.0285 
   H  65    5.3247     5.8551     3.4558     3.1297     3.6211     3.4820 
   H  66    4.8726     5.4832     3.8389     3.8389     4.1143     4.1143 
   H  67    4.1084     4.6754     3.1297     3.4558     3.4820     3.6211 
   H  68    2.1704     2.9552     5.3273     6.5038     5.8925     6.4130 
   H  69    1.4284     2.2261     4.7002     5.9974     5.2779     5.8516 
   H  70    6.3806     6.8529     3.7759     2.8736     3.7574     3.3700 
   H  71    4.6755     4.2581     2.6601     4.0154     2.7619     3.4338 
   H  72    1.8022     1.1483     5.3808     7.0802     5.9203     6.6929 
   H  73    5.7466     4.9492     7.2582     8.8890     7.5765     8.3379 
   H  74    7.6084     6.8511     7.4178     8.7277     7.5192     8.1406 
   H  75    7.2604     6.4648     8.0474     9.5431     8.2622     8.9649 
   H  76    4.4027     5.2009     6.3580     7.0298     6.8359     7.1322 
   H  77    5.1182     5.9134     7.1311     7.7388     7.5985     7.8673 
   H  78    5.5747     6.3175     8.3946     9.1964     8.9062     9.2634 
   H  79    4.7837     5.5327     7.6589     8.5277     8.1812     8.5675 
   H  80    7.7818     7.0772     6.8761     8.0169     6.8884     7.4343 
   H  81    8.3899     7.7174     7.0475     8.0287     6.9867     7.4580 
   H  82    7.8077     7.1750     6.2038     7.1542     6.1252     6.5848 
   H  83    5.9838     6.7732     8.0440     8.5903     8.5010     8.7434 
   H  84    6.7364     7.5205     8.8260     9.3289     9.2756     9.4993 
   H  85    7.3689     8.1372     9.6754    10.2128    10.1350    10.3748 
   H  86    7.4518     8.1909    10.1086    10.7619    10.5942    10.8862 
   H  87    6.5867     7.3206     9.3748    10.1124     9.8760    10.2053 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    2.2400     0.0000 
   H  63    6.2837     4.1486     0.0000 
   H  64    1.2347     3.4458     7.3818     0.0000 
   H  65    1.9721     1.3470     5.2642     3.1552     0.0000 
   H  66    2.8059     1.4157     4.6987     4.0130     0.8768     0.0000 
   H  67    2.7145     0.6949     4.0246     3.9474     1.2399     0.8768 
   H  68    6.1883     3.9490     1.4196     7.3799     4.7843     4.0560 
   H  69    5.8344     3.6293     0.7966     6.9844     4.6410     4.0129 
   H  70    1.4674     2.2900     6.3815     2.3716     1.1752     1.9999 
   H  71    5.2078     4.8983     5.4228     5.4553     6.0607     6.3128 
   H  72    7.5169     5.7117     2.3456     8.4166     7.0034     6.6226 
   H  73    9.8589     8.7336     6.4447    10.3562    10.0758     9.9659 
   H  74    9.9711     9.4873     8.4004    10.1193    10.7381    10.8682 
   H  75   10.6642     9.8314     7.9993    10.9890    11.1466    11.1432 
   H  76    6.2537     4.2239     3.7130     7.4848     4.3967     3.5206 
   H  77    6.8925     4.9402     4.3941     8.1144     4.9824     4.1091 
   H  78    8.4589     6.3942     4.7725     9.6906     6.5973     5.7206 
   H  79    7.8596     5.7394     3.9841     9.0943     6.0540     5.1822 
   H  80    9.3302     9.1104     8.5897     9.3489    10.2933    10.5185 
   H  81    9.3888     9.3761     9.1988     9.2915    10.4992    10.7915 
   H  82    8.5182     8.5586     8.6129     8.4149     9.6590     9.9742 
   H  83    7.6796     5.8074     5.2350     8.8873     5.7347     4.8755 
   H  84    8.3747     6.5614     5.9741     9.5691     6.4142     5.5697 
   H  85    9.2668     7.4376     6.5840    10.4614     7.3065     6.4616 
   H  86    9.8865     7.9629     6.6486    11.0977     7.9466     7.0849 
   H  87    9.3082     7.3064     5.7817    10.5325     7.4022     6.5290 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    3.5953     0.0000 
   H  69    3.4067     0.7971     0.0000 
   H  70    2.3825     5.9564     5.7874     0.0000 
   H  71    5.5005     6.4572     5.6789     6.4346     0.0000 
   H  72    5.8214     3.7437     3.1235     7.9962     4.7432     0.0000 
   H  73    9.0924     7.8641     7.1699    10.8056     5.0382     4.1722 
   H  74   10.0084     9.7721     8.9980    11.1929     4.7674     6.4442 
   H  75   10.2671     9.4152     8.6882    11.7546     5.5339     5.7993 
   H  76    3.5907     2.3121     2.9753     5.4902     8.1254     6.0524 
   H  77    4.2844     2.9752     3.6918     6.0224     8.9223     6.7105 
   H  78    5.7818     3.4641     4.2612     7.6723     9.8744     6.8763 
   H  79    5.1561     2.6670     3.4641     7.1664     9.0849     6.1239 
   H  80    9.6845     9.8999     9.1075    10.6311     4.2327     6.8648 
   H  81    9.9821    10.4687     9.6722    10.7438     4.4817     7.5902 
   H  82    9.1764     9.8378     9.0409     9.8807     3.6831     7.1605 
   H  83    5.1365     3.8189     4.5664     6.7138     9.8572     7.5169 
   H  84    5.8828     4.5664     5.3283     7.3459    10.6542     8.2259 
   H  85    6.7628     5.2068     5.9908     8.2336    11.4346     8.7647 
   H  86    7.3068     5.3371     6.1339     8.9224    11.7137     8.7154 
   H  87    6.6711     4.4881     5.2851     8.4310    10.8974     7.8386 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    2.9537     0.0000 
   H  75    1.7091     1.7092     0.0000 
   H  76   10.1442    11.8990    11.6585     0.0000 
   H  77   10.8388    12.6592    12.3782     0.7970     0.0000 
   H  78   11.0432    13.1683    12.6726     2.2063     1.6888     0.0000 
   H  79   10.2954    12.3835    11.9127     1.6888     1.4515     0.7971 
   H  80    3.9308     1.2403     2.9259    11.9091    12.6897    13.3498 
   H  81    4.8066     2.0515     3.7597    12.4024    13.1909    13.9307 
   H  82    4.8488     2.4563     4.0869    11.7036    12.4963    13.3014 
   H  83   11.6704    13.5565    13.2338     1.7320     0.9350     1.4515 
   H  84   12.3910    14.3253    13.9713     2.5291     1.7321     1.6888 
   H  85   12.9367    14.9769    14.5485     3.3354     2.5475     1.9300 
   H  86   12.8698    15.0404    14.5146     3.7599     3.0232     1.8777 
   H  87   11.9939    14.1685    13.6379     3.0828     2.4200     1.0254 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80   12.5552     0.0000 
   H  81   13.1340     0.8768     0.0000 
   H  82   12.5044     1.2400     0.8768     0.0000 
   H  83    1.6888    13.6077    14.1171    13.4270     0.0000 
   H  84    2.2064    14.3922    14.9076    14.2208     0.7971     0.0000 
   H  85    2.6420    15.0927    15.6332    14.9653     1.6343     0.8923 
   H  86    2.6726    15.2274    15.8056    15.1703     2.2128     1.6310 
   H  87    1.8217    14.3661    14.9523    14.3258     1.7880     1.5201 

              H  85      H  86      H  87
              ---------------------------------
   H  85    0.0000 
   H  86    0.8769     0.0000 
   H  87    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   F   1   -0.1620473944
   F   2   -0.1620473944
   F   3   -0.1620473944
   O   4   -0.3432078663
   O   5   -0.3456841669
   O   6   -0.3805103399
   O   7   -0.3873972949
   O   8   -0.5056618305
   O   9   -0.5057462234
   O  10   -0.2906906342
   O  11   -0.4568329745
   O  12   -0.2863576421
   O  13   -0.2864820961
   O  14   -0.2660090611
   O  15   -0.4943769270
   O  16   -0.2508412690
   N  17   -0.3024053734
   C  18    0.0933911509
   C  19    0.1336651258
   C  20    0.0141311733
   C  21    0.0123729819
   C  22    0.0302006376
   C  23    0.0070311692
   C  24    0.1621216786
   C  25    0.0562886480
   C  26    0.0193674906
   C  27    0.0995240699
   C  28    0.0864154238
   C  29    0.2020407946
   C  30    0.1344642272
   C  31    0.1321756452
   C  32    0.0784225189
   C  33    0.0782192744
   C  34   -0.0360875310
   C  35    0.1530321119
   C  36    0.2016372070
   C  37    0.1982470926
   C  38    0.0747577237
   C  39    0.0367288125
   C  40    0.3175975718
   C  41    0.1315809641
   C  42   -0.0500004844
   C  43    0.4694213281
   C  44   -0.0192021144
   C  45   -0.0575928780
   C  46    0.3074737070
   C  47    0.0449425577
   C  48   -0.0432293764
   C  49    0.0788165219
   C  50   -0.0554128544
   C  51   -0.0652642693
   H  52    0.0649455418
   H  53    0.0325722761
   H  54    0.0325722761
   H  55    0.0346579347
   H  56    0.0346579347
   H  57    0.0910357013
   H  58    0.0526100976
   H  59    0.0332808013
   H  60    0.0332808013
   H  61    0.0637585214
   H  62    0.0620474013
   H  63    0.2107542157
   H  64    0.1493319448
   H  65    0.0255355238
   H  66    0.0255355238
   H  67    0.0255355238
   H  68    0.0779097673
   H  69    0.0779097673
   H  70    0.2099691700
   H  71    0.2921763361
   H  72    0.2921747629
   H  73    0.0624827505
   H  74    0.0654211947
   H  75    0.0618904074
   H  76    0.0377457866
   H  77    0.0377457866
   H  78    0.0270318250
   H  79    0.0270318250
   H  80    0.0659935189
   H  81    0.0659935189
   H  82    0.0659935189
   H  83    0.0262764588
   H  84    0.0262764588
   H  85    0.0229776363
   H  86    0.0229776363
   H  87    0.0229776363


BOND ANGLES
  18    4   24   C3   O3   C3    120.004
  24    5   28   C3   O3   C3    119.996
  19    6   63   C3   O3   HO    119.995
  27    7   70   C3   O3   HO    119.998
  30    8   71  Car   O3   HO    119.997
  31    9   72  Car   O3   HO    120.002
  35   11   46   C3   O3   C2    120.006
  41   15   49  Car   O3   C3    119.999
  25   17   40   C3  Nam   C2    120.006
  25   17   64   C3  Nam   HC    120.000
  40   17   64   C2  Nam   HC    119.995
   4   18   20   O3   C3   C3    120.214
   4   18   22   O3   C3  Car    120.223
   4   18   52   O3   C3   HC     60.102
  20   18   22   C3   C3  Car    119.563
  20   18   52   C3   C3   HC     60.112
  22   18   52  Car   C3   HC    179.675
   6   19   20   O3   C3   C3    150.220
   6   19   21   O3   C3   C3     90.220
   6   19   29   O3   C3   C2     59.997
  20   19   21   C3   C3   C3    119.560
  20   19   29   C3   C3   C2     90.223
  21   19   29   C3   C3   C2    150.217
  18   20   19   C3   C3   C3    119.555
  18   20   53   C3   C3   HC     80.145
  18   20   54   C3   C3   HC    160.299
  19   20   53   C3   C3   HC    160.300
  19   20   54   C3   C3   HC     80.146
  53   20   54   HC   C3   HC     80.154
  19   21   23   C3   C3  Car    119.554
  19   21   55   C3   C3   HC     80.143
  19   21   56   C3   C3   HC    160.296
  23   21   55  Car   C3   HC    160.304
  23   21   56  Car   C3   HC     80.151
  55   21   56   HC   C3   HC     80.153
  18   22   23   C3  Car  Car    120.882
  18   22   30   C3  Car  Car    119.118
  23   22   30  Car  Car  Car    120.001
  21   23   22   C3  Car  Car    120.886
  21   23   31   C3  Car  Car    119.113
  22   23   31  Car  Car  Car    120.001
   4   24    5   O3   C3   O3    119.996
   4   24   26   O3   C3   C3    119.998
   4   24   57   O3   C3   HC     59.994
   5   24   26   O3   C3   C3    120.006
   5   24   57   O3   C3   HC    179.974
  26   24   57   C3   C3   HC     60.004
  17   25   26  Nam   C3   C3    119.998
  17   25   27  Nam   C3   C3    120.006
  17   25   58  Nam   C3   HC     59.996
  26   25   27   C3   C3   C3    119.996
  26   25   58   C3   C3   HC     60.002
  27   25   58   C3   C3   HC    179.974
  24   26   25   C3   C3   C3    119.998
  24   26   59   C3   C3   HC     80.004
  24   26   60   C3   C3   HC    159.999
  25   26   59   C3   C3   HC    159.998
  25   26   60   C3   C3   HC     80.002
  59   26   60   HC   C3   HC     79.996
   7   27   25   O3   C3   C3    119.996
   7   27   28   O3   C3   C3    119.998
   7   27   61   O3   C3   HC     59.993
  25   27   28   C3   C3   C3    120.006
  25   27   61   C3   C3   HC     60.003
  28   27   61   C3   C3   HC    179.974
   5   28   27   O3   C3   C3    119.998
   5   28   34   O3   C3   C3    119.996
   5   28   62   O3   C3   HC     60.002
  27   28   34   C3   C3   C3    120.006
  27   28   62   C3   C3   HC    179.974
  34   28   62   C3   C3   HC     59.993
  10   29   19   O2   C2   C3    119.995
  10   29   35   O2   C2   C3    120.004
  19   29   35   C3   C2   C3    120.001
   8   30   22   O3  Car  Car    120.001
   8   30   32   O3  Car  Car    119.998
  22   30   32  Car  Car  Car    120.001
   9   31   23   O3  Car  Car    120.001
   9   31   33   O3  Car  Car    119.998
  23   31   33  Car  Car  Car    120.001
  30   32   33  Car  Car  Car    119.998
  30   32   36  Car  Car   C2    119.120
  33   32   36  Car  Car   C2    120.882
  31   33   32  Car  Car  Car    119.998
  31   33   37  Car  Car   C2    119.116
  32   33   37  Car  Car   C2    120.886
  28   34   65   C3   C3   HC     89.998
  28   34   66   C3   C3   HC    179.974
  28   34   67   C3   C3   HC     90.006
  65   34   66   HC   C3   HC     89.992
  65   34   67   HC   C3   HC    179.974
  66   34   67   HC   C3   HC     90.005
  11   35   29   O3   C3   C2    120.001
  11   35   68   O3   C3   HC     79.989
  11   35   69   O3   C3   HC    159.997
  29   35   68   C2   C3   HC    160.010
  29   35   69   C2   C3   HC     80.002
  68   35   69   HC   C3   HC     80.008
  12   36   32   O2   C2  Car    120.217
  12   36   38   O2   C2  Car    120.220
  32   36   38  Car   C2  Car    119.563
  13   37   33   O2   C2  Car    120.222
  13   37   39   O2   C2  Car    120.225
  33   37   39  Car   C2  Car    119.554
  36   38   39   C2  Car  Car    119.555
  36   38   41   C2  Car  Car    119.561
  39   38   41  Car  Car  Car    120.884
  37   39   38   C2  Car  Car    119.560
  37   39   42   C2  Car  Car    119.556
  38   39   42  Car  Car  Car    120.884
  14   40   17   O2   C2  Nam    119.996
  14   40   43   O2   C2   C3    119.998
  17   40   43  Nam   C2   C3    120.006
  15   41   38   O3  Car  Car    120.225
  15   41   44   O3  Car  Car    120.215
  38   41   44  Car  Car  Car    119.560
  39   42   45  Car  Car  Car    119.560
  39   42   73  Car  Car   HC    120.228
  45   42   73  Car  Car   HC    120.212
   1   43    2    F   C3    F     90.000
   1   43    3    F   C3    F     90.000
   1   43   40    F   C3   C2    179.974
   2   43    3    F   C3    F    179.974
   2   43   40    F   C3   C2     90.000
   3   43   40    F   C3   C2     90.000
  41   44   45  Car  Car  Car    119.556
  41   44   74  Car  Car   HC    120.223
  45   44   74  Car  Car   HC    120.221
  42   45   44  Car  Car  Car    119.556
  42   45   75  Car  Car   HC    120.223
  44   45   75  Car  Car   HC    120.221
  11   46   16   O3   C2   O2    119.999
  11   46   47   O3   C2   C3    120.006
  16   46   47   O2   C2   C3    119.995
  46   47   48   C2   C3   C3    120.006
  46   47   76   C2   C3   HC     79.998
  46   47   77   C2   C3   HC    159.997
  48   47   76   C3   C3   HC    159.996
  48   47   77   C3   C3   HC     79.997
  76   47   77   HC   C3   HC     79.999
  47   48   50   C3   C3   C3    120.006
  47   48   78   C3   C3   HC    159.996
  47   48   79   C3   C3   HC     79.994
  50   48   78   C3   C3   HC     79.998
  50   48   79   C3   C3   HC    160.000
  78   48   79   HC   C3   HC     80.002
  15   49   80   O3   C3   HC     89.998
  15   49   81   O3   C3   HC    179.974
  15   49   82   O3   C3   HC     89.999
  80   49   81   HC   C3   HC     90.008
  80   49   82   HC   C3   HC    179.974
  81   49   82   HC   C3   HC     89.995
  48   50   51   C3   C3   C3    120.006
  48   50   83   C3   C3   HC     79.998
  48   50   84   C3   C3   HC    160.000
  51   50   83   C3   C3   HC    159.996
  51   50   84   C3   C3   HC     79.994
  83   50   84   HC   C3   HC     80.002
  50   51   85   C3   C3   HC     90.004
  50   51   86   C3   C3   HC    179.974
  50   51   87   C3   C3   HC     90.004
  85   51   86   HC   C3   HC     90.005
  85   51   87   HC   C3   HC    179.974
  86   51   87   HC   C3   HC     89.987


TORSION ANGLES
  20   18    4   24      0.026
  22   18    4   24    179.974
  52   18    4   24      0.026
  18    4   24    5      0.026
  18    4   24   26    179.974
  18    4   24   57    179.974
  28    5   24    4    179.974
  28    5   24   26      0.026
  28    5   24   57    179.974
  24    5   28   27      0.026
  24    5   28   34    179.974
  24    5   28   62    179.974
  20   19    6   63    179.974
  21   19    6   63      0.026
  29   19    6   63    179.974
  70    7   27   25    179.974
  70    7   27   28      0.026
  70    7   27   61    179.974
  71    8   30   22    179.974
  71    8   30   32      0.026
  72    9   31   23      0.026
  72    9   31   33    179.974
  46   11   35   29    179.974
  46   11   35   68      0.026
  46   11   35   69      0.026
  35   11   46   16      0.026
  35   11   46   47    179.974
  49   15   41   38    179.974
  49   15   41   44      0.026
  41   15   49   80      0.026
  41   15   49   81    179.974
  41   15   49   82    179.974
  40   17   25   26      0.026
  40   17   25   27    179.974
  40   17   25   58      0.026
  64   17   25   26    179.974
  64   17   25   27      0.026
  64   17   25   58    179.974
  25   17   40   14      0.026
  25   17   40   43    179.974
  64   17   40   14    179.974
  64   17   40   43      0.026
   4   18   20   19    179.974
   4   18   20   53      0.026
   4   18   20   54      0.026
  22   18   20   19      0.026
  22   18   20   53    179.974
  22   18   20   54    179.974
  52   18   20   19    179.974
  52   18   20   53      0.026
  52   18   20   54      0.026
   4   18   22   23    179.974
   4   18   22   30      0.026
  20   18   22   23      0.026
  20   18   22   30    179.974
  52   18   22   23      0.026
  52   18   22   30    179.974
   6   19   20   18    179.974
   6   19   20   53      0.026
   6   19   20   54      0.026
  21   19   20   18      0.026
  21   19   20   53    179.974
  21   19   20   54    179.974
  29   19   20   18    179.974
  29   19   20   53      0.026
  29   19   20   54      0.026
   6   19   21   23    179.974
   6   19   21   55      0.026
   6   19   21   56      0.026
  20   19   21   23      0.026
  20   19   21   55    179.974
  20   19   21   56    179.974
  29   19   21   23    179.974
  29   19   21   55      0.026
  29   19   21   56      0.026
   6   19   29   10    179.974
   6   19   29   35      0.026
  20   19   29   10      0.026
  20   19   29   35    179.974
  21   19   29   10    179.974
  21   19   29   35      0.026
  19   21   23   22      0.026
  19   21   23   31    179.974
  55   21   23   22    179.974
  55   21   23   31      0.026
  56   21   23   22    179.974
  56   21   23   31      0.026
  18   22   23   21      0.026
  18   22   23   31    179.974
  30   22   23   21    179.974
  30   22   23   31      0.026
  18   22   30    8      0.026
  18   22   30   32    179.974
  23   22   30    8    179.974
  23   22   30   32      0.026
  21   23   31    9      0.026
  21   23   31   33    179.974
  22   23   31    9    179.974
  22   23   31   33      0.026
   4   24   26   25    179.974
   4   24   26   59      0.026
   4   24   26   60      0.026
   5   24   26   25      0.026
   5   24   26   59    179.974
   5   24   26   60    179.974
  57   24   26   25    179.974
  57   24   26   59      0.026
  57   24   26   60      0.026
  17   25   26   24    179.974
  17   25   26   59      0.026
  17   25   26   60      0.026
  27   25   26   24      0.026
  27   25   26   59    179.974
  27   25   26   60    179.974
  58   25   26   24    179.974
  58   25   26   59      0.026
  58   25   26   60      0.026
  17   25   27    7      0.026
  17   25   27   28    179.974
  17   25   27   61      0.026
  26   25   27    7    179.974
  26   25   27   28      0.026
  26   25   27   61    179.974
  58   25   27    7    179.974
  58   25   27   28      0.026
  58   25   27   61    179.974
   7   27   28    5    179.974
   7   27   28   34      0.026
   7   27   28   62      0.026
  25   27   28    5      0.026
  25   27   28   34    179.974
  25   27   28   62    179.974
  61   27   28    5    179.974
  61   27   28   34      0.026
  61   27   28   62      0.026
   5   28   34   65    179.974
   5   28   34   66    179.974
   5   28   34   67      0.026
  27   28   34   65      0.026
  27   28   34   66      0.026
  27   28   34   67    179.974
  62   28   34   65    179.974
  62   28   34   66    179.974
  62   28   34   67      0.026
  10   29   35   11      0.026
  10   29   35   68    179.974
  10   29   35   69    179.974
  19   29   35   11    179.974
  19   29   35   68      0.026
  19   29   35   69      0.026
   8   30   32   33    179.974
   8   30   32   36      0.026
  22   30   32   33      0.026
  22   30   32   36    179.974
   9   31   33   32    179.974
   9   31   33   37      0.026
  23   31   33   32      0.026
  23   31   33   37    179.974
  30   32   33   31      0.026
  30   32   33   37    179.974
  36   32   33   31    179.974
  36   32   33   37      0.026
  30   32   36   12      0.026
  30   32   36   38    179.974
  33   32   36   12    179.974
  33   32   36   38      0.026
  31   33   37   13      0.026
  31   33   37   39    179.974
  32   33   37   13    179.974
  32   33   37   39      0.026
  12   36   38   39    179.974
  12   36   38   41      0.026
  32   36   38   39      0.026
  32   36   38   41    179.974
  13   37   39   38    179.974
  13   37   39   42      0.026
  33   37   39   38      0.026
  33   37   39   42    179.974
  36   38   39   37      0.026
  36   38   39   42    179.974
  41   38   39   37    179.974
  41   38   39   42      0.026
  36   38   41   15      0.026
  36   38   41   44    179.974
  39   38   41   15    179.974
  39   38   41   44      0.026
  37   39   42   45    179.974
  37   39   42   73      0.026
  38   39   42   45      0.026
  38   39   42   73    179.974
  14   40   43    1      0.026
  14   40   43    2      0.026
  14   40   43    3    179.974
  17   40   43    1    179.974
  17   40   43    2    179.974
  17   40   43    3      0.026
  15   41   44   45    179.974
  15   41   44   74      0.026
  38   41   44   45      0.026
  38   41   44   74    179.974
  39   42   45   44      0.026
  39   42   45   75    179.974
  73   42   45   44    179.974
  73   42   45   75      0.026
  41   44   45   42      0.026
  41   44   45   75    179.974
  74   44   45   42    179.974
  74   44   45   75      0.026
  11   46   47   48    179.974
  11   46   47   76      0.026
  11   46   47   77      0.026
  16   46   47   48      0.026
  16   46   47   76    179.974
  16   46   47   77    179.974
  46   47   48   50    179.974
  46   47   48   78      0.026
  46   47   48   79      0.026
  76   47   48   50      0.026
  76   47   48   78    179.974
  76   47   48   79    179.974
  77   47   48   50      0.026
  77   47   48   78    179.974
  77   47   48   79    179.974
  47   48   50   51    179.974
  47   48   50   83      0.026
  47   48   50   84      0.026
  78   48   50   51      0.026
  78   48   50   83    179.974
  78   48   50   84    179.974
  79   48   50   51      0.026
  79   48   50   83    179.974
  79   48   50   84    179.974
  48   50   51   85    179.974
  48   50   51   86      0.026
  48   50   51   87      0.026
  83   50   51   85      0.026
  83   50   51   86    179.974
  83   50   51   87    179.974
  84   50   51   85      0.026
  84   50   51   86    179.974
  84   50   51   87    179.974


CHIRAL ATOMS
  84   50   51   87    179.974
  84   50   51   87    179.974
  84   50   51   87    179.974
  84   50   51   87    179.974
  84   50   51   87    179.974
  84   50   51   87    179.974