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Neferine
Neferine ID: API-45493
CAS:2292-16-2
Supplier:APIchem

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SMILES:O(c1cc2[C@H](N(CCc2cc1OC)C)Cc1ccc(OC)cc1)c1cc(C[C@H]2N(CCc3c2cc(OC)c(OC)c3)C)ccc1O	ChemMol.com
FORMULA: C38H44N2O6
MASS: 624.7658
EXACT MASS: 624.3199371
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    6.5762     7.9513     0.0000 
   O   4    7.9664     9.5624     2.0000     0.0000 
   O   5    2.0000     3.4641     7.5733     8.5821     0.0000 
   O   6    7.5733     8.5822     1.9302     3.3654     8.8985     0.0000 
   N   7    4.6001     6.5770     4.4241     4.6535     4.3583     6.2594 
   N   8    4.4241     4.6536     4.5490     6.5288     6.3061     4.3583 
   C   9    4.3589     6.2450     3.4922     4.0415     4.5826     5.2711 
   C  10    3.4922     4.0415     4.3219     6.2126     5.3126     4.5826 
   C  11    2.6458     3.0000     5.2052     7.0137     4.5826     5.6095 
   C  12    5.2342     7.0351     2.6457     3.0000     5.6095     4.5275 
   C  13    4.6536     4.4241     5.5765     7.5627     6.6283     5.2424 
   C  14    5.6294     7.6127     4.6536     4.4241     5.2424     6.5680 
   C  15    4.0415     3.4922     6.2728     8.2184     6.0416     6.1533 
   C  16    3.0000     2.6458     6.0896     7.9486     5.0001     6.2941 
   C  17    6.3180     8.2580     4.0415     3.4921     6.1533     5.9705 
   C  18    3.4641     5.2915     3.6310     4.6176     4.0000     5.1897 
   C  19    6.1242     7.9751     3.0000     2.6457     6.2941     4.9293 
   C  20    3.6309     4.6176     3.4351     5.2648     5.2126     4.0000 
   C  21    1.7320     2.6457     5.3056     6.9489     3.6055     6.0316 
   C  22    2.6457     4.5826     4.6072     5.6040     3.0000     6.0824 
   C  23    5.3208     6.9547     1.7320     2.6457     6.0316     3.5554 
   C  24    4.0311     6.0310     5.2622     5.6380     3.4723     7.0245 
   C  25    5.2623     5.6381     3.9703     5.9700     7.0621     3.4724 
   C  26    2.6457     1.7320     6.9373     8.7329     4.5826     7.2580 
   C  27    6.9662     8.7512     2.6458     1.7320     7.2579     4.4990 
   C  28    4.6072     5.6040     2.6042     4.5410     6.0971     3.0001 
   C  29    1.0000     1.7320     6.2603     7.8338     3.0000     7.0315 
   C  30    1.7320     1.0000     7.0129     8.6809     3.6056     7.5889 
   C  31    6.2715     7.8326     1.0000     1.7321     7.0315     2.9297 
   C  32    7.0315     8.6867     1.7321     0.9999     7.5889     3.5190 
   C  33    1.7320     3.6055     5.0214     6.2764     2.6458     6.2566 
   C  34    3.0000     5.0000     5.3180     6.0414     2.6458     6.9216 
   C  35    1.0000     3.0000     6.0214     7.2440     1.7321     7.2254 
   C  36    5.3180     6.0415     2.9396     4.9396     6.9447     2.6458 
   C  37    5.0215     6.2764     1.7038     3.5697     6.2549     2.6457 
   C  38    1.7320     3.6055     6.5812     7.5874     1.0001     7.9448 
   C  39    2.6457     4.5826     6.2708     7.0414     1.7321     7.8084 
   C  40    6.2709     7.0415     2.5735     4.5057     7.8251     1.7320 
   C  41    6.0214     7.2439     0.9405     2.9403     7.2198     1.7321 
   C  42    6.5812     7.5875     1.6566     3.5248     7.9486     1.0000 
   C  43    3.0000     1.0000     8.7299    10.4129     4.3589     9.2088 
   C  44    7.5676     8.8998     1.0001     1.7321     8.5685     1.6335 
   C  45    8.7505    10.4186     3.0000     1.0000     9.2088     4.2574 
   C  46    8.2103     9.0414     2.9301     4.2551     9.6559     1.0000 
   H  47    3.8795     5.8150     4.0411     4.6615     3.9757     5.7598 
   H  48    4.0411     4.6615     3.8363     5.7749     5.7946     3.9758 
   H  49    5.2049     5.0430     5.4133     7.4127     7.1605     4.8796 
   H  50    5.0650     4.6083     6.1298     8.1239     7.0586     5.6725 
   H  51    5.4717     7.4704     5.2049     5.0429     4.8795     7.1041 
   H  52    6.1853     8.1771     5.0651     4.6083     5.6725     6.9930 
   H  53    4.6278     3.9194     6.6441     8.6161     6.6261     6.3595 
   H  54    3.9755     3.1283     6.8410     8.7688     5.9590     6.7693 
   H  55    6.6940     8.6614     4.6278     3.9194     6.3594     6.5526 
   H  56    6.8838     8.8048     3.9754     3.1283     6.7692     5.8806 
   H  57    3.8917     5.6192     3.0149     4.0950     4.5875     4.5787 
   H  58    3.1022     4.8263     3.6394     4.8687     3.9400     5.0203 
   H  59    3.0149     4.0950     3.8715     5.6031     4.6040     4.5875 
   H  60    3.6395     4.8688     3.0844     4.8085     5.0315     3.9399 
   H  61    1.8396     3.1407     4.8560     6.4217     3.4849     5.7404 
   H  62    4.8649     6.4222     1.8397     3.1407     5.7404     3.4509 
   H  63    3.5019     5.4981     4.9816     5.5728     3.1951     6.6663 
   H  64    3.7696     5.7541     5.8076     6.2509     2.9597     7.5266 
   H  65    4.5831     6.5792     5.5976     5.7695     3.8307     7.4173 
   H  66    4.9817     5.5728     3.4453     5.4424     6.6967     3.1951 
   H  67    5.8076     6.2509     3.7027     5.6846     7.5592     2.9597 
   H  68    5.5976     5.7695     4.5194     6.5139     7.4610     3.8307 
   H  69    3.1407     1.8396     7.4795     9.3038     5.0104     7.7042 
   H  70    7.5113     9.3250     3.1408     1.8396     7.7042     4.9215 
   H  71    1.8397     3.4849     4.7397     6.1529     3.1409     5.8311 
   H  72    3.6200     5.6200     5.2376     5.7594     3.1408     6.9427 
   H  73    5.2377     5.7595     3.5596     5.5596     6.9747     3.1408 
   H  74    4.7398     6.1529     1.8369     3.4676     5.8219     3.1408 
   H  75    3.1408     5.0104     6.7322     7.3733     1.8397     8.3284 
   H  76    6.7321     7.3732     3.0660     4.9264     8.3492     1.8397 
   H  77    6.3526     7.6846     0.3226     2.3206     7.4134     1.8397 
   H  78    3.0634     1.1766     8.3736    10.1146     4.6403     8.7524 
   H  79    3.6200     1.6200     9.2341    10.9529     4.9340     9.6291 
   H  80    3.0634     1.1766     9.1145    10.7387     4.1517     9.6835 
   H  81    7.6679     9.1047     1.1767     1.1120     8.5331     2.2534 
   H  82    8.1834     9.4932     1.6201     1.8397     9.1860     1.7370 
   H  83    7.5172     8.7341     1.1766     2.3521     8.6482     1.0136 
   H  84    8.3986    10.1263     3.0634     1.1766     8.7524     4.5417 
   H  85    9.2577    10.9618     3.6200     1.6200     9.6291     4.8318 
   H  86    9.1312    10.7390     3.0635     1.1767     9.6835     4.0489 
   H  87    2.6200     4.0130     7.9595     8.8564     0.6200     9.3581 
   H  88    8.6788     9.5824     3.0011     4.0436    10.0559     1.1766 
   H  89    8.6399     9.3686     3.5501     4.8283    10.1467     1.6200 
   H  90    7.7631     8.5113     2.9889     4.5420     9.2802     1.1767 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    6.1442     0.0000 
   C   9    1.0415     5.2126     0.0000 
   C  10    5.2184     1.0416     4.3384     0.0000 
   C  11    5.3256     1.8001     4.5826     1.0416     0.0000 
   C  12    1.8001     5.3059     1.0416     4.5712     5.0243     0.0000 
   C  13    7.0185     1.0416     6.1309     1.8001     2.0693     6.2977 
   C  14    1.0417     7.0124     1.8001     6.1324     6.3143     2.0694 
   C  15    7.0778     1.8002     6.2861     2.0693     1.7761     6.6150 
   C  16    6.2777     2.0693     5.5678     1.7760     1.0000     6.0243 
   C  17    1.8001     7.0612     2.0692     6.2792     6.6229     1.7760 
   C  18    1.7701     4.3833     1.0000     3.4484     3.6056     1.7701 
   C  19    2.0694     6.2545     1.7761     5.5548     6.0244     1.0001 
   C  20    4.3808     1.7702     3.4425     1.0001     1.7702     3.5912 
   C  21    4.6129     2.7088     4.0000     1.7603     1.0001     4.6129 
   C  22    2.0245     4.6208     1.7320     3.6020     3.4641     2.6864 
   C  23    2.7087     4.5839     1.7604     3.9797     4.6020     1.0000 
   C  24    1.0000     6.3261     1.7702     5.3320     5.2419     2.7152 
   C  25    6.3149     1.0000     5.3170     1.7702     2.7152     5.2123 
   C  26    6.5860     3.0694     6.0000     2.6902     1.7321     6.5860 
   C  27    3.0693     6.5530     2.6902     5.9795     6.5784     1.7321 
   C  28    4.6031     2.0245     3.5825     1.7320     2.6863     3.4348 
   C  29    5.0243     3.5322     4.5826     2.6799     1.7321     5.3256 
   C  30    6.0243     3.6767     5.5678     3.0415     2.0000     6.2777 
   C  31    3.5321     4.9835     2.6799     4.5539     5.3066     1.7320 
   C  32    3.6766     5.9834     3.0416     5.5405     6.2618     2.0000 
   C  33    3.0244     4.0488     2.6457     3.0072     2.6458     3.5021 
   C  34    1.7365     5.6079     2.0000     4.5812     4.3589     3.0416 
   C  35    3.6211     4.6402     3.4641     3.6230     3.0000     4.3986 
   C  36    5.5880     1.7366     4.5594     2.0000     3.0416     4.3239 
   C  37    4.0186     3.0245     2.9771     2.6458     3.5022     2.6075 
   C  38    3.4683     5.6239     3.6055     4.5978     4.0000     4.6241 
   C  39    2.6421     6.0487     2.9999     5.0070     4.5826     4.0415 
   C  40    6.0186     2.6422     4.9771     3.0001     4.0416     4.5383 
   C  41    4.5984     3.6211     3.5842     3.4641     4.3986     2.9494 
   C  42    5.5842     3.4683     4.5608     3.6056     4.6242     3.9494 
   C  43    7.5701     5.0693     7.2111     4.6263     3.6056     7.9713 
   C  44    5.2642     5.2458     4.3908     5.1556     6.0891     3.4641 
   C  45    5.0693     7.5226     4.6263     7.1802     7.9524     3.6055 
   C  46    7.2261     4.5728     6.2240     5.0000     6.0415     5.5133 
   H  47    0.9086     5.2587     0.6200     4.3183     4.4198     1.6616 
   H  48    5.2561     0.9087     4.3111     0.6200     1.6616     4.4009 
   H  49    7.2607     1.1173     6.3291     2.0980     2.5785     6.3969 
   H  50    7.6283     1.6387     6.7477     2.4123     2.5711     6.9167 
   H  51    1.1174     7.2603     2.0980     6.3353     6.4188     2.5786 
   H  52    1.6388     7.6212     2.4123     6.7487     6.9336     2.5712 
   H  53    7.6718     2.0981     6.8605     2.5785     2.3901     7.1487 
   H  54    7.3817     2.4124     6.6442     2.5711     2.0634     7.0434 
   H  55    2.0981     7.6570     2.5785     6.8555     7.1592     2.3902 
   H  56    2.4124     7.3600     2.5711     6.6335     7.0475     2.0633 
   H  57    2.0709     4.1340     1.0813     3.2809     3.6166     1.4459 
   H  58    2.3823     3.7964     1.5967     2.8414     2.9898     2.2163 
   H  59    4.1413     2.0709     3.2841     1.0812     1.4458     3.6123 
   H  60    3.7906     2.3824     2.8337     1.5968     2.2164     2.9768 
   H  61    4.0066     2.8838     3.3800     1.8548     1.4158     4.0066 
   H  62    2.8837     3.9796     1.8548     3.3597     3.9940     1.4157 
   H  63    1.1766     5.7293     1.5498     4.7271     4.6219     2.5798 
   H  64    1.6200     6.5138     2.3255     5.4935     5.2853     3.3073 
   H  65    1.1766     6.9268     2.1526     5.9401     5.8618     2.9762 
   H  66    5.7162     1.1765     4.7107     1.5498     2.5797     4.5923 
   H  67    6.4961     1.6200     5.4731     2.3255     3.3073     5.2499 
   H  68    6.9172     1.1765     5.9260     2.1526     2.9761     5.8323 
   H  69    7.2007     3.4192     6.6200     3.1850     2.2901     7.2007 
   H  70    3.4192     7.1670     3.1851     6.5996     7.1938     2.2901 
   H  71    3.3827     3.4288     2.8292     2.3872     2.0699     3.5535 
   H  72    1.2287     6.0122     1.7732     5.0049     4.8708     2.7831 
   H  73    5.9980     1.2288     4.9875     1.7733     2.7831     4.8394 
   H  74    3.3986     3.3828     2.3572     2.8292     3.5536     2.0363 
   H  75    2.8167     6.6687     3.3533     5.6271     5.1928     4.3841 
   H  76    6.6385     2.8166     5.5971     3.3532     4.3840     5.1476 
   H  77    4.4323     4.2269     3.4654     4.0131     4.9094     2.6879 
   H  78    7.5272     4.5419     7.0878     4.1782     3.1879     7.7886 
   H  79    8.1866     5.4044     7.8144     5.0547     4.0601     8.5590 
   H  80    7.6630     5.6157     7.3846     5.1105     4.0751     8.1969 
   H  81    4.9854     5.6777     4.1875     5.4947     6.3816     3.1995 
   H  82    5.8105     5.7231     4.9674     5.6994     6.6537     4.0131 
   H  83    5.5979     4.8547     4.6680     4.8719     5.8480     3.8121 
   H  84    4.5419     7.4843     4.1783     7.0604     7.7739     3.1880 
   H  85    5.4045     8.1396     5.0548     7.7843     8.5414     4.0602 
   H  86    5.6157     7.6115     5.1106     7.3506     8.1742     4.0751 
   H  87    4.4662     6.9030     4.8212     5.9005     5.1928     5.8610 
   H  88    7.3982     5.1643     6.4246     5.5456     6.5860     5.6409 
   H  89    7.8297     4.8067     6.8216     5.3371     6.3739     6.1268 
   H  90    7.1042     3.9902     6.0804     4.4738     5.5131     5.4537 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.9279     0.0000 
   C  15    1.0417     8.0486     0.0000 
   C  16    1.8001     7.2803     1.0416     0.0000 
   C  17    8.0366     1.0417     8.2877     7.6158     0.0000 
   C  18    5.2484     2.7151     5.3335     4.5826     3.0692     0.0000 
   C  19    7.2602     1.8002     7.6064     7.0243     1.0416     2.6838 
   C  20    2.7152     5.2424     3.0693     2.6838     5.3216     2.6305 
   C  21    3.0694     5.6362     2.6903     1.7321     6.0691     3.0000 
   C  22    5.3519     3.0659     5.2402     4.3589     3.6784     1.0000 
   C  23    5.6087     3.0693     6.0490     5.5863     2.6902     2.0316 
   C  24    7.1063     1.7702     7.0180     6.1269     2.7152     2.0482 
   C  25    1.7701     7.0874     2.7152     3.0693     6.9882     4.6172 
   C  26    2.7088     7.6177     1.7603     1.0001     8.0691     5.0000 
   C  27    7.5864     2.7088     8.0488     7.5699     1.7603     3.5022 
   C  28    3.0658     5.3289     3.6784     3.5079     5.2108     2.9872 
   C  29    3.6767     6.0658     3.0416     2.0000     6.6291     3.6055 
   C  30    3.5322     7.0658     2.6799     1.7321     7.6212     4.5826 
   C  31    6.0251     3.6766     6.5968     6.2585     3.0415     3.0315 
   C  32    7.0250     3.5321     7.5905     7.2262     2.6798     3.6414 
   C  33    4.6477     4.0659     4.4034     3.4641     4.6550     1.7320 
   C  34    6.3072     2.7010     6.1272     5.1962     3.5359     1.7320 
   C  35    5.0693     4.6432     4.6264     3.6056     5.3646     2.6457 
   C  36    2.7011     6.2796     3.5360     3.6552     6.0903     3.9872 
   C  37    4.0659     4.6124     4.6551     4.3994     4.3639     2.6367 
   C  38    6.0693     4.4108     5.6113     4.5826     5.2680     2.9999 
   C  39    6.6240     3.5104     6.2893     5.2915     4.4287     2.6457 
   C  40    3.5105     6.5839     4.4288     4.6329     6.2389     4.5718 
   C  41    4.6431     5.0188     5.3646     5.2399     4.5689     3.4576 
   C  42    4.4108     6.0187     5.2681     5.3396     5.5511     4.3509 
   C  43    4.6402     8.6073     3.6230     3.0000     9.2375     6.2450 
   C  44    6.2404     5.3622     7.0197     6.9315     4.6203     4.6095 
   C  45    8.5582     4.6402     9.2000     8.9010     3.6229     5.3283 
   C  46    5.3271     7.5614     6.3115     6.6083     6.9704     6.0751 
   H  47    6.1177     1.9073     6.1695     5.3774     2.4435     0.8754 
   H  48    1.9073     6.1099     2.4435     2.3367     6.1533     3.5051 
   H  49    0.6199     8.1287     1.6387     2.4123     8.1603     5.4980 
   H  50    0.6200     8.5437     1.1173     2.0980     8.6566     5.8585 
   H  51    8.1353     0.6200     8.1792     7.3576     1.6387     2.8871 
   H  52    8.5429     0.6200     8.6686     7.8980     1.1174     3.3352 
   H  53    1.1174     8.6331     0.6200     1.6387     8.8431     5.9194 
   H  54    1.6388     8.3763     0.6200     1.1173     8.6764     5.6689 
   H  55    8.6234     1.1173     8.8462     8.1461     0.6201     3.5713 
   H  56    8.3585     1.6387     8.6709     8.0458     0.6200     3.5607 
   H  57    5.0643     2.8790     5.2692     4.6147     3.0190     0.6200 
   H  58    4.6402     3.3351     4.7135     3.9716     3.6565     0.6200 
   H  59    2.8789     5.0690     3.0190     2.4352     5.2687     2.3717 
   H  60    3.3351     4.6321     3.6567     3.1846     4.7020     2.0637 
   H  61    3.4192     5.0249     3.1851     2.2901     5.4492     2.3800 
   H  62    4.9992     3.4192     5.4290     4.9740     3.1850     1.7969 
   H  63    6.4948     2.1527     6.3980     5.5087     2.9762     1.5443 
   H  64    7.2300     2.3255     7.0522     6.1143     3.3073     2.4204 
   H  65    7.7191     1.5498     7.6379     6.7455     2.5798     2.6027 
   H  66    2.1526     6.4746     2.9762     3.1264     6.3683     4.0387 
   H  67    2.3255     7.2035     3.3073     3.6892     7.0145     4.8608 
   H  68    1.5497     7.7013     2.5798     3.1359     7.6082     5.2052 
   H  69    2.8838     8.2338     1.8548     1.4158     8.6891     5.6200 
   H  70    8.2018     2.8838     8.6689     8.1865     1.8548     4.0513 
   H  71    4.0397     4.4114     3.8422     2.9435     4.8919     1.8397 
   H  72    6.7654     2.1210     6.6460     5.7415     3.0136     1.8396 
   H  73    2.1210     6.7435     3.0136     3.2581     6.6139     4.3295 
   H  74    4.4113     4.0070     4.8919     4.5082     3.8086     2.0622 
   H  75    7.2394     3.5558     6.8871     5.8809     4.5388     3.1408 
   H  76    3.5557     7.1982     4.5388     4.8725     6.8345     5.1816 
   H  77    5.2540     4.7325     5.9540     5.7837     4.1800     3.5154 
   H  78    4.0573     8.5687     3.0299     2.4825     9.1400     6.1022 
   H  79    4.8734     9.2245     3.8350     3.3533     9.8469     6.8428 
   H  80    5.2316     8.6900     4.2238     3.5505     9.3752     6.4445 
   H  81    6.6923     4.9777     7.4247     7.2646     4.1691     4.5370 
   H  82    6.6941     5.8445     7.5125     7.4731     5.0458     5.2203 
   H  83    5.8196     5.7877     6.6480     6.6397     5.1070     4.7621 
   H  84    8.5254     4.0574     9.1084     8.7427     3.0299     4.9457 
   H  85    9.1759     4.8734     9.8104     9.4965     3.8350     5.8120 
   H  86    8.6356     5.2316     9.3320     9.0990     4.2238     5.7526 
   H  87    7.2432     5.2728     6.6615     5.6200     6.2329     4.3433 
   H  88    5.9383     7.6524     6.9156     7.1851     6.9909     6.3659 
   H  89    5.4716     8.1782     6.4856     6.8694     7.5903     6.6405 
   H  90    4.7183     7.5208     5.7108     6.0401     7.0051     5.8360 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.5669     0.0000 
   C  21    5.5989     2.0316     0.0000 
   C  22    3.5080     2.9971     2.6457     0.0000 
   C  23    1.7320     2.9797     4.3833     3.0316     0.0000 
   C  24    3.0694     4.6213     4.4024     1.7778     3.5302     0.0000 
   C  25    6.0916     2.0484     3.5303     5.0455     4.3651     6.6442 
   C  26    7.5792     3.5022     2.0000     4.5826     6.2666     6.2852 
   C  27    0.9999     4.9796     6.2730     4.4009     1.9999     4.0693 
   C  28    4.3264     1.0000     3.0315     3.6036     2.6114     5.0352 
   C  29    6.2810     3.0315     1.0000     3.0000     5.2227     4.6202 
   C  30    7.2457     3.6413     1.7320     4.0000     6.1078     5.6043 
   C  31    2.0000     3.5803     5.2168     4.0315     0.9999     4.4273 
   C  32    1.7320     4.5584     6.1061     4.6198     1.7321     4.6529 
   C  33    4.3994     2.6555     1.7320     1.0000     3.6358     2.6875 
   C  34    3.6552     3.9970     3.4641     1.0000     3.6366     1.0316 
   C  35    5.2400     3.4806     2.0000     1.7320     4.6133     3.0311 
   C  36    5.1551     1.7321     3.6367     4.5804     3.4232     6.0352 
   C  37    3.4233     1.7321     3.6359     3.4634     1.6913     4.6130 
   C  38    5.3397     4.3712     2.9999     2.0000     5.0315     2.6629 
   C  39    4.6329     4.5868     3.6055     1.7320     4.6139     1.7405 
   C  40    5.2379     2.6458     4.6140     5.2900     3.5579     6.5894 
   C  41    3.5468     2.6457     4.6132     4.3586     1.9496     5.3175 
   C  42    4.5208     3.0000     5.0316     5.1954     2.9496     6.2727 
   C  43    8.9247     5.3283     3.4641     5.5678     7.8356     7.0310 
   C  44    3.6055     4.3291     6.2572     5.5937     2.6458     6.1506 
   C  45    2.9999     6.2191     7.8329     6.2844     3.4640     6.0693 
   C  46    5.9293     4.5826     6.5889     6.9274     4.5321     7.9633 
   H  47    2.3368     3.5045     3.7299     1.2355     2.3204     1.2784 
   H  48    5.3558     0.8755     2.3204     3.8221     3.7031     5.4832 
   H  49    7.3310     2.8872     3.5693     5.6999     5.6369     7.4247 
   H  50    7.8773     3.3352     3.5630     5.9327     6.2195     7.6954 
   H  51    2.4124     5.4951     5.6689     3.0338     3.5692     1.4610 
   H  52    2.0981     5.8519     6.2478     3.6588     3.5630     2.2272 
   H  53    8.1333     3.5714     3.3101     5.8528     6.5398     7.6306 
   H  54    8.0410     3.5609     2.8477     5.4754     6.5314     7.2442 
   H  55    1.6387     5.9086     6.5628     4.0837     3.3101     2.8872 
   H  56    1.1173     5.6545     6.5486     4.2385     2.8476     3.3352 
   H  57    2.4353     2.3647     3.1670     1.5967     1.4642     2.5533 
   H  58    3.1846     2.0670     2.4267     1.0813     2.2242     2.5557 
   H  59    4.6100     0.6199     1.4642     2.5530     3.1562     4.2593 
   H  60    3.9580     0.6200     2.2242     2.5540     2.4107     4.0897 
   H  61    4.9882     1.7969     0.6200     2.0699     3.8236     3.8428 
   H  62    2.2901     2.3597     3.8203     2.7676     0.6200     3.5801 
   H  63    3.1266     4.0443     3.7861     1.1580     3.2664     0.6200 
   H  64    3.6893     4.8686     4.3828     1.8931     4.0798     0.6200 
   H  65    3.1360     5.2081     5.0195     2.3977     3.8761     0.6200 
   H  66    5.4740     1.5445     3.2664     4.5215     3.7495     6.0769 
   H  67    6.0716     2.4204     4.0798     5.3857     4.3410     6.9071 
   H  68    6.7096     2.6028     3.8761     5.5890     4.9818     7.2201 
   H  69    8.1951     4.0513     2.6200     5.1927     6.8639     6.8824 
   H  70    1.4157     5.5997     6.8715     4.9141     2.6200     4.4106 
   H  71    4.5083     2.0832     1.2346     1.4158     3.5131     3.1854 
   H  72    3.2581     4.3356     4.0130     1.4158     3.5145     0.4126 
   H  73    5.7043     1.8398     3.5146     4.8187     3.9746     6.3698 
   H  74    2.9106     1.8396     3.5131     2.9433     1.2032     4.0051 
   H  75    4.8726     5.1961     4.2100     2.2901     5.0413     1.8314 
   H  76    5.8251     3.1408     5.0412     5.8791     4.1618     7.2047 
   H  77    3.1409     3.1408     5.0403     4.4730     1.7236     5.2322 
   H  78    8.7611     4.9457     3.1995     5.5055     7.5796     7.0616 
   H  79    9.5187     5.8119     4.0130     6.1810     8.3952     7.6510 
   H  80    9.1276     5.7525     3.8121     5.6972     8.1309     7.0550 
   H  81    3.1879     4.6114     6.4601     5.5355     2.5121     5.9142 
   H  82    4.0601     4.9040     6.8541     6.2075     3.2380     6.7172 
   H  83    4.0750     4.1213     6.1107     5.7189     2.9083     6.4382 
   H  84    2.4825     6.0780     7.5807     5.8734     3.1995     5.5404 
   H  85    3.3532     6.8174     8.3942     6.7464     4.0130     6.4009 
   H  86    3.5505     6.4174     8.1249     6.7277     3.8121     6.6141 
   H  87    6.4726     5.7560     4.2100     3.3533     6.3644     3.5187 
   H  88    5.9575     5.0675     7.0905     7.2577     4.6895     8.1849 
   H  89    6.5492     5.0105     6.9843     7.4706     5.1421     8.5523 
   H  90    5.9658     4.1339     6.1093     6.6389     4.4562     7.7849 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.0693     0.0000 
   C  27    6.2395     8.2101     0.0000 
   C  28    1.7779     4.4009     4.5451     0.0000 
   C  29    4.4273     1.7320     7.0323     4.0315     0.0000 
   C  30    4.6529     1.0000     7.9675     4.6197     1.0000     0.0000 
   C  31    4.5693     7.0166     1.7320     2.9598     6.1056     6.9488 
   C  32    5.5514     7.9562     1.0000     3.9599     6.9547     7.8343 
   C  33    4.6373     3.6055     5.2342     3.4749     2.0000     3.0000 
   C  34    6.0454     5.2915     4.6306     4.5781     3.6055     4.5826 
   C  35    5.3519     3.4641     6.1237     4.3746     1.7320     2.6457 
   C  36    1.0317     4.6307     5.2418     1.0000     4.6161     5.0415 
   C  37    2.6876     5.2343     3.5637     1.0001     4.6111     5.3246 
   C  38    6.3034     4.3589     6.2908     5.2068     2.6457     3.4641 
   C  39    6.6095     5.1961     5.6165     5.2935     3.4641     4.3589 
   C  40    1.7407     5.6167     5.1320     1.7321     5.6010     6.0416 
   C  41    3.0312     6.1237     3.4002     1.7320     5.5968     6.2795 
   C  42    2.6630     6.2909     4.2872     2.0000     6.0315     6.5961 
   C  43    6.0693     2.0000     9.6753     6.2844     2.6457     1.7320 
   C  44    4.5374     7.8160     3.0000     3.4239     7.2246     7.9475 
   C  45    6.9699     9.6608     2.0000     5.5263     8.6866     9.5627 
   C  46    3.6000     7.5995     5.4826     3.6055     7.5826     8.0415 
   H  47    5.4765     5.7163     3.2838     3.8086     4.2039     5.2014 
   H  48    1.2785     3.2838     5.6873     1.2355     3.2722     3.6615 
   H  49    1.4610     3.3287     7.5775     3.0338     4.2427     4.1438 
   H  50    2.2271     2.8770     8.1917     3.6587     4.0707     3.7896 
   H  51    7.4112     7.6160     3.3287     5.6802     6.0004     6.9956 
   H  52    7.6746     8.2245     2.8770     5.9085     6.6557     7.6552 
   H  53    2.8871     2.2140     8.5358     4.0836     3.6295     3.1852 
   H  54    3.3352     1.4462     8.5293     4.2385     2.9921     2.4380 
   H  55    7.6019     8.5604     2.2140     5.8240     7.0705     8.0683 
   H  56    7.2089     8.5452     1.4462     5.4430     7.1533     8.1387 
   H  57    4.2464     5.1440     3.1342     2.5368     3.8981     4.8384 
   H  58    4.0912     4.4225     3.9250     2.5505     3.1102     4.0630 
   H  59    2.5533     3.1342     5.1349     1.5967     2.4570     3.1427 
   H  60    2.5558     3.9251     4.4067     1.0812     3.1955     3.9295 
   H  61    3.5801     2.6200     5.6813     2.7676     1.4158     2.2901 
   H  62    3.8100     5.6720     2.6200     2.0380     4.6931     5.5510 
   H  63    6.0799     5.6834     4.1120     4.5141     4.0361     5.0273 
   H  64    6.9135     6.1733     4.6892     5.3796     4.4648     5.4207 
   H  65    7.2176     6.8903     4.1204     5.5765     5.2125     6.1896 
   H  66    0.6200     4.1120     5.6398     1.1581     4.2194     4.5741 
   H  67    0.6200     4.6893     6.1195     1.8931     5.0023     5.2626 
   H  68    0.6199     4.1204     6.8428     2.3978     4.7082     4.8108 
   H  69    4.4106     0.6200     8.8164     4.9140     2.2901     1.4158 
   H  70    6.8351     8.8178     0.6200     5.1549     7.6127     8.5569 
   H  71    4.0315     3.2069     5.2663     2.9589     1.7733     2.7431 
   H  72    6.3735     5.8808     4.2532     4.8113     4.2100     5.1927 
   H  73    0.4127     4.2533     5.8340     1.4158     4.4528     4.7641 
   H  74    3.1854     5.2664     3.1777     1.4157     4.4443     5.2391 
   H  75    7.2240     5.7415     5.8700     5.8814     4.0130     4.8708 
   H  76    1.8314     5.8700     5.6735     2.2900     6.0107     6.3757 
   H  77    3.6512     6.6409     2.8726     2.2901     6.0045     6.7382 
   H  78    5.5403     1.4955     9.4677     5.8733     2.5121     1.5200 
   H  79    6.4008     2.3715    10.2554     6.7463     3.2380     2.2901 
   H  80    6.6140     2.5558     9.9174     6.7276     2.9083     2.1114 
   H  81    5.0286     8.1137     2.4825     3.7708     7.4020     8.1755 
   H  82    4.9582     8.3744     3.3533     3.9738     7.8270     8.5345 
   H  83    4.0813     7.5574     3.5505     3.1617     7.0971     7.7625 
   H  84    7.0049     9.4590     1.4956     5.4649     8.3966     9.3009 
   H  85    7.5899    10.2430     2.3716     6.1397     9.2303    10.1206 
   H  86    6.9901     9.8975     2.5559     5.6556     9.0102     9.8568 
   H  87    7.6402     5.1927     7.4557     6.6138     3.6200     4.2100 
   H  88    4.2012     8.1716     5.4162     4.0751     8.0885     8.5833 
   H  89    3.8112     7.8679     6.0951     4.0601     7.9684     8.3700 
   H  90    3.0066     7.0356     5.6172     3.1880     7.0950     7.5118 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0001     0.0000 
   C  33    4.6110     5.3246     0.0000 
   C  34    4.6160     5.0415     1.7320     0.0000 
   C  35    5.5968     6.2796     1.0000     2.0000     0.0000 
   C  36    3.5524     4.5276     4.3692     5.5636     5.2127     0.0000 
   C  37    1.9600     2.9601     3.6172     4.3530     4.5964     1.7321 
   C  38    6.0314     6.5961     1.7320     1.7320     1.0000     6.0947 
   C  39    5.6009     6.0415     2.0000     1.0000     1.7320     6.2479 
   C  40    3.4001     4.2896     5.2070     6.2399     6.0988     1.0000 
   C  41    1.6682     2.5814     4.5942     5.1895     5.5811     1.9999 
   C  42    2.5773     3.3886     5.3029     6.0766     6.2597     1.7320 
   C  43    8.6809     9.5639     4.5826     6.0000     4.0000     6.6037 
   C  44    1.7321     2.0000     6.0215     6.2741     7.0215     3.5416 
   C  45    2.6457     1.7320     7.0343     6.6036     7.9740     5.9396 
   C  46    3.9297     4.4947     7.0113     7.8040     7.9524     2.9999 
   H  47    3.2722     3.6616     2.2155     1.3800     2.9442     4.8056 
   H  48    4.1681     5.1662     3.3627     4.8199     4.0781     1.3800 
   H  49    5.9540     6.9479     5.0655     6.6768     5.5606     2.4778 
   H  50    6.6132     7.6122     5.1950     6.8761     5.5555     3.2166 
   H  51    4.2426     4.1438     4.0171     2.4777     4.4728     6.6537 
   H  52    4.0707     3.7897     4.6573     3.2166     5.1917     6.8464 
   H  53    7.0342     8.0329     5.0227     6.7453     5.2387     3.8070 
   H  54    7.1240     8.1116     4.5794     6.3112     4.6705     4.1452 
   H  55    3.6295     3.1852     5.0776     3.8069     5.7187     6.7089 
   H  56    2.9920     2.4379     5.1993     4.1451     5.9430     6.2695 
   H  57    2.4569     3.1427     2.1828     2.3451     3.1512     3.5285 
   H  58    3.1954     3.9294     1.4156     2.0295     2.4059     3.5410 
   H  59    3.8828     4.8249     2.0875     3.5456     2.8723     2.3451 
   H  60    3.0926     4.0459     2.3984     3.5437     3.3191     2.0295 
   H  61    4.6920     5.5537     1.2346     2.9435     1.7732     3.5074 
   H  62    1.4157     2.2901     3.2323     3.5073     4.2283     2.9082 
   H  63    4.2193     4.5742     2.0794     0.5599     2.5060     5.5124 
   H  64    5.0022     5.2626     2.6521     0.9268     2.7856     6.3758 
   H  65    4.7082     4.8108     3.2999     1.6074     3.5867     6.5749 
   H  66    3.9877     4.9777     4.1909     5.5189     4.9696     0.5600 
   H  67    4.4078     5.3601     5.0674     6.3806     5.8358     0.9268 
   H  68    5.1597     6.1340     5.1199     6.5881     5.7755     1.6074 
   H  69    7.5948     8.5435     4.2100     5.8808     4.0130     5.0612 
   H  70    2.2901     1.4157     5.7807     5.0612     6.6447     5.8298 
   H  71    4.4443     5.2391     0.6201     2.2901     1.4158     3.8118 
   H  72    4.4527     4.7640     2.2901     0.6200     2.6200     5.8095 
   H  73    4.1586     5.1394     4.4821     5.8160     5.2501     0.6200 
   H  74    1.7531     2.7201     3.2186     3.7916     4.2154     2.2900 
   H  75    6.0107     6.3758     2.6200     1.4158     2.2901     6.8443 
   H  76    3.9469     4.7971     5.7520     6.8379     6.6181     1.4157 
   H  77    1.1653     1.9997     4.8329     5.2258     5.8315     2.6200 
   H  78    8.3863     9.2966     4.5067     6.0319     4.0478     6.1262 
   H  79    9.2221    10.1191     5.1927     6.6200     4.6200     7.0015 
   H  80    9.0085     9.8629     4.7390     6.0319     4.0478     7.1033 
   H  81    1.5201     1.4956     6.0573     6.1359     7.0532     4.0122 
   H  82    2.2902     2.3716     6.6415     6.8731     7.6415     3.9958 
   H  83    2.1115     2.5558     6.0493     6.4689     7.0443     3.1236 
   H  84    2.5121     1.5200     6.6707     6.1262     7.5852     5.9742 
   H  85    3.2380     2.2900     7.5327     7.0015     8.4544     6.5596 
   H  86    2.9084     2.1115     7.4320     7.1033     8.3907     5.9696 
   H  87    7.3620     7.8576     3.1408     2.8292     2.2901     7.4858 
   H  88    3.9794     4.4167     7.4110     8.0977     8.3709     3.5505 
   H  89    4.5497     5.1044     7.5081     8.3644     8.4313     3.3532 
   H  90    3.9774     4.6548     6.6455     7.5500     7.5616     2.4825 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    5.2991     0.0000 
   C  39    5.1953     1.0000     0.0000 
   C  40    2.0000     6.9389     7.0014     0.0000 
   C  41    0.9999     6.2515     6.0805     1.7320     0.0000 
   C  42    1.7320     7.0083     6.9273     1.0000     1.0000     0.0000 
   C  43    7.0344     4.5826     5.5678     7.5968     7.9739     8.2280 
   C  44    2.6238     7.5746     7.2392     2.9197     1.6931     1.9200 
   C  45    4.5456     8.2279     7.5967     5.4900     3.9402     4.5015 
   C  46    3.4640     8.7266     8.6593     1.9999     2.6458     1.7320 
   H  47    3.3377     3.0077     2.3799     5.3214     4.0451     4.9952 
   H  48    2.2155     5.0253     5.3436     2.3801     2.9442     3.0077 
   H  49    4.0172     6.5582     7.0598     3.1636     4.4728     4.1160 
   H  50    4.6573     6.5534     7.1524     3.9509     5.1916     4.8901 
   H  51    5.0325     4.1160     3.1635     7.0242     5.5130     6.5116 
   H  52    5.1585     4.8901     3.9509     7.1090     5.5022     6.4991 
   H  53    5.0776     6.2199     6.9076     4.6277     5.7187     5.5245 
   H  54    5.1994     5.6272     6.3776     5.0467     5.9430     5.8768 
   H  55    4.9834     5.5245     4.6276     6.8568     5.1808     6.1588 
   H  56    4.5384     5.8768     5.0466     6.3213     4.6096     5.5614 
   H  57    2.0648     3.5888     3.2656     4.0366     2.8471     3.7579 
   H  58    2.3884     2.9561     2.8113     4.2157     3.3070     4.1195 
   H  59    2.1829     3.7820     4.0575     3.2657     3.1511     3.5889 
   H  60    1.4156     4.1293     4.2216     2.8113     2.4058     2.9560 
   H  61    3.2324     2.7430     3.2069     4.4422     4.2283     4.7457 
   H  62    1.1977     4.7456     4.4421     3.1691     1.7377     2.7063 
   H  63    4.1701     2.2918     1.5064     6.1161     4.9406     5.8667 
   H  64    5.0463     2.2438     1.2587     6.9920     5.8053     6.7389 
   H  65    5.0930     3.1143     2.1351     7.0854     5.7368     6.7114 
   H  66    2.0796     5.8916     6.1312     1.5065     2.5060     2.2919 
   H  67    2.6522     6.7648     7.0064     1.2587     2.7855     2.2438 
   H  68    3.3000     6.7471     7.1096     2.1352     3.5867     3.1144 
   H  69    5.7807     4.8707     5.7414     6.0292     6.6446     6.7542 
   H  70    4.1684     6.7542     6.0291     5.6747     3.9486     4.7964 
   H  71    3.2244     2.2901     2.6200     4.6846     4.2203     4.8566 
   H  72    4.4607     2.2901     1.4158     6.4110     5.2199     6.1522 
   H  73    2.2901     6.1782     6.4265     1.4158     2.6200     2.2901 
   H  74    0.6200     4.8459     4.6676     2.6200     1.4157     2.2900 
   H  75    5.7382     1.4158     0.6201     7.5786     6.5967     7.4680 
   H  76    2.6199     7.4828     7.5810     0.6199     2.2900     1.4157 
   H  77    1.4157     6.4271     6.1611     2.2900     0.6200     1.4157 
   H  78    6.6707     4.7390     5.6972     7.1110     7.5851     7.7826 
   H  79    7.5327     5.1927     6.1810     7.9848     8.4543     8.6593 
   H  80    7.4320     4.5067     5.5055     8.1010     8.3906     8.6948 
   H  81    2.8796     7.5336     7.1208     3.4714     2.0605     2.4748 
   H  82    3.2183     8.1914     7.8436     3.2724     2.2583     2.2968 
   H  83    2.4990     7.6656     7.4077     2.4015     1.5021     1.4202 
   H  84    4.4675     7.7826     7.1110     5.6224     3.9850     4.6590 
   H  85    5.1554     8.6593     7.9847     6.1029     4.5602     5.1117 
   H  86    4.7050     8.6948     8.1010     5.4258     3.9925     4.4261 
   H  87    6.7126     1.4158     1.8397     8.3455     7.6595     8.4239 
   H  88    3.8121     9.1088     8.9845     2.5557     2.9084     2.1115 
   H  89    4.0130     9.2325     9.2020     2.3715     3.2380     2.2900 
   H  90    3.1995     8.3729     8.3676     1.4955     2.5122     1.5201 

              C  43      C  44      C  45      C  46      H  47      H  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.6527     0.0000 
   C  45   11.2932     2.6457     0.0000 
   C  46    9.5873     2.5472     5.0857     0.0000 
   H  47    6.7968     4.9653     5.2373     6.6905     0.0000 
   H  48    5.2373     4.6237     6.7576     4.3800     4.3795     0.0000 
   H  49    5.2538     5.9983     8.4125     4.8729     6.3733     2.0199 
   H  50    4.6933     6.7548     9.1218     5.6689     6.7256     2.5222 
   H  51    8.4700     5.9458     5.2538     8.0917     2.0199     6.3700 
   H  52    9.1744     5.7036     4.6934     7.9916     2.5222     6.7169 
   H  53    3.9159     7.3387     9.6064     6.4233     6.7632     2.8669 
   H  54    3.1269     7.6088     9.7436     6.9311     6.4782     3.0046 
   H  55    9.6501     5.1608     3.9159     7.5516     2.8669     6.7484 
   H  56    9.7771     4.4325     3.1269     6.8747     3.0046     6.4580 
   H  57    6.5414     3.9979     4.8589     5.4753     1.2878     3.2309 
   H  58    5.7557     4.6379     5.6509     5.8512     1.4778     2.9341 
   H  59    4.8589     4.8067     6.5266     5.1956     3.2390     1.2877 
   H  60    5.6510     4.0333     5.7381     4.6338     2.9299     1.4778 
   H  61    4.0130     5.8289     7.2847     6.3713     3.1177     2.3098 
   H  62    7.2824     2.8293     4.0130     4.3833     2.3097     3.0922 
   H  63    6.4971     5.9119     6.0972     7.5794     0.9477     4.8982 
   H  64    6.7498     6.7162     6.6892     8.4475     1.7720     5.7080 
   H  65    7.5780     6.4403     6.1044     8.3754     1.7717     6.0750 
   H  66    6.0972     4.0883     6.4416     3.4901     4.8897     0.9478 
   H  67    6.6892     4.1587     6.6796     3.0058     5.6961     1.7721 
   H  68    6.1044     5.0230     7.5122     3.8090     6.0699     1.7718 
   H  69    1.7732     8.3375    10.2405     7.9888     6.3338     3.7526 
   H  70   10.2579     3.3533     1.7732     5.8851     3.7526     6.3044 
   H  71    4.4187     5.7338     6.9681     6.5403     2.5097     2.7542 
   H  72    6.6200     6.1570     6.2482     7.8614     1.1966     5.1867 
   H  73    6.2483     4.1433     6.5595     3.3532     5.1774     1.1967 
   H  74    6.9681     2.8285     4.3988     4.0130     2.7276     2.5096 
   H  75    5.9770     7.6836     7.8668     9.1987     2.7428     5.9603 
   H  76    7.8668     3.2646     5.8909     1.7732     5.9385     2.7428 
   H  77    8.4500     1.2211     3.3205     2.8292     3.9876     3.5199 
   H  78    0.6200     9.2736    11.0181     9.0905     6.7156     4.7772 
   H  79    0.6200    10.1410    11.8454     9.9612     7.4079     5.6540 
   H  80    0.6200    10.0557    11.5949    10.0977     6.9327     5.7276 
   H  81    9.8967     0.6200     2.0402     3.1555     4.7872     4.9974 
   H  82   10.2321     0.6200     2.6008     2.4885     5.5515     5.1491 
   H  83    9.4430     0.6200     3.2566     1.9464     5.2113     4.3071 
   H  84   11.0247     2.9083     0.6199     5.4272     4.7772     6.6796 
   H  85   11.8486     3.2380     0.6200     5.6286     5.6540     7.3693 
   H  86   11.5888     2.5121     0.6200     4.8005     5.7277     6.8909 
   H  87    4.8708     8.9470     9.4328    10.1423     4.2030     6.3677 
   H  88   10.1524     2.4187     4.7982     0.6200     6.9254     4.9268 
   H  89    9.8657     3.1402     5.6273     0.6200     7.2769     4.7205 
   H  90    9.0294     2.8099     5.4292     0.6200     6.5066     3.8555 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7982     0.0000 
   H  51    8.3771     8.7445     0.0000 
   H  52    8.7366     9.1593     0.7983     0.0000 
   H  53    1.5714     0.8295     8.7771     9.2529     0.0000 
   H  54    2.2090     1.5715     8.4673     8.9953     0.7983     0.0000 
   H  55    8.7600     9.2434     1.5714     0.8295     9.4095     9.2190 
   H  56    8.4421     8.9770     2.2090     1.5715     9.2099     9.0855 
   H  57    5.2499     5.6828     3.1655     3.4872     5.8292     5.6613 
   H  58    4.9070     5.2478     3.4972     3.9551     5.2995     5.0529 
   H  59    3.1655     3.4871     5.2574     5.6873     3.5802     3.4311 
   H  60    3.4972     3.9551     4.9008     5.2393     4.1753     4.1229 
   H  61    3.8573     3.9609     5.0736     5.6383     3.8024     3.4058 
   H  62    5.0447     5.6121     3.8572     3.9610     5.9216     5.9122 
   H  63    6.8227     7.0813     1.9755     2.6864     7.0108     6.6259 
   H  64    7.5910     7.8014     1.9205     2.7157     7.6707     7.2275 
   H  65    8.0294     8.3104     1.0655     1.8635     8.2504     7.8628 
   H  66    1.9755     2.6863     6.8073     7.0593     3.2526     3.5860 
   H  67    1.9206     2.7157     7.5698     7.7723     3.4320     3.9264 
   H  68    1.0655     1.8635     8.0175     8.2905     2.6191     3.1868 
   H  69    3.4915     2.9209     8.2247     8.8394     2.1562     1.3603 
   H  70    8.1850     8.8056     3.4915     2.9210     9.1550     9.1490 
   H  71    4.4483     4.5956     4.4342     5.0200     4.4588     4.0604 
   H  72    7.1020     7.3481     1.8613     2.6120     7.2609     6.8587 
   H  73    1.8614     2.6119     7.0851     7.3243     3.2361     3.6311 
   H  74    4.4342     5.0199     4.4166     4.5626     5.3628     5.3984 
   H  75    7.6786     7.7636     3.1196     3.9178     7.5041     6.9576 
   H  76    3.1196     3.9178     7.6425     7.7188     4.6568     5.1582 
   H  77    5.0921     5.8074     5.2646     5.1724     6.3225     6.5243 
   H  78    4.6664     4.0864     8.4757     9.1519     3.3016     2.5167 
   H  79    5.4728     4.8500     9.0898     9.7929     4.0400     3.2827 
   H  80    5.8479     5.3033     8.5096     9.2385     4.5318     3.7404 
   H  81    6.4870     7.2270     5.5777     5.2724     7.7758     8.0003 
   H  82    6.4128     7.1851     6.4404     6.1480     7.8027     8.1103 
   H  83    5.5360     6.3083     6.3530     6.1669     6.9296     7.2492 
   H  84    8.4241     9.1058     4.6665     4.0865     9.5447     9.6315 
   H  85    9.0325     9.7408     5.4729     4.8500    10.2214    10.3504 
   H  86    8.4466     9.1799     5.8479     5.3033     9.7075     9.8934 
   H  87    7.7713     7.6772     4.8512     5.6494     7.2457     6.5758 
   H  88    5.4904     6.2869     8.2059     8.0461     7.0376     7.5355 
   H  89    4.9709     5.7547     8.7054     8.6109     6.5399     7.1007 
   H  90    4.2562     5.0514     8.0239     7.9852     5.8102     6.3297 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.7983     0.0000 
   H  57    3.5803     3.4311     0.0000 
   H  58    4.1752     4.1228     0.7970     0.0000 
   H  59    5.8300     5.6585     2.2508     1.7613     0.0000 
   H  60    5.2887     5.0400     1.7531     1.5429     0.7971     0.0000 
   H  61    5.9439     5.9301     2.5614     1.8099     1.1780     1.8247 
   H  62    3.8024     3.4057     1.1779     1.8246     2.5495     1.7936 
   H  63    3.2527     3.5861     2.1098     1.9908     3.6593     3.5334 
   H  64    3.4320     3.9263     2.9844     2.8403     4.4454     4.3807 
   H  65    2.6191     3.1868     3.0587     3.1414     4.8643     4.6620 
   H  66    6.9819     6.5913     3.6456     3.5337     2.1098     1.9909 
   H  67    7.6335     7.1837     4.4294     4.3799     2.9843     2.8402 
   H  68    8.2218     7.8268     4.8520     4.6644     3.0586     3.1415 
   H  69    9.1799     9.1645     5.7601     5.0419     3.7186     4.5025 
   H  70    2.1562     1.3603     3.7187     4.5025     5.7513     5.0262 
   H  71    5.3628     5.3984     2.1354     1.3414     1.4929     1.9066 
   H  72    3.2360     3.6310     2.3980     2.2860     3.9414     3.8288 
   H  73    7.2296     6.8213     3.9271     3.8289     2.3980     2.2860 
   H  74    4.4253     4.0273     1.4691     1.8941     2.1355     1.3413 
   H  75    4.6568     5.1582     3.7574     3.3700     4.6735     4.8154 
   H  76    7.4509     6.8982     4.6526     4.8100     3.7573     3.3699 
   H  77    4.7784     4.1564     2.8955     3.4734     3.5956     2.8161 
   H  78    9.5819     9.6587     6.3459     5.5769     4.5203     5.3173 
   H  79   10.2643    10.3826     7.1238     6.3427     5.3716     6.1677 
   H  80    9.7573     9.9329     6.7882     5.9936     5.2491     6.0302 
   H  81    4.6807     3.9278     3.9465     4.6482     5.0381     4.2464 
   H  82    5.5563     4.7994     4.6110     5.2572     5.3982     4.6324 
   H  83    5.6680     4.9634     4.1424     4.7098     4.6470     3.9078 
   H  84    3.3017     2.5167     4.5204     5.3173     6.3331     5.5598 
   H  85    4.0401     3.2828     5.3716     6.1677     7.1097     6.3253 
   H  86    4.5318     3.7404     5.2492     6.0302     6.7717     5.9758 
   H  87    6.3807     6.8528     4.9496     4.3562     5.1550     5.5391 
   H  88    7.5515     6.8407     5.7541     6.1932     5.6718     5.0654 
   H  89    8.1711     7.4919     6.0476     6.3908     5.6292     5.1153 
   H  90    7.6025     6.9641     5.2554     5.5577     4.7529     4.2492 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    3.2818     0.0000 
   H  63    3.2233     3.2186     0.0000 
   H  64    3.8696     4.0757     0.8769     0.0000 
   H  65    4.4624     4.0053     1.2400     0.8768     0.0000 
   H  66    3.2187     3.1907     5.5243     6.3695     6.6414     0.0000 
   H  67    4.0758     3.8342     6.3668     7.2199     7.4596     0.8768 
   H  68    4.0054     4.4295     6.6469     7.4692     7.8004     1.2399 
   H  69    3.2400     6.2646     6.2845     6.7522     7.4838     4.5241 
   H  70    6.2750     3.2400     4.5241     5.0270     4.3827     6.2398 
   H  71    0.6581     3.0322     2.5662     3.2168     3.8048     3.6026 
   H  72    3.4641     3.4924     0.2972     0.5867     1.0105     5.8196 
   H  73    3.4925     3.4305     5.8192     6.6656     6.9321     0.2972 
   H  74    3.0322     0.6248     3.5789     4.4530     4.4767     2.5663 
   H  75    3.8242     4.9229     1.8047     1.2326     2.0544     6.7398 
   H  76    4.9229     3.7862     6.7257     7.6008     7.7038     1.8046 
   H  77    4.6079     1.7200     4.9175     5.7595     5.5979     3.1232 
   H  78    3.7869     7.0068     6.5011     6.8308     7.6313     5.6055 
   H  79    4.5801     7.8324     7.1166     7.3677     8.1974     6.4788 
   H  80    4.3170     7.5986     6.5521     6.7252     7.5752     6.6105 
   H  81    5.9905     2.8251     5.7330     6.5006     6.1527     4.5436 
   H  82    6.4363     3.4458     6.4991     7.2916     6.9836     4.5521 
   H  83    5.7301     2.9659     6.1483     6.9803     6.7724     3.6813 
   H  84    7.0122     3.7870     5.6056     6.1597     5.5441     6.4489 
   H  85    7.8362     4.5802     6.4788     7.0191     6.3824     7.0613 
   H  86    7.5983     4.3171     6.6105     7.2333     6.6754     6.4939 
   H  87    4.0601     6.1200     3.3460     2.9487     3.7862     7.2580 
   H  88    6.8399     4.6195     7.8373     8.6946     8.5632     4.0597 
   H  89    6.8071     4.9745     8.1558     9.0269     8.9740     3.7959 
   H  90    5.9307     4.2257     7.3649     8.2397     8.2302     2.9411 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    5.0270     4.3827     0.0000 
   H  70    6.6963     7.4344     9.4257     0.0000 
   H  71    4.4771     4.5049     3.8242     5.8422     0.0000 
   H  72    6.6633     6.9384     6.4759     4.6361     2.8059     0.0000 
   H  73    0.5866     1.0105     4.6362     6.4276     3.8906     6.1148 
   H  74    3.2167     3.8048     5.8422     3.7952     2.9053     3.8664 
   H  75    7.6140     7.7275     6.2700     6.2358     3.2401     1.6200 
   H  76    1.2326     2.0544     6.2358     6.1986     5.2105     7.0212 
   H  77    3.3945     4.2043     7.1779     3.3932     4.5226     5.1824 
   H  78    6.1596     5.5440     1.1751    10.0619     4.2625     6.6490 
   H  79    7.0191     6.3823     2.0000    10.8423     5.0104     7.2400 
   H  80    7.2332     6.6753     2.3825    10.4870     4.6528     6.6490 
   H  81    4.6885     5.5406     8.6560     2.7823     5.8284     5.9601 
   H  82    4.5301     5.4050     8.8844     3.6200     6.3510     6.7385 
   H  83    3.6574     4.5311     8.0542     3.9390     5.7052     6.4079 
   H  84    6.7650     7.5708    10.0508     1.1752     6.6514     5.7405 
   H  85    7.2972     8.1314    10.8270     2.0000     7.4961     6.6094 
   H  86    6.6512     7.5047    10.4637     2.3826     7.3238     6.7748 
   H  87    8.1255     8.0520     5.6083     7.8669     3.6740     3.2380 
   H  88    3.6141     4.4258     8.5741     5.7651     6.9678     8.1118 
   H  89    3.1953     3.9256     8.2217     6.4881     7.0157     8.4403 
   H  90    2.4036     3.1935     7.4093     6.0665     6.1458     7.6532 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    2.8059     0.0000 
   H  75    7.0357     5.1917     0.0000 
   H  76    1.6199     3.2399     8.1643     0.0000 
   H  77    3.2400     1.6200     6.6416     2.8059     0.0000 
   H  78    5.7405     6.6514     6.1521     7.3533     8.0846     0.0000 
   H  79    6.6094     7.4961     6.5813     8.2191     8.9478     0.8768 
   H  80    6.7748     7.3237     5.8625     8.3947     8.8438     1.2400 
   H  81    4.6257     2.9583     7.5283     3.8524     1.4817     9.5471 
   H  82    4.5782     3.4458     8.2793     3.5273     1.8318     9.8413 
   H  83    3.7022     2.8316     7.8846     2.6914     1.2470     9.0344 
   H  84    6.5922     4.2392     7.3534     6.0703     3.3708    10.7785 
   H  85    7.1796     4.9896     8.2192     6.4944     3.9405    11.5863 
   H  86    6.5854     4.6366     8.3948     5.7730     3.3850    11.2869 
   H  87    7.5396     6.2498     1.7320     8.8821     7.8172     5.1887 
   H  88    3.9390     4.3170     9.5049     2.3826     2.9659     9.6652 
   H  89    3.6200     4.5801     9.7508     2.0000     3.4457     9.3479 
   H  90    2.7823     3.7870     8.9251     1.1752     2.8251     8.5222 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.8768     0.0000 
   H  81   10.4058    10.2719     0.0000 
   H  82   10.7116    10.6447     0.8769     0.0000 
   H  83    9.9079     9.8738     1.2400     0.8769     0.0000 
   H  84   11.5901    11.2996     2.2883     2.9813     3.5282     0.0000 
   H  85   12.4070    12.1369     2.6422     3.1407     3.8414     0.8768 
   H  86   12.1272    11.9153     1.9641     2.3258     3.0874     1.2400 
   H  87    5.4271     4.6147     8.8759     9.5606     9.0600     8.9504 
   H  88   10.5381    10.6535     2.9866     2.2131     1.8842     5.1943 
   H  89   10.2110    10.3947     3.7399     3.0275     2.5504     5.9942 
   H  90    9.3898     9.5499     3.4299     2.8734     2.1899     5.7182 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.8768     0.0000 
   H  87    9.8244     9.9305     0.0000 
   H  88    5.3069     4.4534    10.5234     0.0000 
   H  89    6.1523     5.3077    10.6468     0.8768     0.0000 
   H  90    5.9973     5.1986     9.7858     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4486760539
   O   2   -0.4914226866
   O   3   -0.4914425638
   O   4   -0.4914432428
   O   5   -0.5032730235
   O   6   -0.4951109272
   N   7   -0.2978120705
   N   8   -0.2978120757
   C   9    0.0396684288
   C  10    0.0396671864
   C  11   -0.0230528538
   C  12   -0.0230722868
   C  13    0.0031779886
   C  14    0.0031779886
   C  15   -0.0144287922
   C  16   -0.0377906471
   C  17   -0.0144287942
   C  18   -0.0077675150
   C  19   -0.0377911434
   C  20   -0.0078820544
   C  21   -0.0107258620
   C  22   -0.0418614183
   C  23   -0.0113578437
   C  24   -0.0121604458
   C  25   -0.0121604458
   C  26   -0.0127544877
   C  27   -0.0127750288
   C  28   -0.0453387519
   C  29    0.1703060470
   C  30    0.1623877111
   C  31    0.1618078032
   C  32    0.1617593085
   C  33   -0.0124381088
   C  34   -0.0548325114
   C  35    0.1700202118
   C  36   -0.0550592871
   C  37   -0.0550592871
   C  38    0.1590866626
   C  39   -0.0162435081
   C  40   -0.0196970213
   C  41   -0.0196970213
   C  42    0.1201124514
   C  43    0.0789626864
   C  44    0.0789623134
   C  45    0.0789623093
   C  46    0.0787861613
   H  47    0.0515309454
   H  48    0.0515309404
   H  49    0.0429758447
   H  50    0.0429758447
   H  51    0.0429758447
   H  52    0.0429758447
   H  53    0.0325665353
   H  54    0.0325665353
   H  55    0.0325665353
   H  56    0.0325665353
   H  57    0.0331625047
   H  58    0.0331625047
   H  59    0.0331610686
   H  60    0.0331610686
   H  61    0.0658741153
   H  62    0.0658545014
   H  63    0.0390805703
   H  64    0.0390805703
   H  65    0.0390805703
   H  66    0.0390805703
   H  67    0.0390805703
   H  68    0.0390805703
   H  69    0.0658049597
   H  70    0.0658047067
   H  71    0.0658153847
   H  72    0.0621451297
   H  73    0.0621423020
   H  74    0.0621423020
   H  75    0.0655236957
   H  76    0.0654085023
   H  77    0.0654085023
   H  78    0.0659954502
   H  79    0.0659954502
   H  80    0.0659954502
   H  81    0.0659954487
   H  82    0.0659954487
   H  83    0.0659954487
   H  84    0.0659954487
   H  85    0.0659954487
   H  86    0.0659954487
   H  87    0.2922979307
   H  88    0.0659931506
   H  89    0.0659931506
   H  90    0.0659931506


BOND ANGLES
  29    1   35  Car   O3  Car    120.001
  30    2   43  Car   O3   C3    120.001
  31    3   44  Car   O3   C3    119.999
  32    4   45  Car   O3   C3    120.001
  38    5   87  Car   O3   HO    120.000
  42    6   46  Car   O3   C3    119.996
   9    7   14   C3   N3   C3    119.558
   9    7   24   C3   N3   C3    120.225
  14    7   24   C3   N3   C3    120.217
  10    8   13   C3   N3   C3    119.555
  10    8   25   C3   N3   C3    120.226
  13    8   25   C3   N3   C3    120.219
   7    9   12   N3   C3  Car    119.566
   7    9   18   N3   C3   C3    120.218
   7    9   47   N3   C3   HC     60.112
  12    9   18  Car   C3   C3    120.216
  12    9   47  Car   C3   HC    179.678
  18    9   47   C3   C3   HC     60.106
   8   10   11   N3   C3  Car    119.563
   8   10   20   N3   C3   C3    120.220
   8   10   48   N3   C3   HC     60.112
  11   10   20  Car   C3   C3    120.217
  11   10   48  Car   C3   HC    179.675
  20   10   48   C3   C3   HC     60.108
  10   11   16   C3  Car  Car    120.882
  10   11   21   C3  Car  Car    119.120
  16   11   21  Car  Car  Car    119.998
   9   12   19   C3  Car  Car    120.880
   9   12   23   C3  Car  Car    119.126
  19   12   23  Car  Car  Car    119.994
   8   13   15   N3   C3   C3    119.560
   8   13   49   N3   C3   HC     80.155
   8   13   50   N3   C3   HC    160.300
  15   13   49   C3   C3   HC    160.285
  15   13   50   C3   C3   HC     80.140
  49   13   50   HC   C3   HC     80.145
   7   14   17   N3   C3   C3    119.553
   7   14   51   N3   C3   HC     80.151
   7   14   52   N3   C3   HC    160.297
  17   14   51   C3   C3   HC    160.296
  17   14   52   C3   C3   HC     80.150
  51   14   52   HC   C3   HC     80.146
  13   15   16   C3   C3  Car    119.554
  13   15   53   C3   C3   HC     80.150
  13   15   54   C3   C3   HC    160.296
  16   15   53  Car   C3   HC    160.297
  16   15   54  Car   C3   HC     80.151
  53   15   54   HC   C3   HC     80.146
  11   16   15  Car  Car   C3    120.886
  11   16   26  Car  Car  Car    119.998
  15   16   26   C3  Car  Car    119.116
  14   17   19   C3   C3  Car    119.564
  14   17   55   C3   C3   HC     80.145
  14   17   56   C3   C3   HC    160.290
  19   17   55  Car   C3   HC    160.291
  19   17   56  Car   C3   HC     80.146
  55   17   56   HC   C3   HC     80.145
   9   18   22   C3   C3  Car    120.001
   9   18   57   C3   C3   HC     80.006
   9   18   58   C3   C3   HC    159.996
  22   18   57  Car   C3   HC    159.993
  22   18   58  Car   C3   HC     80.004
  57   18   58   HC   C3   HC     79.990
  12   19   17  Car  Car   C3    120.878
  12   19   27  Car  Car  Car    120.001
  17   19   27   C3  Car  Car    119.121
  10   20   28   C3   C3  Car    119.994
  10   20   59   C3   C3   HC     79.993
  10   20   60   C3   C3   HC    160.008
  28   20   59  Car   C3   HC    160.014
  28   20   60  Car   C3   HC     79.998
  59   20   60   HC   C3   HC     80.015
  11   21   29  Car  Car  Car    120.001
  11   21   61  Car  Car   HC    119.998
  29   21   61  Car  Car   HC    120.001
  18   22   33   C3  Car  Car    120.001
  18   22   34   C3  Car  Car    119.999
  33   22   34  Car  Car  Car    120.001
  12   23   31  Car  Car  Car    120.006
  12   23   62  Car  Car   HC    119.993
  31   23   62  Car  Car   HC    120.002
   7   24   63   N3   C3   HC     89.994
   7   24   64   N3   C3   HC    179.974
   7   24   65   N3   C3   HC     89.998
  63   24   64   HC   C3   HC     90.008
  63   24   65   HC   C3   HC    179.974
  64   24   65   HC   C3   HC     90.000
   8   25   66   N3   C3   HC     89.994
   8   25   67   N3   C3   HC    179.974
   8   25   68   N3   C3   HC     89.998
  66   25   67   HC   C3   HC     90.000
  66   25   68   HC   C3   HC    179.974
  67   25   68   HC   C3   HC     90.008
  16   26   30  Car  Car  Car    120.001
  16   26   69  Car  Car   HC    119.998
  30   26   69  Car  Car   HC    120.001
  19   27   32  Car  Car  Car    120.006
  19   27   70  Car  Car   HC    120.002
  32   27   70  Car  Car   HC    119.993
  20   28   36   C3  Car  Car    120.008
  20   28   37   C3  Car  Car    119.999
  36   28   37  Car  Car  Car    119.992
   1   29   21   O3  Car  Car    119.999
   1   29   30   O3  Car  Car    120.001
  21   29   30  Car  Car  Car    120.001
   2   30   26   O3  Car  Car    119.999
   2   30   29   O3  Car  Car    120.001
  26   30   29  Car  Car  Car    120.001
   3   31   23   O3  Car  Car    120.001
   3   31   32   O3  Car  Car    119.998
  23   31   32  Car  Car  Car    120.001
   4   32   27   O3  Car  Car    120.006
   4   32   31   O3  Car  Car    120.001
  27   32   31  Car  Car  Car    119.994
  22   33   35  Car  Car  Car    120.001
  22   33   71  Car  Car   HC    119.997
  35   33   71  Car  Car   HC    120.002
  22   34   39  Car  Car  Car    119.999
  22   34   72  Car  Car   HC    120.001
  39   34   72  Car  Car   HC    120.001
   1   35   33   O3  Car  Car    120.001
   1   35   38   O3  Car  Car    120.001
  33   35   38  Car  Car  Car    119.999
  28   36   40  Car  Car  Car    120.004
  28   36   73  Car  Car   HC    119.999
  40   36   73  Car  Car   HC    119.998
  28   37   41  Car  Car  Car    120.002
  28   37   74  Car  Car   HC    119.990
  41   37   74  Car  Car   HC    120.008
   5   38   35   O3  Car  Car    120.001
   5   38   39   O3  Car  Car    119.998
  35   38   39  Car  Car  Car    120.001
  34   39   38  Car  Car  Car    120.001
  34   39   75  Car  Car   HC    120.002
  38   39   75  Car  Car   HC    119.997
  36   40   42  Car  Car  Car    119.998
  36   40   76  Car  Car   HC    119.993
  42   40   76  Car  Car   HC    120.008
  37   41   42  Car  Car  Car    120.006
  37   41   77  Car  Car   HC    120.005
  42   41   77  Car  Car   HC    119.990
   6   42   40   O3  Car  Car    119.998
   6   42   41   O3  Car  Car    120.004
  40   42   41  Car  Car  Car    119.998
   2   43   78   O3   C3   HC     90.000
   2   43   79   O3   C3   HC    179.974
   2   43   80   O3   C3   HC     90.000
  78   43   79   HC   C3   HC     90.000
  78   43   80   HC   C3   HC    179.974
  79   43   80   HC   C3   HC     90.000
   3   44   81   O3   C3   HC     89.999
   3   44   82   O3   C3   HC    179.974
   3   44   83   O3   C3   HC     89.993
  81   44   82   HC   C3   HC     90.000
  81   44   83   HC   C3   HC    179.974
  82   44   83   HC   C3   HC     90.008
   4   45   84   O3   C3   HC     90.001
   4   45   85   O3   C3   HC    179.974
   4   45   86   O3   C3   HC     90.009
  84   45   85   HC   C3   HC     90.000
  84   45   86   HC   C3   HC    179.974
  85   45   86   HC   C3   HC     89.991
   6   46   88   O3   C3   HC     89.998
   6   46   89   O3   C3   HC    179.974
   6   46   90   O3   C3   HC     90.010
  88   46   89   HC   C3   HC     89.992
  88   46   90   HC   C3   HC    179.974
  89   46   90   HC   C3   HC     90.000


TORSION ANGLES
  35    1   29   21      0.026
  35    1   29   30    179.974
  29    1   35   33      0.026
  29    1   35   38    179.974
  43    2   30   26      0.026
  43    2   30   29    179.974
  30    2   43   78      0.026
  30    2   43   79    180.000
  30    2   43   80    179.974
  44    3   31   23    179.974
  44    3   31   32      0.026
  31    3   44   81      0.026
  31    3   44   82      0.026
  31    3   44   83    179.974
  45    4   32   27      0.026
  45    4   32   31    179.974
  32    4   45   84      0.026
  32    4   45   85    179.974
  32    4   45   86    179.974
  87    5   38   35    179.974
  87    5   38   39      0.026
  46    6   42   40      0.026
  46    6   42   41    179.974
  42    6   46   88    179.974
  42    6   46   89    179.974
  42    6   46   90      0.026
  14    7    9   12      0.026
  14    7    9   18    179.974
  14    7    9   47    179.974
  24    7    9   12    179.974
  24    7    9   18      0.026
  24    7    9   47      0.026
   9    7   14   17      0.026
   9    7   14   51    179.974
   9    7   14   52    179.974
  24    7   14   17    179.974
  24    7   14   51      0.026
  24    7   14   52      0.026
   9    7   24   63      0.026
   9    7   24   64    179.974
   9    7   24   65    179.974
  14    7   24   63    179.974
  14    7   24   64      0.026
  14    7   24   65      0.026
  13    8   10   11      0.026
  13    8   10   20    179.974
  13    8   10   48    179.974
  25    8   10   11    179.974
  25    8   10   20      0.026
  25    8   10   48      0.026
  10    8   13   15      0.026
  10    8   13   49    179.974
  10    8   13   50    179.974
  25    8   13   15    179.974
  25    8   13   49      0.026
  25    8   13   50      0.026
  10    8   25   66      0.026
  10    8   25   67      0.026
  10    8   25   68    179.974
  13    8   25   66    179.974
  13    8   25   67    179.974
  13    8   25   68      0.026
   7    9   12   19      0.026
   7    9   12   23    179.974
  18    9   12   19    179.974
  18    9   12   23      0.026
  47    9   12   19      0.026
  47    9   12   23    179.974
   7    9   18   22      0.026
   7    9   18   57    179.974
   7    9   18   58    179.974
  12    9   18   22    179.974
  12    9   18   57      0.026
  12    9   18   58      0.026
  47    9   18   22      0.026
  47    9   18   57    179.974
  47    9   18   58    179.974
   8   10   11   16      0.026
   8   10   11   21    179.974
  20   10   11   16    179.974
  20   10   11   21      0.026
  48   10   11   16      0.026
  48   10   11   21    179.974
   8   10   20   28      0.026
   8   10   20   59    179.974
   8   10   20   60    179.974
  11   10   20   28    179.974
  11   10   20   59      0.026
  11   10   20   60      0.026
  48   10   20   28      0.026
  48   10   20   59    179.974
  48   10   20   60    179.974
  10   11   16   15      0.026
  10   11   16   26    179.974
  21   11   16   15    179.974
  21   11   16   26      0.026
  10   11   21   29    179.974
  10   11   21   61      0.026
  16   11   21   29      0.026
  16   11   21   61    179.974
   9   12   19   17      0.026
   9   12   19   27    179.974
  23   12   19   17    179.974
  23   12   19   27      0.026
   9   12   23   31    179.974
   9   12   23   62      0.026
  19   12   23   31      0.026
  19   12   23   62    179.974
   8   13   15   16      0.026
   8   13   15   53    179.974
   8   13   15   54    179.974
  49   13   15   16    179.974
  49   13   15   53      0.026
  49   13   15   54      0.026
  50   13   15   16    179.974
  50   13   15   53      0.026
  50   13   15   54      0.026
   7   14   17   19      0.026
   7   14   17   55    179.974
   7   14   17   56    179.974
  51   14   17   19    179.974
  51   14   17   55      0.026
  51   14   17   56      0.026
  52   14   17   19    179.974
  52   14   17   55      0.026
  52   14   17   56      0.026
  13   15   16   11      0.026
  13   15   16   26    179.974
  53   15   16   11    179.974
  53   15   16   26      0.026
  54   15   16   11    179.974
  54   15   16   26      0.026
  11   16   26   30      0.026
  11   16   26   69    179.974
  15   16   26   30    179.974
  15   16   26   69      0.026
  14   17   19   12      0.026
  14   17   19   27    179.974
  55   17   19   12    179.974
  55   17   19   27      0.026
  56   17   19   12    179.974
  56   17   19   27      0.026
   9   18   22   33    179.974
   9   18   22   34      0.026
  57   18   22   33      0.026
  57   18   22   34    179.974
  58   18   22   33      0.026
  58   18   22   34    179.974
  12   19   27   32      0.026
  12   19   27   70    179.974
  17   19   27   32    179.974
  17   19   27   70      0.026
  10   20   28   36      0.026
  10   20   28   37    179.974
  59   20   28   36    179.974
  59   20   28   37      0.026
  60   20   28   36    179.974
  60   20   28   37      0.026
  11   21   29    1    179.974
  11   21   29   30      0.026
  61   21   29    1      0.026
  61   21   29   30    179.974
  18   22   33   35    179.974
  18   22   33   71      0.026
  34   22   33   35      0.026
  34   22   33   71    179.974
  18   22   34   39    179.974
  18   22   34   72      0.026
  33   22   34   39      0.026
  33   22   34   72    179.974
  12   23   31    3    179.974
  12   23   31   32      0.026
  62   23   31    3      0.026
  62   23   31   32    179.974
  16   26   30    2    179.974
  16   26   30   29      0.026
  69   26   30    2      0.026
  69   26   30   29    179.974
  19   27   32    4    179.974
  19   27   32   31      0.026
  70   27   32    4      0.026
  70   27   32   31    179.974
  20   28   36   40    179.974
  20   28   36   73      0.026
  37   28   36   40      0.026
  37   28   36   73    179.974
  20   28   37   41    179.974
  20   28   37   74      0.026
  36   28   37   41      0.026
  36   28   37   74    179.974
   1   29   30    2      0.026
   1   29   30   26    179.974
  21   29   30    2    179.974
  21   29   30   26      0.026
   3   31   32    4      0.026
   3   31   32   27    179.974
  23   31   32    4    179.974
  23   31   32   27      0.026
  22   33   35    1    179.974
  22   33   35   38      0.026
  71   33   35    1      0.026
  71   33   35   38    179.974
  22   34   39   38      0.026
  22   34   39   75    179.974
  72   34   39   38    179.974
  72   34   39   75      0.026
   1   35   38    5      0.026
   1   35   38   39    179.974
  33   35   38    5    179.974
  33   35   38   39      0.026
  28   36   40   42      0.026
  28   36   40   76    179.974
  73   36   40   42    179.974
  73   36   40   76      0.026
  28   37   41   42      0.026
  28   37   41   77    179.974
  74   37   41   42    179.974
  74   37   41   77      0.026
   5   38   39   34    179.974
   5   38   39   75      0.026
  35   38   39   34      0.026
  35   38   39   75    179.974
  36   40   42    6    179.974
  36   40   42   41      0.026
  76   40   42    6      0.026
  76   40   42   41    179.974
  37   41   42    6    179.974
  37   41   42   40      0.026
  77   41   42    6      0.026
  77   41   42   40    179.974


CHIRAL ATOMS
  77   41   42   40    179.974
  77   41   42   40    179.974