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Ascomycin
Ascomycin ID: API-28823
CAS:104987-12-4
Supplier:APIchem

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SMILES:O1[C@H]2[C@@H](OC)C[C@H]([C@]1(O)C(=O)C(=O)N1[C@@H](CCCC1)C(=O)O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](/C=C(/C[C@@H](C[C@@H]2OC)C)\C)CC)C)/C(=C/[C@H]1C[C@@H](OC)[C@H](O)CC1)/C)C	ChemMol.com
FORMULA: C43H69NO12
MASS: 792.0075
EXACT MASS: 791.4819767
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.9017     0.0000 
   O   3    2.0000     0.6782     0.0000 
   O   4    1.0000     2.7426     2.6457     0.0000 
   O   5    2.2631     3.8192     3.5576     1.2765     0.0000 
   O   6    7.9968     9.7916     9.5914     7.0572     6.0391     0.0000 
   O   7    2.5978     3.8464     4.2754     2.9943     4.0001     8.1818 
   O   8    7.8551     9.7454     9.6823     7.0397     6.2987     2.0000 
   O   9    3.2590     4.8175     5.1523     3.3045     3.9948     7.2534 
   O  10    5.4020     6.8944     6.5311     4.4050     3.1443     3.6668 
   O  11    1.9163     3.8055     3.8996     1.4764     2.0000     6.4240 
   O  12    6.4431     7.1549     6.5611     5.6587     4.5825     6.7248 
   N  13    2.9050     4.7777     4.8963     2.4386     2.6457     5.8320 
   C  14    1.0000     1.9859     1.7320     1.0000     1.8431     7.8629 
   C  15    1.0181     2.3040     2.6543     1.7516     2.9935     8.2637 
   C  16    1.0181     1.0000     0.9819     1.7516     2.8267     8.7925 
   C  17    1.0271     1.2988     1.7322     2.0271     3.2849     8.9756 
   C  18    1.0000     2.8626     2.9999     1.0000     2.0867     7.2751 
   C  19    1.7320     1.5380     1.0000     2.0000     2.6766     8.7091 
   C  20    2.6458     2.3860     1.7321     2.6458     2.9051     8.7593 
   C  21    3.5722     2.8863     2.2129     3.6439     3.8508     9.5586 
   C  22    1.9016     2.4541     2.9934     2.7426     3.9928     9.1250 
   C  23    5.3512     7.1534     6.9771     4.4147     3.4509     2.6457 
   C  24    1.7321     3.2966     3.6055     2.0000     3.0132     7.6191 
   C  25    6.3072     8.0760     7.8629     5.3512     4.3084     1.7320 
   C  26    5.2451     7.1218     7.0396     4.4006     3.6756     3.0000 
   C  27    7.0572     8.8782     8.7091     6.1366     5.1785     1.0000 
   C  28    6.9771     8.8528     8.7593     6.1265     5.3309     1.7321 
   C  29    6.1265     8.0201     7.9737     5.3281     4.6653     2.6458 
   C  30    2.6766     4.5694     4.5496     1.9162     1.7320     5.4419 
   C  31    4.0089     3.7165     3.0402     3.8284     3.6955     9.0210 
   C  32    2.4385     4.1747     4.4137     2.3354     3.0000     6.8314 
   C  33    3.2579     4.7942     4.4888     2.2631     1.0000     5.1785 
   C  34    3.5576     5.4109     5.3095     2.6766     2.0000     4.4677 
   C  35    3.8996     5.7596     5.8942     3.4226     3.4641     5.3626 
   C  36    3.9165     5.1997     4.7827     2.9744     1.7321     5.3309 
   C  37    4.6489     6.3695     6.1366     3.6697     2.5794     3.4641 
   C  38    4.4072     6.2947     6.2416     3.5960     2.9999     3.8348 
   C  39    4.5496     6.4476     6.4987     3.8996     3.6055     4.3708 
   C  40    3.6490     5.3838     5.1758     2.6718     1.6383     4.4170 
   C  41    4.1118     2.9552     2.3620     4.3768     4.7528    10.5452 
   C  42    4.8818     6.1996     5.7764     3.9165     2.6458     4.6653 
   C  43    1.8431     3.6789     3.5960     0.9510     1.0000     6.1538 
   C  44    3.9165     4.1017     3.4604     3.4918     3.0513     8.0598 
   C  45    2.3008     1.0001     1.6738     3.2774     4.4810    10.2935 
   C  46    5.6174     6.7443     6.2522     4.6972     3.4640     5.1349 
   C  47    3.0000     1.3718     1.0001     3.6056     4.4073    10.4411 
   C  48    4.6973     5.7523     5.2535     3.8173     2.6458     5.6586 
   C  49    4.7219     5.4538     4.8818     3.9755     3.0000     6.6539 
   C  50    3.2406     5.1172     5.0545     2.4090     1.9178     4.8339 
   C  51    4.6972     5.0715     4.4424     4.1213     3.3990     7.6411 
   C  52    5.5488     6.4142     5.8587     4.7219     3.6056     6.1336 
   C  53    3.0347     3.5705     3.0030     2.5147     2.0773     7.4642 
   C  54    3.8882     4.8703     4.3690     3.0645     2.0128     6.1762 
   C  55    8.7734    10.6055    10.4411     7.8630     6.9084     1.0001 
   C  56    2.9898     3.8705     3.3732     2.2793     1.5488     6.8054 
   H  57    1.7860     2.6921     2.2825     1.3086     1.4269     7.4155 
   H  58    1.5407     2.9106     3.2743     2.0441     3.1819     8.0482 
   H  59    1.5407     1.0823     0.6459     2.0441     2.9121     8.9474 
   H  60    1.5536     0.8294     1.4241     2.5331     3.7497     9.5475 
   H  61    1.5536     1.6269     2.1893     2.5331     3.8081     9.3303 
   H  62    1.2347     1.1432     0.8743     1.7732     2.7163     8.7355 
   H  63    2.3548     2.5666     1.9850     2.1606     2.2928     8.1472 
   H  64    3.0874     3.0041     2.3521     2.9083     2.8962     8.5275 
   H  65    3.1964     2.2988     1.6362     3.4233     3.8345     9.7127 
   H  66    1.7900     1.8857     2.4705     2.7464     4.0227     9.4402 
   H  67    2.4941     2.7332     3.3396     3.3598     4.6127     9.6725 
   H  68    2.1903     3.0428     3.5479     2.8757     4.0586     8.8421 
   H  69    5.5078     7.2426     7.0101     4.5354     3.4525     2.6008 
   H  70    6.8205     8.5518     8.3063     5.8488     4.7504     1.4155 
   H  71    6.0645     7.7722     7.5161     5.0840     3.9630     2.1829 
   H  72    4.6373     6.5080     6.4202     3.7826     3.0685     3.4978 
   H  73    5.0596     6.9574     6.9336     4.2899     3.7352     3.4978 
   H  74    7.5513     9.3947     9.2492     6.6525     5.7393     0.8743 
   H  75    7.5230     9.3856     9.2672     6.6490     5.7921     1.2347 
   H  76    5.7848     7.6863     7.6862     5.0481     4.5199     3.2657 
   H  77    6.5731     8.4737     8.4605     5.8176     5.2240     2.8114 
   H  78    2.7664     4.5603     4.4145     1.8195     1.0828     5.2391 
   H  79    4.5679     4.3365     3.6600     4.3098     4.0298     9.0435 
   H  80    4.4510     3.9160     3.2410     4.3609     4.3004     9.6215 
   H  81    2.8997     4.5816     4.3579     1.9046     0.8204     5.2335 
   H  82    4.0257     5.8309     5.6720     3.0901     2.1943     3.9718 
   H  83    3.2503     5.0372     4.8753     2.2994     1.4331     4.7578 
   H  84    1.6200     3.3088     3.1407     0.6200     0.6845     6.4836 
   H  85    3.7849     5.5784     5.7817     3.4638     3.7220     5.9676 
   H  86    4.4684     6.3043     6.4677     4.0323     4.0760     5.3620 
   H  87    3.5226     4.6674     4.2185     2.6439     1.5201     5.9342 
   H  88    4.9847     6.6179     6.3280     3.9880     2.7991     3.4115 
   H  89    5.0217     6.9119     6.8616     4.2160     3.5888     3.3553 
   H  90    4.6385     6.4898     6.3734     3.7515     2.9560     3.4135 
   H  91    4.9271     6.8069     6.9073     4.3588     4.1712     4.6017 
   H  92    5.1203     7.0216     7.0464     4.4227     4.0023     3.8353 
   H  93    4.6117     3.5605     2.9496     4.7851     5.0260    10.6595 
   H  94    4.5257     3.1603     2.6469     4.8791     5.3296    11.1580 
   H  95    3.6489     2.3576     1.7963     4.0230     4.5482    10.4664 
   H  96    4.5215     5.9720     5.6037     3.5321     2.2585     4.4114 
   H  97    2.8281     1.1767     1.7496     3.7730     4.9289    10.8212 
   H  98    2.7088     1.6201     2.2930     3.7069     4.9487    10.6401 
   H  99    1.8323     1.1767     1.8197     2.8311     4.0784     9.7767 
   H 100    5.9433     7.1841     6.7222     4.9881     3.7220     4.5709 
   H 101    6.2068     7.2703     6.7549     5.2993     4.0761     5.3093 
   H 102    3.0634     1.7509     1.1767     3.5087     4.1504    10.1421 
   H 103    3.6200     1.9410     1.6200     4.2100     4.9623    10.9807 
   H 104    3.0635     1.2112     1.1767     3.8025     4.7321    10.7677 
   H 105    5.0757     6.2537     5.7832     4.1469     2.9083     5.0985 
   H 106    5.2190     6.1519     5.6154     4.3733     3.2380     5.9378 
   H 107    4.3743     5.2762     4.7457     3.5659     2.5121     6.2302 
   H 108    4.7221     5.6578     5.1291     3.8880     2.7819     6.0342 
   H 109    2.6360     4.5027     4.4345     1.7890     1.4278     5.3903 
   H 110    3.1751     5.0767     5.0967     2.4860     2.3046     5.1520 
   H 111    3.8500     5.7328     5.6745     3.0290     2.4669     4.2950 
   H 112    5.2643     5.5106     4.8612     4.7238     4.0188     8.0425 
   H 113    7.9139     9.8142     9.7936     7.1487     6.5031     2.6200 
   H 114    2.7536     3.0227     2.4253     2.4345     2.3249     7.9883 
   H 115    2.5324     3.3505     2.8617     1.9208     1.4907     7.1404 
   H 116    3.4065     4.1386     3.5949     2.7367     1.9984     6.9558 
   H 117    3.5922     4.7903     4.3549     2.6890     1.5170     5.7584 
   H 118    4.3648     5.4535     4.9695     3.4804     2.3107     5.6764 
   H 119    8.4152    10.2723    10.1420     7.5329     6.6448     1.1767 
   H 120    9.2764    11.1253    10.9807     8.3836     7.4638     1.6200 
   H 121    9.1595    10.9635    10.7676     8.2266     7.2157     1.1766 
   H 122    6.0190     7.4892     7.1099     5.0229     3.7590     3.4346 
   H 123    3.3433     3.9339     3.3653     2.7559     2.1589     7.2757 
   H 124    2.4724     3.2507     2.7573     1.8969     1.5423     7.2375 
   H 125    2.7331     3.9058     3.4928     1.8878     0.9517     6.3609 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.3979     0.0000 
   O   9    1.1963     6.3121     0.0000 
   O  10    6.6627     4.8250     6.2018     0.0000 
   O  11    2.1413     6.0391     1.9965     4.5297     0.0000 
   O  12    8.5756     8.1502     8.5261     3.3671     6.5574     0.0000 
   N  13    2.3637     5.2169     1.6706     4.5330     0.9999     6.9999 
   C  14    3.5681     7.9737     4.1088     4.9134     2.4387     5.5487 
   C  15    1.6503     7.8721     2.5162     6.0364     1.8543     7.3843 
   C  16    3.4046     8.7790     4.2081     5.9260     2.9240     6.4339 
   C  17    2.5599     8.7327     3.5209     6.4270     2.6994     7.3037 
   C  18    1.9958     6.9771     2.3788     5.0443     0.9511     6.6140 
   C  19    4.3008     8.9220     4.9845     5.5568     3.4226     5.6174 
   C  20    5.2422     9.1912     5.8401     5.3700     4.1219     4.8817 
   C  21    6.1485    10.0970     6.8050     6.0547     5.1193     5.0080 
   C  22    1.5487     8.5944     2.7028     7.0271     2.7087     8.3397 
   C  23    5.7409     3.0000     4.9662     2.1032     3.8348     5.4462 
   C  24    1.0000     7.0572     1.5482     5.7867     1.2765     7.5810 
   C  25    6.7321     2.6458     5.9252     2.1889     4.8331     5.5058 
   C  26    5.1819     2.6458     4.2753     3.0562     3.5081     6.3452 
   C  27    7.1818     1.7321     6.2584     3.1744     5.4419     6.4474 
   C  28    6.7433     1.0000     5.7256     3.8723     5.2169     7.2230 
   C  29    5.7540     1.7320     4.7263     3.8245     4.3084     7.1776 
   C  30    3.0488     5.1786     2.6033     3.6377     1.0000     5.9999 
   C  31    6.6029     9.7360     7.1146     5.4190     5.2786     4.0398 
   C  32    1.3701     6.1539     1.0000     5.3698     0.9999     7.5498 
   C  33    4.7656     5.6586     4.5552     2.1450     2.6458     3.9999 
   C  34    4.0006     4.3777     3.4012     2.8191     2.0000     5.5677 
   C  35    2.9307     4.4677     1.8962     4.7518     2.0000     7.5498 
   C  36    5.6938     6.1337     5.5441     1.8126     3.6056     2.9999 
   C  37    5.4499     4.0000     4.8583     1.4621     3.3839     4.6266 
   C  38    4.3597     3.4509     3.5175     3.1587     2.6457     6.2449 
   C  39    3.9114     3.5081     2.8960     4.1586     2.6457     7.2111 
   C  40    4.5915     4.7055     4.1378     2.0793     2.4724     4.7055 
   C  41    6.5895    11.0355     7.3690     7.0544     5.8282     5.8799 
   C  42    6.4907     5.7419     6.2071     1.0000     4.3590     2.6457 
   C  43    3.0485     6.0887     2.9954     3.7686     1.0001     5.5677 
   C  44    6.4339     8.8528     6.7852     4.4357     4.8495     3.2004 
   C  45    3.5093    10.0651     4.6150     7.6157     4.0282     8.1071 
   C  46    7.4051     6.4475     7.1772     1.6383     5.2915     1.7320 
   C  47    5.2005    10.6194     6.1245     7.2383     4.8964     6.8421 
   C  48    6.6428     6.7249     6.5363     1.9924     4.5827     1.9999 
   C  49    6.9372     7.7122     6.9941     2.9898     5.0001     1.7320 
   C  50    3.5943     4.6334     3.0195     3.1843     1.6052     5.8029 
   C  51    7.1135     8.6385     7.3323     3.9743     5.3468     2.2128 
   C  52    7.6049     7.4044     7.5305     2.5795     5.5678     0.9999 
   C  53    5.4862     8.0888     5.7945     3.9622     3.8506     3.5915 
   C  54    5.9845     7.0273     6.0017     2.5652     4.0107     2.5977 
   C  55    8.7292     1.7320     7.7248     4.6617     7.1079     7.7123 
   C  56    5.2696     7.4240     5.4490     3.3445     3.4639     3.4566 
   H  57    4.2362     7.7252     4.6131     4.2490     2.7424     4.6991 
   H  58    1.0585     7.5213     1.9077     6.0836     1.6487     7.6963 
   H  59    4.0181     9.0641     4.7870     5.8967     3.3732     6.0811 
   H  60    3.0578     9.3428     4.0834     6.8904     3.3151     7.5296 
   H  61    2.3062     8.9679     3.3914     6.9339     2.9439     7.9162 
   H  62    3.7326     8.8081     4.4841     5.7574     3.0738     6.1114 
   H  63    4.9340     8.5726     5.4317     4.7945     3.6285     4.5886 
   H  64    5.6773     9.0895     6.1864     5.0348     4.3688     4.2907 
   H  65    5.7233    10.1305     6.4548     6.3010     4.8777     5.5246 
   H  66    2.1580     9.0163     3.2877     7.1319     3.0258     8.1893 
   H  67    1.7893     9.0687     2.9855     7.6426     3.2800     8.9371 
   H  68    0.9533     8.1976     2.1376     6.9760     2.5074     8.5327 
   H  69    6.1440     3.3533     5.4430     1.5424     4.1469     4.9084 
   H  70    7.3376     2.8113     6.5430     2.2564     5.4095     5.4180 
   H  71    6.7284     3.2657     6.0114     1.5778     4.7331     4.8860 
   H  72    4.7201     3.2657     3.8970     2.8553     2.9400     6.0214 
   H  73    4.7274     2.8114     3.7572     3.5844     3.2277     6.8055 
   H  74    7.5141     1.2347     6.5337     3.7893     5.8734     7.0394 
   H  75    7.3581     0.8743     6.3453     4.0283     5.7953     7.3199 
   H  76    5.2210     2.1829     4.1596     4.1225     3.9149     7.4261 
   H  77    5.9855     1.4156     4.8966     4.4269     4.7103     7.7864 
   H  78    3.7442     5.2963     3.4261     2.9303     1.6039     5.1499 
   H  79    7.1513     9.8788     7.6122     5.3949     5.7308     3.6381 
   H  80    7.0479    10.3549     7.6194     6.0036     5.8259     4.3929 
   H  81    4.1842     5.4884     3.9374     2.5713     2.0500     4.6179 
   H  82    4.6189     4.1083     4.0104     2.2491     2.5913     5.1817 
   H  83    4.1068     4.8723     3.6754     2.5605     1.9884     5.0467 
   H  84    3.3683     6.5598     3.4799     3.7876     1.5029     5.2096 
   H  85    2.4346     4.9915     1.3225     5.3045     1.9883     7.9886 
   H  86    3.2243     4.2491     2.0794     5.1613     2.5912     8.0745 
   H  87    5.5137     6.6647     5.4947     2.4309     3.5087     3.0633 
   H  88    5.9850     4.2522     5.4439     0.8481     3.8826     4.1116 
   H  89    4.8337     2.8338     3.9052     3.3095     3.2325     6.5415 
   H  90    4.8672     3.3445     4.0883     2.5790     3.0114     5.7556 
   H  91    3.9574     3.4711     2.8431     4.7425     3.0113     7.8278 
   H  92    4.5228     2.8884     3.4818     4.0857     3.2325     7.2795 
   H  93    7.1325    11.2555     7.8692     7.0979     6.2546     5.6272 
   H  94    6.9216    11.6225     7.7629     7.6741     6.3074     6.4391 
   H  95    6.0614    10.8466     6.8882     7.0652     5.4393     6.1847 
   H  96    5.9653     5.3098     5.6287     0.9276     3.8250     3.2505 
   H  97    4.1175    10.6449     5.2324     8.0374     4.6160     8.3064 
   H  98    3.4327    10.3072     4.5955     8.0927     4.2793     8.7028 
   H  99    2.9062     9.4904     3.9985     7.2226     3.4517     7.9512 
   H 100    7.5610     5.9721     7.2363     1.2775     5.4243     2.1828 
   H 101    8.0247     6.7619     7.7930     2.0576     5.9114     1.4156 
   H 102    5.4451    10.4290     6.2870     6.8379     4.8912     6.2647 
   H 103    5.7866    11.2057     6.7313     7.7093     5.5150     7.0820 
   H 104    5.0210    10.8420     6.0218     7.6680     4.9795     7.4265 
   H 105    6.8494     6.2608     6.6360     1.4543     4.7391     2.0938 
   H 106    7.2381     7.1373     7.1525     2.3233     5.1928     1.3799 
   H 107    6.4892     7.2124     6.4945     2.5676     4.5068     2.0938 
   H 108    6.7780     7.1076     6.7333     2.3699     4.7584     1.8010 
   H 109    3.2864     5.2524     2.9121     3.3773     1.1696     5.6678 
   H 110    3.1007     4.7120     2.4289     3.7912     1.3295     6.4023 
   H 111    3.9756     4.0148     3.2439     3.1052     2.1340     5.9995 
   H 112    7.7119     9.1278     7.9486     4.3892     5.9651     2.0934 
   H 113    7.2503     0.6200     6.1244     5.2871     6.0504     8.6385 
   H 114    5.3040     8.5194     5.7362     4.5428     3.8689     4.1372 
   H 115    4.9091     7.6426     5.1820     3.7733     3.2316     3.9433 
   H 116    5.7300     7.6842     5.9173     3.3956     3.9312     3.0741 
   H 117    5.5171     6.4959     5.4600     2.2637     3.4836     3.0744 
   H 118    6.3092     6.6487     6.2177     2.0225     4.2567     2.3094 
   H 119    8.2355     1.1120     7.2030     4.6471     6.6935     7.8279 
   H 120    9.1073     1.8397     8.0656     5.2794     7.5674     8.3259 
   H 121    9.2381     2.3520     8.2600     4.7576     7.5505     7.6453 
   H 122    7.2613     4.8193     6.7660     0.6200     5.1339     3.3424 
   H 123    5.7457     7.9816     5.9975     3.7193     4.0284     3.2306 
   H 124    4.8771     7.7250     5.1742     3.8789     3.2355     4.0221 
   H 125    4.8263     6.8772     4.9175     3.0508     2.9219     3.7721 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    3.4225     0.0000 
   C  15    2.6835     2.0181     0.0000 
   C  16    3.9183     1.0159     1.7556     0.0000 
   C  17    3.6168     1.7556     1.0159     1.0159     0.0000 
   C  18    1.9162     1.7320     1.0159     2.0181     1.7556     0.0000 
   C  19    4.4137     1.0000     2.6603     0.9979     2.0136     2.6457 
   C  20    5.0751     1.7321     3.6213     1.9978     3.0137     3.4641 
   C  21    6.0750     2.7104     4.5058     2.7908     3.7829     4.4376 
   C  22    3.3811     2.8625     1.0000     2.3039     1.2987     1.9859 
   C  23    3.3838     5.2451     5.6494     6.1559     6.3333     4.6489 
   C  24    1.8430     2.6458     0.9979     2.6604     2.0137     1.0001 
   C  25    4.3708     6.1366     6.6403     7.0762     7.3015     5.6355 
   C  26    2.8376     5.3280     5.3624     6.1462     6.1612     4.4147 
   C  27    4.8331     6.9771     7.2877     7.8823     8.0225     6.3072 
   C  28    4.4678     7.0397     7.0676     7.8748     7.8874     6.1366 
   C  29    3.5082     6.2778     6.1461     7.0594     7.0007     5.2452 
   C  30    1.0000     2.9050     2.8218     3.6157     3.5824     1.8431 
   C  31    6.1680     3.0402     5.0064     3.4120     4.4278     4.7418 
   C  32    1.0001     3.1971     1.9175     3.4393     2.9213     1.4763 
   C  33    2.9999     2.8088     3.9351     3.8098     4.2822     2.9743 
   C  34    1.7320     3.5960     3.8061     4.4269     4.5144     2.8088 
   C  35    1.0001     4.4138     3.6006     4.9150     4.5690     2.9051 
   C  36    4.0000     3.2580     4.7166     4.2702     4.9081     3.8173 
   C  37    3.1930     4.4147     5.0890     5.3699     5.6623     4.0731 
   C  38    2.0000     4.5496     4.4999     5.3292     5.3079     3.5576 
   C  39    1.7321     4.8963     4.4146     5.5390     5.3313     3.5961 
   C  40    2.4785     3.4461     4.1096     4.3838     4.6627     3.0948 
   C  41    6.8116     3.3901     4.9430     3.1881     4.0839     5.0567 
   C  42    4.5826     4.2552     5.6365     5.2687     5.8853     4.6973 
   C  43    1.7320     1.9162     2.2803     2.6963     2.8353     1.2765 
   C  44    5.6539     2.9173     4.9343     3.5610     4.5445     4.4744 
   C  45    4.9233     2.7377     2.2521     1.7321     1.3343     3.0886 
   C  46    5.5677     4.8817     6.4444     5.8718     6.5869     5.5487 
   C  47    5.8942     2.6458     3.6126     1.9819     2.6408     4.0000 
   C  48    5.0000     3.9165     5.5684     4.8944     5.6429     4.7219 
   C  49    5.5677     3.8173     5.6784     4.7065     5.5720     4.9527 
   C  50    1.3493     3.3655     3.4302     4.1458     4.1724     2.4449 
   C  51    6.0431     3.7177     5.7029     4.4662     5.4186     5.1213 
   C  52    6.0000     4.6973     6.4628     5.6281     6.4493     5.6588 
   C  53    4.6571     2.0563     4.0426     2.8560     3.7755     3.5078 
   C  54    4.5681     3.0620     4.8009     4.0249     4.8044     4.0166 
   C  55    6.4240     8.7091     8.9614     9.6108     9.7268     7.9969 
   C  56    4.1887     2.1011     3.9520     3.0377     3.8557     3.2741 
   H  57    3.6438     0.8500     2.7862     1.8014     2.6056     2.2759 
   H  58    2.3047     2.5203     0.6200     2.3678     1.6132     1.0954 
   H  59    4.3730     1.0954     2.3678     0.6200     1.6132     2.5203 
   H  60    4.2367     2.0552     1.6131     1.0958     0.6199     2.3678 
   H  61    3.7741     2.3678     1.0958     1.6131     0.6199     2.0552 
   H  62    4.0737     0.8743     2.0831     0.3782     1.3937     2.2146 
   H  63    4.5535     1.3660     3.3677     1.9385     2.9202     3.0573 
   H  64    5.2776     2.1115     4.0919     2.5560     3.5661     3.8121 
   H  65    5.8590     2.4390     4.0730     2.3240     3.2798     4.1215 
   H  66    3.8043     2.6443     1.1765     1.9112     0.9110     2.1804 
   H  67    3.8806     3.4285     1.6200     2.7737     1.7600     2.5988 
   H  68    3.0264     3.1883     1.1766     2.7808     1.8201     1.9754 
   H  69    3.8160     5.2889     5.9058     6.2428     6.5153     4.8922 
   H  70    4.9792     6.5914     7.1976     7.5525     7.8260     6.1872 
   H  71    4.3945     5.8056     6.4846     6.7739     7.0772     5.4700 
   H  72    2.3567     4.7080     4.7914     5.5298     5.5657     3.8271 
   H  73    2.4389     5.2575     5.0650     6.0061     5.9222     4.1668 
   H  74    5.1963     7.5179     7.7270     8.4031     8.4980     6.7646 
   H  75    5.0706     7.5400     7.6489     8.4004     8.4498     6.7047 
   H  76    3.0475     6.0242     5.7211     6.7480     6.6139     4.8639 
   H  77    3.8428     6.7847     6.5180     7.5292     7.4096     5.6584 
   H  78    1.8500     2.6885     3.1909     3.5649     3.7676     2.1761 
   H  79    6.5836     3.5832     5.5750     4.0148     5.0300     5.2536 
   H  80    6.7350     3.5162     5.4247     3.7576     4.7655     5.2408 
   H  81    2.3829     2.6304     3.4671     3.5823     3.9244     2.4733 
   H  82    2.3451     3.9410     4.3600     4.8349     5.0126     3.3501 
   H  83    2.0295     3.1447     3.6544     4.0400     4.2504     2.6386 
   H  84    2.3250     1.4158     2.3092     2.3092     2.6471     1.4158 
   H  85    1.0813     4.4215     3.3331     4.8007     4.3356     2.7881 
   H  86    1.5967     5.0191     4.0943     5.4863     5.0850     3.4691 
   H  87    4.0477     2.7720     4.3939     3.7691     4.4784     3.5658 
   H  88    3.7740     4.6370     5.5115     5.6256     6.0095     4.4998 
   H  89    2.5068     5.1679     5.0826     5.9484     5.9113     4.1575 
   H  90    2.5068     4.6503     4.8509     5.5030     5.5894     3.8683 
   H  91    2.0295     5.3588     4.6779     5.9346     5.6372     3.9446 
   H  92    2.3451     5.4108     5.0235     6.0969     5.9277     4.1834 
   H  93    7.2228     3.8228     5.4824     3.7285     4.6557     5.5273 
   H  94    7.2998     3.8817     5.2914     3.5554     4.3761     5.4972 
   H  95    6.4339     3.0233     4.4248     2.6822     3.5283     4.6215 
   H  96    3.9898     3.9943     5.2083     5.0087     5.5417     4.2386 
   H  97    5.5265     3.1252     2.8651     2.1115     1.9168     3.6697 
   H  98    5.1107     3.2713     2.4351     2.2901     1.6860     3.3731 
   H  99    4.3248     2.4479     1.6444     1.5200     0.8096     2.5260 
   H 100    5.5908     5.2738     6.7148     6.2797     6.9376     5.7784 
   H 101    6.1773     5.4438     7.0490     6.4216     7.1646     6.1622 
   H 102    5.8898     2.5121     3.8122     2.0790     2.9088     4.0478 
   H 103    6.5131     3.2380     4.2163     2.6019     3.2313     4.6200 
   H 104    5.9634     2.9084     3.5124     2.0744     2.5011     4.0478 
   H 105    5.0383     4.3633     5.8920     5.3621     6.0534     4.9922 
   H 106    5.6199     4.3901     6.1191     5.3391     6.1361     5.3000 
   H 107    5.0383     3.5227     5.2979     4.4640     5.2734     4.5211 
   H 108    5.2349     3.8886     5.6299     4.8387     5.6352     4.8263 
   H 109    1.3330     2.7493     2.9022     3.5278     3.5889     1.8948 
   H 110    0.7664     3.4825     3.1782     4.1461     4.0212     2.2658 
   H 111    1.6226     3.9829     3.9846     4.7643     4.7650     3.0222 
   H 112    6.6625     4.2747     6.2761     4.9710     5.9448     5.7232 
   H 113    5.1704     8.1084     7.8508     8.8669     8.7493     6.9992 
   H 114    4.7523     1.7540     3.7715     2.3987     3.3712     3.3812 
   H 115    4.0400     1.6056     3.5191     2.5212     3.3604     2.9197 
   H 116    4.6434     2.4797     4.3852     3.3657     4.2323     3.7342 
   H 117    3.9839     2.8743     4.4406     3.8788     4.5620     3.5879 
   H 118    4.6972     3.5967     5.2317     4.5818     5.3159     4.3850 
   H 119    5.9622     8.4123     8.5471     9.2845     9.3462     7.6022 
   H 120    6.8389     9.2492     9.4214    10.1345    10.2140     8.4728 
   H 121    6.9106     9.0387     9.3983     9.9650    10.1310     8.4186 
   H 122    5.0953     5.5127     6.6561     6.5272     7.0433     5.6628 
   H 123    4.7875     2.3810     4.3419     3.2098     4.1157     3.7554 
   H 124    4.0608     1.5308     3.4664     2.4308     3.2829     2.8927 
   H 125    3.5971     1.9822     3.6267     2.9867     3.6829     2.8468 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    1.8478     1.0000     0.0000 
   C  22    3.2964     4.2947     5.0817     0.0000 
   C  23    6.1265     6.2778     7.1475     6.5431     0.0000 
   C  24    3.4641     4.3590     5.3016     1.5381     5.0731     0.0000 
   C  25    6.9771     7.0397     7.8581     7.5408     1.0000     6.0731 
   C  26    6.2777     6.5793     7.5085     6.1734     1.0000     4.6489 
   C  27    7.8551     7.9737     8.8150     8.1372     1.7320     6.6261 
   C  28    7.9737     8.2132     9.1102     7.8430     2.0000     6.3072 
   C  29    7.2411     7.5704     8.5048     6.8892     1.7321     5.3512 
   C  30    3.8995     4.4138     5.4052     3.7061     2.8376     2.2632 
   C  31    2.4142     1.4142     1.0000     5.7075     6.7438     5.6845 
   C  32    4.1217     4.9259     5.9072     2.4563     4.3709     0.9509 
   C  33    3.5576     3.5961     4.4540     4.9336     2.6935     3.8173 
   C  34    4.5496     4.8963     5.8503     4.7046     1.8435     3.2580 
   C  35    5.4082     6.0436     7.0431     4.1865     3.1930     2.6766 
   C  36    3.7923     3.5576     4.2601     5.7135     3.1395     4.7220 
   C  37    5.2451     5.3281     6.1751     6.0384     1.0000     4.6598 
   C  38    5.5196     5.8942     6.8502     5.3130     1.4640     3.7923 
   C  39    5.8942     6.4045     7.3902     5.0917     2.3541     3.5576 
   C  40    4.3142     4.4915     5.3919     5.0724     1.8126     3.7440 
   C  41    2.4143     1.8478     1.0001     5.3554     8.1070     5.8297 
   C  42    4.7827     4.4888     5.1146     6.6364     2.8641     5.5489 
   C  43    2.9050     3.4226     4.4179     3.2619     3.5081     2.0867 
   C  44    2.6131     1.7320     1.8477     5.7561     5.8530     5.4635 
   C  45    2.4998     3.3840     3.8627     1.9739     7.6486     3.2153 
   C  46    5.2534     4.7826     5.2410     7.4393     3.7154     6.4431 
   C  47    1.7321     2.0000     1.9912     3.8254     7.8551     4.5826 
   C  48    4.2552     3.7923     4.2965     6.5534     3.8024     5.6588 
   C  49    3.9165     3.2579     3.5722     6.6221     4.7658     5.9376 
   C  50    4.3417     4.7620     5.7354     4.3135     2.2297     2.8552 
   C  51    3.5576     2.7228     2.7979     6.5802     5.6624     6.1214 
   C  52    4.8818     4.2552     4.5575     7.4330     4.5891     6.6142 
   C  53    2.0330     1.4670     2.1010     4.9184     5.1064     4.5040 
   C  54    3.3706     2.9358     3.5145     5.7701     4.0337     4.9875 
   C  55    9.5849     9.6824    10.5035     9.7784     3.4641     8.2506 
   C  56    2.3736     2.0272     2.7535     4.8902     4.4392     4.2714 
   H  57    1.3162     1.5051     2.4861     3.6827     4.8621     3.2630 
   H  58    3.2443     4.1838     5.0921     1.0824     5.4794     0.4708 
   H  59    0.4708     1.4310     2.1741     2.9105     6.3368     3.2444 
   H  60    2.0078     2.9735     3.6130     1.6268     6.9024     2.6070 
   H  61    2.6069     3.6041     4.3293     0.8293     6.7025     2.0078 
   H  62    0.6200     1.6200     2.4322     2.6782     6.1135     2.9436 
   H  63    1.0313     0.6200     1.5678     4.1458     5.6581     4.0033 
   H  64    1.5679     0.6200     1.0312     4.8268     6.1279     4.7546 
   H  65    1.4760     0.9539     0.6200     4.5744     7.2283     4.9251 
   H  66    2.9055     3.9027     4.6233     0.6199     6.8246     1.9915 
   H  67    3.7710     4.7703     5.5002     0.6201     7.1115     2.0542 
   H  68    3.7497     4.7359     5.5715     0.6200     6.3102     1.2386 
   H  69    6.1135     6.1654     6.9865     6.8361     0.6200     5.4127 
   H  70    7.3949     7.3899     8.1668     8.1127     1.5967     6.6600 
   H  71    6.6001     6.5946     7.3788     7.4193     1.0812     5.9995 
   H  72    5.6588     5.9736     6.9107     5.6304     1.0813     4.1214 
   H  73    6.2353     6.6273     7.5852     5.8173     1.5968     4.2802 
   H  74    8.4131     8.5603     9.4128     8.5449     2.2901     7.0188 
   H  75    8.4554     8.6459     9.5190     8.4397     2.3716     6.9062 
   H  76    7.0069     7.4111     8.3698     6.4170     2.0295     4.8817 
   H  77    7.7601     8.1269     9.0721     7.2074     2.3452     5.6737 
   H  78    3.6256     3.9649     4.9248     4.1551     2.5953     2.8567 
   H  79    3.0174     2.0194     1.5678     6.3024     6.8788     6.2151 
   H  80    2.7766     1.8058     1.0312     6.0608     7.3616     6.1575 
   H  81    3.4943     3.7041     4.6286     4.4559     2.6322     3.2569 
   H  82    4.8491     5.0833     5.9987     5.2816     1.3263     3.8598 
   H  83    4.0609     4.3378     5.2758     4.6072     2.1162     3.2615 
   H  84    2.3715     2.8292     3.8214     3.3087     3.8501     2.3716 
   H  85    5.3946     6.1096     7.1075     3.7989     3.8084     2.3554 
   H  86    6.0103     6.6595     7.6593     4.5936     3.4328     3.1320 
   H  87    3.2213     2.9415     3.6425     5.3772     3.6647     4.5211 
   H  88    5.3945     5.3625     6.1472     6.4823     1.3448     5.1569 
   H  89    6.1351     6.4908     7.4385     5.8671     1.3269     4.3352 
   H  90    5.5837     5.8556     6.7785     5.7164     0.8799     4.2254 
   H  91    6.3587     6.9191     7.9118     5.2622     2.8518     3.7575 
   H  92    6.4027     6.8596     7.8335     5.7110     2.1041     4.1762 
   H  93    2.8861     2.1622     1.1766     5.9379     8.2926     6.3408 
   H  94    2.8862     2.4322     1.6200     5.6086     8.7064     6.2156 
   H  95    2.0240     1.7094     1.1767     4.7822     7.9654     5.3416 
   H  96    4.6296     4.4658     5.1868     6.2060     2.3582     5.0454 
   H  97    2.7015     3.4738     3.7959     2.5743     8.1756     3.8339 
   H  98    3.1083     4.0032     4.4733     1.8928     8.0031     3.3188 
   H  99    2.4431     3.4065     4.0250     1.3909     7.1366     2.5973 
   H 100    5.7224     5.3138     5.8179     7.7145     3.3757     6.6258 
   H 101    5.7608     5.2246     5.6007     8.0418     4.1607     7.0614 
   H 102    1.5201     1.4956     1.3713     4.1640     7.5958     4.7391 
   H 103    2.2901     2.3716     2.0956     4.3766     8.4131     5.1928 
   H 104    2.1115     2.5559     2.6112     3.5633     8.1535     4.5068 
   H 105    4.7832     4.3766     4.9101     6.8880     3.4137     5.8862 
   H 106    4.6282     4.0565     4.4336     7.0950     4.2796     6.2495 
   H 107    3.7554     3.2215     3.6850     6.2624     4.2463     5.4924 
   H 108    4.1384     3.5986     4.0336     6.6022     4.1790     5.7853 
   H 109    3.7306     4.1866     5.1701     3.8277     2.7559     2.4454 
   H 110    4.4805     5.0122     6.0043     3.9828     2.6416     2.4672 
   H 111    4.9550     5.3473     6.3108     4.8300     1.7655     3.3306 
   H 112    4.0289     3.1291     3.0219     7.1334     6.1745     6.7228 
   H 113    9.0768     9.4078    10.3370     8.5189     3.3533     6.9908 
   H 114    1.4920     0.8485     1.5835     4.5800     5.5642     4.3519 
   H 115    1.8618     1.6221     2.4573     4.4330     4.6911     3.9192 
   H 116    2.6093     2.0865     2.6627     5.3078     4.6859     4.7329 
   H 117    3.3604     3.1065     3.8165     5.4296     3.4959     4.5294 
   H 118    3.9697     3.5558     4.1169     6.2174     3.6886     5.3239 
   H 119    9.3161     9.4731    10.3265     9.3348     3.1995     7.8002 
   H 120   10.1395    10.2619    11.0941    10.2116     4.0130     8.6771 
   H 121    9.8854     9.9259    10.7134    10.2401     3.8121     8.7218 
   H 122    6.1279     5.8918     6.5302     7.6462     2.3752     6.3957 
   H 123    2.3965     1.7985     2.3403     5.2369     4.9859     4.7552 
   H 124    1.7573     1.5227     2.3724     4.3707     4.7793     3.8908 
   H 125    2.5088     2.3986     3.2334     4.6012     3.9145     3.8270 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.0000     2.0000     0.0000 
   C  28    1.7321     1.7321     1.0001     0.0000 
   C  29    2.0000     1.0001     1.7321     1.0000     0.0000 
   C  30    3.8348     2.5794     4.4677     4.3084     3.4509     0.0000 
   C  31    7.3628     7.2238     8.3455     8.7380     8.2232     5.3797 
   C  32    5.3627     3.8349     5.8321     5.4420     4.4679     1.7321 
   C  33    3.4509     3.1394     4.3776     4.6653     4.1366     2.0000 
   C  34    2.8376     1.7320     3.5081     3.4509     2.6936     1.0000 
   C  35    4.1048     2.4077     4.3708     3.8348     2.8376     1.7321 
   C  36    3.6756     3.8024     4.6653     5.1349     4.7659     3.0000 
   C  37    1.7320     1.7320     2.6457     3.0000     2.6458     2.4077 
   C  38    2.4077     0.8630     2.8376     2.5795     1.7321     1.7320 
   C  39    3.1930     1.4640     3.3839     2.8376     1.8435     2.0000 
   C  40    2.6935     2.1450     3.5412     3.7224     3.1444     1.5584 
   C  41    8.8385     8.4270     9.7880    10.0547     9.4181     6.2217 
   C  42    3.1395     3.7154     4.1366     4.7659     4.5892     3.6056 
   C  43    4.4677     3.4509     5.2169     5.1786     4.3777     1.0000 
   C  44    6.4232     6.4001     7.4136     7.8528     7.3937     4.7815 
   C  45    8.6078     7.4950     9.3468     9.2216     8.3333     4.9159 
   C  46    3.8024     4.6266     4.7658     5.5059     5.4463     4.5825 
   C  47    8.7091     7.9737     9.5849     9.6824     8.9220     5.5196 
   C  48    4.1366     4.5891     5.1348     5.7419     5.5059     4.0000 
   C  49    5.1348     5.5058     6.1336     6.7249     6.4475     4.5826 
   C  50    3.2279     2.0055     3.8624     3.7376     2.9191     0.6093 
   C  51    6.0935     6.3389     7.0935     7.6445     7.3055     5.0992 
   C  52    4.7658     5.4462     5.7418     6.4475     6.3180     5.0000 
   C  53    5.7737     5.5616     6.7419     7.0931     6.5613     3.7992 
   C  54    4.5486     4.6785     5.5432     6.0288     5.6504     3.5848 
   C  55    2.6458     3.6056     1.7321     2.0000     3.0000     6.1538 
   C  56    5.1097     4.9100     6.0755     6.4276     5.9086     3.2781 
   H  57    5.6841     5.0974     6.5819     6.7577     6.0825     2.9216 
   H  58    6.4788     5.0914     7.0586     6.7618     5.8113     2.6486 
   H  59    7.2184     6.4191     8.0688     8.1337     7.3625     3.9591 
   H  60    7.8608     6.7608     8.6027     8.4896     7.6108     4.1815 
   H  61    7.6859     6.4504     8.3610     8.1603     7.2416     3.8938 
   H  62    7.0101     6.1653     7.8450     7.8855     7.1003     3.6824 
   H  63    6.4252     5.9641     7.3558     7.5937     6.9567     3.8446 
   H  64    6.8281     6.5193     7.7875     8.0992     7.5183     4.5282 
   H  65    7.9935     7.5096     8.9269     9.1561     8.4963     5.2711 
   H  66    7.8141     6.5317     8.4636     8.2293     7.2963     3.9983 
   H  67    8.1109     6.7019     8.6801     8.3478     7.3805     4.2800 
   H  68    7.3101     5.8589     7.8463     7.4882     6.5157     3.5003 
   H  69    0.8743     1.6199     1.8396     2.3716     2.2901     3.1501 
   H  70    0.6200     2.3451     1.0812     2.0295     2.5068     4.4095 
   H  71    0.6200     2.0295     1.5968     2.3452     2.5069     3.7368 
   H  72    2.0296     0.6200     2.5069     2.3452     1.5968     1.9850 
   H  73    2.3452     0.6201     2.5069     2.0296     1.0813     2.3906 
   H  74    1.6200     2.3716     0.6201     0.8743     1.8397     4.9217 
   H  75    1.8397     2.2901     0.8744     0.6200     1.6200     4.8674 
   H  76    2.5068     1.0813     2.3451     1.5967     0.6200     3.1367 
   H  77    2.5069     1.5968     2.0296     1.0813     0.6200     3.9139 
   H  78    3.5411     2.6528     4.3179     4.3527     3.6253     0.8500 
   H  79    7.4279     7.4311     8.4220     8.8789     8.4249     5.7483 
   H  80    7.9715     7.8433     8.9566     9.3567     8.8428     5.9697 
   H  81    3.5062     2.8801     4.3617     4.5157     3.8764     1.3834 
   H  82    2.2907     1.5200     3.0475     3.1367     2.5200     1.5967 
   H  83    3.0573     2.2427     3.8429     3.9140     3.2327     1.0812 
   H  84    4.7675     3.9140     5.5796     5.6239     4.8706     1.5846 
   H  85    4.7247     3.0258     4.9793     4.4096     3.4097     2.0295 
   H  86    4.2688     2.5369     4.3946     3.7369     2.7433     2.3451 
   H  87    4.2612     4.2464     5.2428     5.6647     5.2308     3.0634 
   H  88    1.7354     2.2427     2.7268     3.2645     3.0748     2.9366 
   H  89    2.1129     0.3830     2.3568     1.9851     1.1121     2.3451 
   H  90    1.8649     0.7355     2.4390     2.3907     1.7354     2.0295 
   H  91    3.6058     1.8892     3.6479     2.9569     1.9683     2.5068 
   H  92    2.8135     1.1154     2.8672     2.2445     1.2447     2.5068 
   H  93    8.9746     8.6774     9.9423    10.2655     9.6750     6.5757 
   H  94    9.4483     9.0051    10.3938    10.6453     9.9927     6.7527 
   H  95    8.7443     8.2157     9.6711     9.8783     9.1960     5.9116 
   H  96    2.7819     3.1508     3.7793     4.3185     4.0586     3.0256 
   H  97    9.1227     8.0591     9.8851     9.7890     8.9129     5.4805 
   H  98    8.9777     7.7822     9.6779     9.4961     8.5806     5.2161 
   H  99    8.1077     6.9406     8.8193     8.6615     7.7600     4.3662 
   H 100    3.3315     4.3337     4.2648     5.0573     5.0865     4.6339 
   H 101    4.1249     5.1066     5.0483     5.8526     5.8778     5.1956 
   H 102    8.4124     7.7875     9.3161     9.4732     8.7561     5.4168 
   H 103    9.2492     8.5602    10.1395    10.2619     9.5153     6.1259 
   H 104    9.0388     8.2026     9.8855     9.9260     9.1272     5.6887 
   H 105    3.6378     4.2726     4.6276     5.2931     5.1417     4.0477 
   H 106    4.5110     5.1143     5.4976     6.1698     6.0027     4.6200 
   H 107    4.6646     4.9631     5.6646     6.2201     5.9129     4.0478 
   H 108    4.5198     4.9515     5.5178     6.1238     5.8767     4.2371 
   H 109    3.7407     2.6194     4.4336     4.3501     3.5391     0.3352 
   H 110    3.6364     2.1926     4.1591     3.8895     2.9804     0.5994 
   H 111    2.7595     1.3973     3.3089     3.1280     2.2992     1.1827 
   H 112    6.5476     6.8877     7.5455     8.1396     7.8426     5.7162 
   H 113    3.1408     2.8292     2.2901     1.4157     1.8396     5.2512 
   H 114    6.2810     5.9450     7.2335     7.5304     6.9438     3.9754 
   H 115    5.4248     5.0712     6.3689     6.6540     6.0706     3.1955 
   H 116    5.2904     5.2239     6.2731     6.6846     6.2171     3.7190 
   H 117    4.0859     4.0914     5.0682     5.4960     5.0727     2.9925 
   H 118    4.1005     4.4268     5.1004     5.6574     5.3663     3.6978 
   H 119    2.5121     3.1879     1.5201     1.4955     2.4824     5.7640 
   H 120    3.2380     4.0601     2.2901     2.3716     3.3533     6.6327 
   H 121    2.9083     4.0750     2.1114     2.5558     3.5505     6.5790 
   H 122    2.1882     3.3698     3.1064     3.9198     4.0271     4.2249 
   H 123    5.6057     5.4995     6.5857     6.9826     6.4957     3.8907 
   H 124    5.5203     5.1466     6.4615     6.7378     6.1454     3.2320 
   H 125    4.6436     4.3290     5.5875     5.8854     5.3290     2.6690 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    6.1617     0.0000 
   C  33    4.0908     3.6056     0.0000 
   C  34    5.6586     2.6458     1.7320     0.0000 
   C  35    7.0871     1.7322     3.6055     2.0000     0.0000 
   C  36    3.6920     4.5826     1.0001     2.6458     4.5826     0.0000 
   C  37    5.7482     4.1048     1.7320     1.4640     3.3076     2.1451 
   C  38    6.6484     3.0001     2.6457     1.0000     1.7321     3.4641 
   C  39    7.3010     2.6459     3.4641     1.7321     1.0000     4.3590 
   C  40    5.0789     3.2905     1.0000     0.8630     2.8589     1.8127 
   C  41    1.8478     6.5311     5.4158     6.7418     7.7994     5.2575 
   C  42    4.4395     5.2916     1.7321     3.0000     5.0001     1.0000 
   C  43    4.4452     2.0000     1.7320     1.7320     2.6458     2.6458 
   C  44    1.0000     5.7983     3.2645     4.9203     6.5128     2.7483 
   C  45    4.7140     4.1591     5.4790     5.8400     5.8526     5.9955 
   C  46    4.4278     6.2450     2.6457     3.9999     6.0000     1.7320 
   C  47    2.9712     5.4082     5.2836     6.2417     6.8927     5.4444 
   C  48    3.5395     5.5678     2.0000     3.6055     5.5678     1.0000 
   C  49    2.7104     6.0000     2.6458     4.3589     6.2450     1.7320 
   C  50    5.6125     2.2420     1.8634     0.4070     1.7506     2.8325 
   C  51    1.8477     6.3329     3.3117     5.0415     6.8156     2.5396 
   C  52    3.6639     6.5575     3.0000     4.5826     6.5575     2.0000 
   C  53    1.6629     4.8044     2.4336     4.0051     5.5274     2.1602 
   C  54    2.8557     5.0102     1.6783     3.4082     5.2584     0.8941 
   C  55    9.9908     7.4110     6.0887     5.2169     5.8320     6.2988 
   C  56    2.3169     4.4494     1.7740     3.3903     5.0094     1.5322 
   H  57    2.5363     3.6418     2.2475     3.3986     4.5864     2.5117 
   H  58    5.5486     1.4194     4.0523     3.6485     3.1473     4.9117 
   H  59    2.8363     3.9782     3.8441     4.6874     5.3730     4.1627 
   H  60    4.3656     3.5290     4.7493     5.0971     5.1875     5.3001 
   H  61    5.0161     2.9577     4.7955     4.8638     4.6714     5.4695 
   H  62    3.0342     3.6719     3.6730     4.4354     5.0738     4.0565 
   H  63    1.6847     4.4854     2.9787     4.2891     5.5050     2.9864 
   H  64    0.9304     5.2378     3.4361     4.8911     6.2146     3.2338 
   H  65    1.5906     5.5977     4.5495     5.8119     6.8459     4.4893 
   H  66    5.3146     2.9396     5.0013     4.9817     4.6681     5.7032 
   H  67    6.1837     2.9153     5.5531     5.2800     4.6217     6.3322 
   H  68    6.1381     2.0479     4.9434     4.4963     3.7458     5.7906 
   H  69    6.5059     4.7787     2.5781     2.1563     3.7319     2.8299 
   H  70    7.6106     5.9676     3.8402     3.4096     4.7246     3.9242 
   H  71    6.8410     5.3620     3.0441     2.7433     4.2688     3.1494 
   H  72    6.6540     3.3553     2.5908     1.1120     2.1128     3.3315 
   H  73    7.3801     3.4136     3.3539     1.7353     1.8648     4.1250 
   H  74    8.9567     6.1868     4.9665     3.9937     4.6375     5.2809 
   H  75    9.0978     6.0502     5.0651     3.9747     4.4537     5.4440 
   H  76    8.1595     3.9720     4.1160     2.5200     2.2907     4.8470 
   H  77    8.8148     4.7578     4.7351     3.2326     3.0572     5.3827 
   H  78    4.7724     2.5045     1.1500     0.9341     2.5045     2.1500 
   H  79    0.6200     6.6440     4.2943     5.9367     7.4731     3.7602 
   H  80    0.6200     6.6830     4.7108     6.2718     7.6670     4.2974 
   H  81    4.3898     2.9946     0.6200     1.2748     3.0257     1.6186 
   H  82    5.7045     3.2658     1.6278     0.6200     2.5068     2.3875 
   H  83    5.0516     2.8114     1.1266     0.6200     2.5069     2.0783 
   H  84    3.8450     2.4806     1.6495     2.1825     3.2486     2.4137 
   H  85    7.2369     1.4156     4.0023     2.5069     0.6201     4.9969 
   H  86    7.7068     2.1829     4.1712     2.5068     0.6199     5.1332 
   H  87    3.1027     4.5067     1.1767     2.9083     4.7391     0.6201 
   H  88    5.6287     4.6577     1.8396     2.0428     3.9259     1.9403 
   H  89    7.2038     3.4978     3.1512     1.5968     2.0295     3.8918 
   H  90    6.4884     3.4978     2.4059     1.0812     2.3451     3.1022 
   H  91    7.8619     2.8114     4.0760     2.3451     1.0812     4.9779 
   H  92    7.6836     3.2658     3.7220     2.0295     1.5967     4.5430 
   H  93    1.7094     7.0033     5.6020     7.0259     8.1989     5.3341 
   H  94    2.4322     6.9621     6.0184     7.3085     8.2942     5.8763 
   H  95    2.1623     6.0855     5.2961     6.5045     7.4302     5.2535 
   H  96    4.6098     4.7324     1.2747     2.3830     4.3827     0.9275 
   H  97    4.7144     4.7762     5.9181     6.3848     6.4637     6.3653 
   H  98    5.3328     4.2688     5.9486     6.1728     5.9939     6.5172 
   H  99    4.7944     3.5431     5.0778     5.3117     5.2436     5.6695 
   H 100    5.0272     6.3410     2.8113     3.9399     5.9239     2.0295 
   H 101    4.7308     6.8637     3.2657     4.5875     6.5860     2.3450 
   H 102    2.3551     5.5019     4.9643     6.0630     6.8890     5.0294 
   H 103    3.0945     6.0256     5.8083     6.8293     7.5119     5.9027 
   H 104    3.5888     5.3847     5.6532     6.4751     6.9520     5.8956 
   H 105    4.1594     5.6972     2.0939     3.5086     5.5055     1.1766 
   H 106    3.5844     6.1810     2.6200     4.2100     6.1810     1.6199 
   H 107    2.9196     5.5056     2.0940     3.8024     5.6973     1.1766 
   H 108    3.2338     5.7527     2.2473     3.9069     5.8453     1.2643 
   H 109    5.1037     2.0082     1.6683     0.9256     2.0460     2.6681 
   H 110    5.9727     1.7309     2.4295     0.9751     1.1863     3.4168 
   H 111    6.1418     2.6055     2.2205     0.4933     1.6467     3.1140 
   H 112    2.0243     6.9496     3.9044     5.6363     7.4296     3.0868 
   H 113   10.0285     6.0637     5.9378     4.5322     4.3426     6.4884 
   H 114    1.4157     4.7695     2.8709     4.3175     5.6748     2.7314 
   H 115    2.2055     4.1896     1.9978     3.4613     4.9194     1.9700 
   H 116    2.0726     4.9177     2.0908     3.7695     5.4470     1.6251 
   H 117    3.2775     4.4780     1.0586     2.7883     4.6485     0.4512 
   H 118    3.4135     5.2450     1.7012     3.3509     5.2924     0.7098 
   H 119    9.8654     6.9375     5.8800     4.8625     5.3191     6.1847 
   H 120   10.5949     7.8132     6.6659     5.7200     6.1867     6.9034 
   H 121   10.1525     7.9047     6.3513     5.6175     6.3640     6.4705 
   H 122    5.8407     5.9557     2.7611     3.3680     5.2507     2.3475 
   H 123    1.7611     5.0010     2.3603     4.0059     5.6227     1.9461 
   H 124    2.1550     4.1848     2.0872     3.5247     4.9511     2.0765 
   H 125    2.8988     3.9183     1.2216     2.7767     4.3980     1.2948 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    1.6994     0.0000 
   C  39    2.6994     1.0001     0.0000 
   C  40    1.0000     1.6658     2.5475     0.0000 
   C  41    7.1440     7.7384     8.2203     6.3323     0.0000 
   C  42    1.9870     3.6055     4.5826     2.1452     6.1142     0.0000 
   C  43    2.8376     2.6457     3.0000     1.8435     5.2228     3.4641 
   C  44    4.8531     5.8871     6.6153     4.2643     2.7980     3.4495 
   C  45    6.9450     6.6422     6.6478     5.9456     3.8242     6.9919 
   C  46    2.9239     4.5825     5.5678     3.1444     6.2204     0.9999 
   C  47    6.9771     7.1921     7.4834     6.0437     1.7072     6.4136 
   C  48    2.8641     4.3589     5.2915     2.7516     5.2870     1.0000 
   C  49    3.8024     5.1961     6.0828     3.5413     4.5301     2.0000 
   C  50    1.8635     1.1871     1.6908     1.1500     6.5970     3.2890 
   C  51    4.6772     5.9454     6.7725     4.2803     3.6955     2.9772 
   C  52    3.7154     5.2915     6.2450     3.7225     5.5012     1.7320 
   C  53    4.1179     4.9903     5.6710     3.4170     3.0974     3.0453 
   C  54    3.0386     4.2893     5.1396     2.6235     4.5137     1.6015 
   C  55    4.3589     4.4678     4.8331     5.2722    11.4843     5.6587 
   C  56    3.4502     4.3637     5.0835     2.7652     3.7439     2.4690 
   H  57    3.9532     4.3941     4.9042     3.0534     3.3446     3.5106 
   H  58    5.0175     4.2315     4.0252     4.0746     5.5558     5.7812 
   H  59    5.4913     5.6318     5.9301     4.5330     2.5863     5.1599 
   H  60    6.1990     5.9111     5.9503     5.1994     3.7683     6.2918 
   H  61    6.0903     5.5888     5.5061     5.0966     4.5484     6.4351 
   H  62    5.2889     5.3684     5.6441     4.3185     2.8861     5.0565 
   H  63    4.7106     5.2883     5.8241     3.8718     2.4638     3.9413 
   H  64    5.1506     5.8898     6.4838     4.3891     2.0243     4.1081 
   H  65    6.2815     6.8055     7.2705     5.4368     0.9539     5.3988 
   H  66    6.2452     5.6688     5.5337     5.2575     4.8245     6.6602 
   H  67    6.6346     5.8463     5.5606     5.6759     5.6850     7.2565 
   H  68    5.8899     5.0089     4.6900     4.9584     5.9037     6.6705 
   H  69    0.8743     2.0036     2.9416     1.8639     7.9654     2.3947 
   H  70    2.1829     3.0257     3.8083     3.1771     9.1577     3.2528 
   H  71    1.4155     2.5368     3.4328     2.4155     8.3677     2.5457 
   H  72    1.4156     0.3829     1.3268     1.5910     7.8214     3.3757 
   H  73    2.1829     0.7355     0.8798     2.3599     8.4704     4.1608 
   H  74    3.2380     3.2334     3.6377     4.1015    10.3815     4.7555 
   H  75    3.3533     3.1501     3.4557     4.1620    10.4779     4.9743 
   H  76    2.8113     1.5200     1.3263     3.1171     9.2534     4.7963 
   H  77    3.2657     2.2427     2.1161     3.7384     9.9734     5.2063 
   H  78    1.9054     1.9293     2.5343     0.9187     5.8091     2.7880 
   H  79    5.8789     6.9099     7.6189     5.2938     2.2789     4.3978 
   H  80    6.3653     7.2634     7.9045     5.6985     1.5505     5.0166 
   H  81    1.7881     2.2586     2.9776     0.8206     5.5505     2.3089 
   H  82    0.8481     1.0812     2.0295     0.6282     6.9286     2.5564 
   H  83    1.4345     1.5968     2.3452     0.4850     6.1856     2.5563 
   H  84    3.0693     3.1481     3.5785     2.0770     4.6428     3.3284 
   H  85    3.8773     2.3452     1.5968     3.3455     7.8066     5.4895 
   H  86    3.7006     2.0296     1.0812     3.3692     8.4075     5.4895 
   H  87    2.6648     3.8121     4.6403     2.1495     4.6390     1.5680 
   H  88    0.6200     2.3112     3.3109     1.4158     7.1350     1.5212 
   H  89    1.9159     0.6200     1.0812     2.1521     8.3372     3.8982 
   H  90    1.1418     0.6199     1.5968     1.4098     7.7025     3.1102 
   H  91    3.2905     1.5968     0.6199     3.1670     8.7165     5.1957 
   H  92    2.6687     1.0813     0.6200     2.7470     8.6915     4.6339 
   H  93    7.3117     8.0258     8.5641     6.5533     0.6200     6.1299 
   H  94    7.7486     8.3018     8.7527     6.9236     0.6200     6.7340 
   H  95    7.0272     7.4913     7.9101     6.1659     0.6200     6.1613 
   H  96    1.4203     2.9945     3.9664     1.5329     6.1835     0.6200 
   H  97    7.4397     7.2112     7.2463     6.4439     3.5987     7.3653 
   H  98    7.3476     6.9218     6.8427     6.3483     4.3910     7.5080 
   H  99    6.4719     6.0831     6.0535     5.4723     4.1312     6.6553 
   H 100    2.7029     4.3997     5.3984     3.1172     6.8040     1.0812 
   H 101    3.4411     5.1244     6.1177     3.7384     6.5588     1.5967 
   H 102    6.6838     7.0376     7.4079     5.7853     1.2044     5.9761 
   H 103    7.5179     7.7875     8.0958     6.6006     1.5058     6.8523 
   H 104    7.3115     7.3956     7.6090     6.3525     2.2689     6.8793 
   H 105    2.5441     4.1517     5.1222     2.6469     5.9027     0.5572 
   H 106    3.3823     4.9339     5.8809     3.3515     5.3991     1.4157 
   H 107    3.2715     4.6402     5.5256     2.9843     4.6725     1.5678 
   H 108    3.2321     4.6933     5.6106     3.0638     5.0143     1.3819 
   H 109    2.2206     1.8071     2.2205     1.3065     6.0112     3.2959 
   H 110    2.4296     1.3306     1.4138     1.7700     6.8163     3.9072 
   H 111    1.6682     0.5674     1.2474     1.3064     7.1884     3.3973 
   H 112    5.2020     6.5250     7.3683     4.8594     3.8262     3.4091 
   H 113    4.3433     3.5589     3.4386     4.9580    11.2555     6.1698 
   H 114    4.5922     5.3158     5.9194     3.8168     2.5576     3.6465 
   H 115    3.7245     4.4564     5.0961     2.9403     3.4195     2.9411 
   H 116    3.6871     4.7241     5.4816     3.0907     3.6627     2.4533 
   H 117    2.4960     3.6757     4.5198     2.0103     4.8125     1.4224 
   H 118    2.7213     4.1441     5.0561     2.5088     5.1140     1.0289 
   H 119    4.1517     4.0483     4.3258     5.0082    11.2952     5.6277 
   H 120    4.9340     4.9217     5.1963     5.8255    12.0714     6.2756 
   H 121    4.6403     4.9296     5.3641     5.5926    11.7031     5.7567 
   H 122    1.9442     3.5985     4.5894     2.6704     7.5298     1.4157 
   H 123    3.9889     4.9740     5.7030     3.3587     3.3403     2.7744 
   H 124    3.8163     4.5217     5.1470     3.0206     3.3286     3.0479 
   H 125    2.9438     3.7566     4.4642     2.1865     4.2005     2.2942 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    3.9260     0.0000 
   C  45    4.1416     5.0922     0.0000 
   C  46    4.3588     3.4344     7.6034     0.0000 
   C  47    4.5496     3.6459     2.1345     6.7718     0.0000 
   C  48    3.6056     2.5396     6.6237     0.9999     5.7764     0.0000 
   C  49    4.0000     1.7321     6.3921     1.7320     5.2535     1.0000 
   C  50    1.4586     4.9285     5.5035     4.2858     6.0060     3.8176 
   C  51    4.3669     1.0000     6.0536     2.7103     4.6443     1.9829 
   C  52    4.5826     2.7104     7.3348     0.9999     6.2523     1.0000 
   C  53    2.9276     1.0000     4.5156     3.3192     3.4529     2.3261 
   C  54    3.0114     1.8836     5.7506     1.8835     4.9064     0.8846 
   C  55    6.9372     9.0370    11.0556     6.1338    11.3155     6.6540 
   C  56    2.4896     1.5321     4.7575     2.8803     3.9494     1.8836 
   H  57    1.9437     2.2005     3.5318     4.0720     3.0364     3.0930 
   H  58    2.3284     5.4096     2.7629     6.6426     4.2303     5.8162 
   H  59    2.9882     3.0816     2.0306     5.6723     1.5617     4.6775 
   H  60    3.3949     4.6180     0.7471     6.9369     2.1990     5.9688 
   H  61    3.2533     5.1605     1.2248     7.1643     2.9972     6.2316 
   H  62    2.7227     3.1947     2.0072     5.6153     1.8397     4.6282 
   H  63    2.8655     1.6249     3.5303     4.3104     2.4775     3.3113 
   H  64    3.5689     1.1161     4.0007     4.3043     2.5558     3.3330 
   H  65    4.2717     2.3278     3.2611     5.6216     1.3810     4.6487 
   H  66    3.4160     5.4551     1.3549     7.4074     3.2486     6.4838 
   H  67    3.8753     6.2917     2.0426     8.0569     4.0768     7.1663 
   H  68    3.2218     6.1055     2.5935     7.5224     4.4140     6.6801 
   H  69    3.6822     5.5772     7.8069     3.1775     7.8450     3.3719 
   H  70    4.9914     6.6461     9.1200     3.7726     9.1233     4.2486 
   H  71    4.2489     5.8858     8.3601     3.1831     8.3277     3.5455 
   H  72    2.8337     5.8545     6.8982     4.3337     7.3537     4.1815 
   H  73    3.3445     6.6082     7.2541     5.1067     7.8939     4.9782 
   H  74    5.7200     8.0289     9.8282     5.3700    10.1395     5.7541 
   H  75    5.7068     8.1860     9.7832     5.6325    10.1747     5.9681 
   H  76    4.1083     7.3771     7.9394     5.7058     8.6537     5.6608 
   H  77    4.8723     7.9969     8.7358     6.0545     9.4217     6.1258 
   H  78    0.9341     4.0863     5.0672     3.7513     5.3297     3.1500 
   H  79    4.8518     1.0312     5.3337     4.2472     3.5581     3.4407 
   H  80    5.0216     1.5678     4.8939     4.9439     2.9748     4.0920 
   H  81    1.1991     3.6470     5.1799     3.2505     5.2233     2.6182 
   H  82    2.1829     4.8923     6.3243     3.5475     6.5692     3.2788 
   H  83    1.4155     4.3018     5.5510     3.5475     5.7767     3.0610 
   H  84    0.6030     3.3536     3.8888     4.1452     4.0601     3.3062 
   H  85    2.8113     6.7350     5.5704     6.4872     6.7810     5.9932 
   H  86    3.2656     7.1265     6.3413     6.4872     7.4676     6.1073 
   H  87    2.5121     2.1883     5.5010     2.1114     4.8465     1.1766 
   H  88    3.2333     4.6880     7.2580     2.3863     7.1163     2.4789 
   H  89    3.2657     6.4134     7.2453     4.8385     7.8112     4.7288 
   H  90    2.8113     5.6686     6.9176     4.0630     7.2919     3.9317 
   H  91    3.4977     7.2003     6.9290     6.1774     7.9012     5.9114 
   H  92    3.4977     6.9480     7.2493     5.5908     8.0231     5.4243 
   H  93    5.5847     2.7085     4.4419     6.1356     2.3272     5.2463 
   H  94    5.7527     3.4014     3.9301     6.8306     1.8078     5.9027 
   H  95    4.9128     3.0149     3.2074     6.3648     1.0874     5.3991 
   H  96    2.9775     3.6514     6.7079     1.6185     6.3150     1.4476 
   H  97    4.6691     5.2054     0.6200     7.9208     1.8954     6.9290 
   H  98    4.5167     5.7080     0.6200     8.1521     2.6867     7.1807 
   H  99    3.6433     5.0531     0.6200     7.3247     2.5077     6.3642 
   H 100    4.5429     4.0301     8.0101     0.6200     7.2884     1.5278 
   H 101    4.9779     3.7612     8.1500     0.6200     7.2236     1.5278 
   H 102    4.4243     3.0644     2.6387     6.2740     0.6200     5.2864 
   H 103    5.1497     3.8876     2.5783     7.1455     0.6200     6.1601 
   H 104    4.7533     4.2383     1.7082     7.2885     0.6201     6.2894 
   H 105    3.8024     3.1595     7.0940     0.5572     6.3472     0.6200 
   H 106    4.2100     2.6019     7.0563     0.8742     6.0564     0.6200 
   H 107    3.5087     1.9198     6.1797     1.5678     5.2168     0.6200 
   H 108    3.7670     2.2359     6.5575     1.2075     5.5957     0.3835 
   H 109    0.8387     4.4786     4.9145     4.2659     5.3874     3.6680 
   H 110    1.5935     5.3552     5.3531     4.9028     6.0765     4.4098 
   H 111    2.0785     5.4120     6.0985     4.3940     6.6249     4.0574 
   H 112    4.9866     1.4158     6.5041     2.9843     4.9588     2.4111 
   H 113    6.2008     9.1735    10.0742     6.9215    10.7498     7.1373 
   H 114    3.0309     1.1766     3.9919     3.9390     2.8340     2.9461 
   H 115    2.3092     1.6200     4.2380     3.3970     3.4753     2.4023 
   H 116    2.9536     1.1766     5.0612     2.6997     4.0722     1.7061 
   H 117    2.4936     2.3585     5.6094     2.0263     4.9996     1.1342 
   H 118    3.2756     2.4213     6.3129     1.2916     5.5244     0.3374 
   H 119    6.5938     8.9329    10.6793     6.1924    11.0401     6.6276 
   H 120    7.4490     9.6451    11.5463     6.7532    11.8675     7.2717 
   H 121    7.3170     9.1817    11.4530     6.1374    11.6174     6.7376 
   H 122    4.3867     4.8451     8.2240     1.7004     7.7918     2.3233 
   H 123    3.0731     0.9144     4.8772     2.9856     3.7946     2.0010 
   H 124    2.3288     1.6148     4.1436     3.4992     3.3686     2.5034 
   H 125    1.9291     2.1512     4.7170     2.9064     4.1911     1.9649 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    4.5089     0.0000 
   C  51    1.0001     5.1293     0.0000 
   C  52    1.0000     4.8088     1.8478     0.0000 
   C  53    1.8836     3.9802     1.6629     2.8557     0.0000 
   C  54    1.0000     3.5325     1.6630     1.6630     1.4710     0.0000 
   C  55    7.6506     5.5557     8.6356     7.1328     8.4162     7.1543 
   C  56    1.7321     3.3979     1.8836     2.5978     0.6677     1.0001 
   H  57    2.9680     3.2569     2.9168     3.8502     1.2598     2.2262 
   H  58    6.0195     3.2517     6.1266     6.7477     4.4811     5.0990 
   H  59    4.3742     4.4453     4.0284     5.3320     2.4921     3.7941 
   H  60    5.8022     4.7648     5.5448     6.7202     3.9491     5.1064 
   H  61    6.1850     4.4987     6.0384     7.0534     4.3952     5.4027 
   H  62    4.3901     4.1813     4.1123     5.3278     2.5230     3.7504 
   H  63    2.8974     4.1676     2.5366     3.8743     1.0188     2.4341 
   H  64    2.7095     4.8069     2.1123     3.7095     1.0737     2.5159 
   H  65    4.0091     5.6558     3.3133     5.0066     2.3541     3.8197 
   H  66    6.4593     4.6067     6.3278     7.3180     4.6810     5.6632 
   H  67    7.2149     4.8838     7.1404     8.0383     5.4829     6.3758 
   H  68    6.8375     4.0938     6.8794     7.5971     5.2192     5.9401 
   H  69    4.3594     2.5621     5.2947     4.0904     4.9059     3.7137 
   H  70    5.2461     3.8070     6.2298     4.7647     6.0681     4.7625 
   H  71    4.5453     3.1489     5.5144     4.1499     5.2824     4.0036 
   H  72    5.0572     1.3972     5.8487     5.0864     4.9912     4.1859 
   H  73    5.8526     1.8936     6.6342     5.8779     5.7205     4.9726 
   H  74    6.7531     4.3257     7.7136     6.3507     7.3465     6.1608 
   H  75    6.9637     4.2839     7.9110     6.6030     7.4711     6.3317 
   H  76    6.5638     2.6676     7.3729     6.5265     6.4987     5.7099 
   H  77    7.0672     3.4196     7.9222     6.9337     7.1520     6.2655 
   H  78    3.7513     0.8436     4.3168     4.1500     3.1367     2.7584 
   H  79    2.5171     5.9288     1.5504     3.3967     1.9525     2.8793 
   H  80    3.2130     6.2182     2.2789     4.1257     2.2819     3.4477 
   H  81    3.2216     1.3135     3.8159     3.6180     2.7325     2.2327 
   H  82    4.1189     1.0249     4.8894     4.2190     4.0421     3.2279 
   H  83    3.7688     0.7568     4.4277     4.0521     3.3941     2.8046 
   H  84    3.5754     1.9736     3.8525     4.2469     2.3536     2.6162 
   H  85    6.6108     2.2019     7.1155     6.9906     5.7379     5.6139 
   H  86    6.8164     2.3078     7.4115     7.0886     6.1434     5.8368 
   H  87    1.5200     3.0183     2.1359     2.0939     1.5417     0.5215 
   H  88    3.4606     2.4296     4.3916     3.2442     4.0532     2.8166 
   H  89    5.6148     1.8071     6.4117     5.6193     5.5417     4.7489 
   H  90    4.8210     1.4235     5.6302     4.8263     4.8262     3.9675 
   H  91    6.7003     2.2725     7.3805     6.8636     6.2452     5.7532 
   H  92    6.2747     2.0983     7.0258     6.3409     6.0335     5.3705 
   H  93    4.4128     6.9118     3.5054     5.3474     3.2011     4.5337 
   H  94    5.1320     7.1492     4.2749     6.0953     3.7161     5.1333 
   H  95    4.7264     6.3274     3.9743     5.7185     3.1160     4.5784 
   H  96    2.4097     2.6811     3.3308     2.3088     3.0862     1.7699 
   H  97    6.6163     6.0597     6.1909     7.5832     4.7330     6.0469 
   H  98    6.9825     5.8169     6.6652     7.9153     5.1121     6.3142 
   H  99    6.2219     4.9625     5.9778     7.1318     4.3760     5.5083 
   H 100    2.3450     4.2659     3.3288     1.5967     3.8467     2.3821 
   H 101    2.0295     4.8848     2.9280     1.0812     3.7793     2.4014 
   H 102    4.7094     5.8613     4.0584     5.7094     2.9624     4.4313 
   H 103    5.5623     6.6031     4.8695     6.5614     3.8377     5.3073 
   H 104    5.8129     6.2096     5.2382     6.8085     3.9798     5.4110 
   H 105    1.5678     3.7757     2.5667     1.1766     2.9102     1.4418 
   H 106    0.8743     4.4316     1.8373     0.3800     2.6223     1.3328 
   H 107    0.5572     3.9573     1.4299     1.1766     1.7667     0.5049 
   H 108    0.6200     4.0959     1.6126     0.8340     2.1482     0.8339 
   H 109    4.2479     0.6200     4.7738     4.6679     3.5038     3.2506 
   H 110    5.0623     0.6200     5.6315     5.4054     4.3800     4.0734 
   H 111    4.8357     0.6199     5.5316     5.0228     4.4918     3.8935 
   H 112    1.4158     5.7354     0.6200     2.0243     2.2358     2.2359 
   H 113    8.1127     4.7438     9.0157     7.8601     8.3705     7.3818 
   H 114    2.4621     4.2388     2.0725     3.4494     0.6200     2.0873 
   H 115    2.2118     3.4071     2.2054     3.1082     0.6200     1.5199 
   H 116    1.3428     3.8058     1.4157     2.2761     0.6200     0.8601 
   H 117    1.5968     2.9164     2.2700     2.0903     1.7155     0.6200 
   H 118    1.0812     3.5424     1.9950     1.3129     2.0906     0.6200 
   H 119    7.6276     5.1780     8.5966     7.1834     8.2589     7.0604 
   H 120    8.2688     6.0431     9.2528     7.7524     9.0117     7.7635 
   H 121    7.7233     5.9739     8.7186     7.1360     8.6154     7.2998 
   H 122    3.2850     3.7470     4.2847     2.6990     4.4577     3.0165 
   H 123    1.5201     4.0179     1.3691     2.4942     0.3635     1.1766 
   H 124    2.2901     3.4601     2.2444     3.1973     0.6205     1.6201 
   H 125    2.1115     2.7780     2.4474     2.8364     1.2362     1.1767 

              C  55      C  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    7.7535     0.0000 
   H  57    8.3068     1.2526     0.0000 
   H  58    8.6961     4.3168     3.2229     0.0000 
   H  59    9.8009     2.7941     1.6530     2.9746     0.0000 
   H  60   10.3136     4.1259     2.8803     2.1833     1.5468     0.0000 
   H  61   10.0443     4.4642     3.2172     1.5468     2.1833     0.7982 
   H  62    9.5767     2.7539     1.5513     2.6840     0.3064     1.4329 
   H  63    9.0666     1.4733     0.9232     3.8856     1.4998     3.0088 
   H  64    9.4732     1.7223     1.6339     4.6250     2.0223     3.5691 
   H  65   10.6362     2.9573     2.4140     4.6764     1.7060     3.0553 
   H  66   10.1336     4.7344     3.4916     1.5209     2.4813     1.0586 
   H  67   10.3011     5.4830     4.2618     1.6322     3.3544     1.9180 
   H  68    9.4504     5.1169     3.9626     0.8936     3.3992     2.2230 
   H  69    3.5192     4.2406     4.8158     5.7941     6.3646     7.0602 
   H  70    2.4059     5.4141     6.0876     7.0578     7.6604     8.3732 
   H  71    3.1513     4.6254     5.2916     6.3797     6.8702     7.6143 
   H  72    4.1713     4.3478     4.4864     4.5517     5.7992     6.1609 
   H  73    4.0024     5.0892     5.1259     4.7374     6.3322     6.5336 
   H  74    1.2347     6.6794     7.1522     7.4628     8.6123     9.0876 
   H  75    1.3800     6.8035     7.2142     7.3577     8.6354     9.0471 
   H  76    3.5889     5.8632     5.9089     5.3481     7.0921     7.2301 
   H  77    2.9561     6.5034     6.6312     6.1411     7.8601     8.0253 
   H  78    6.0459     2.5572     2.4652     3.1679     3.7836     4.3200 
   H  79   10.0272     2.5469     3.0022     6.1023     3.4478     4.9819 
   H  80   10.5949     2.9368     3.0919     5.9896     3.1526     4.6303 
   H  81    6.0927     2.1160     2.2435     3.5241     3.7143     4.4370 
   H  82    4.7766     3.3924     3.6210     4.2380     5.0358     5.5777 
   H  83    5.5729     2.7731     2.8555     3.5985     4.2398     4.8039 
   H  84    7.3103     1.9693     1.3420     2.5102     2.5102     3.1469 
   H  85    6.4096     5.2677     4.7056     2.8150     5.3056     4.9445 
   H  86    5.7307     5.6183     5.2058     3.5966     5.9609     5.6992 
   H  87    6.8952     0.9143     1.9776     4.6567     3.6116     4.8270 
   H  88    4.3661     3.3939     4.0807     5.4903     5.6830     6.5176 
   H  89    3.9177     4.9024     4.9951     4.7849     6.2512     6.5175 
   H  90    4.1380     4.1750     4.3816     4.6438     5.7451     6.1758 
   H  91    4.9478     5.6703     5.4282     4.2281     6.3618     6.2568 
   H  92    4.2443     5.4193     5.3546     4.6431     6.4641     6.5455 
   H  93   11.6160     3.8668     3.6602     6.0888     3.1148     4.3661 
   H  94   12.0939     4.3601     3.9107     5.9103     2.9850     3.9894 
   H  95   11.3848     3.7215     3.1215     5.0426     2.1082     3.1789 
   H  96    5.3857     2.4489     3.3214     5.3059     4.9697     5.9884 
   H  97   11.6013     5.0470     3.8635     3.3827     2.2558     1.3022 
   H  98   11.3699     5.3276     4.0888     2.8494     2.6377     1.2175 
   H  99   10.5181     4.5348     3.2847     2.1433     1.9816     0.4354 
   H 100    5.5663     3.3557     4.4941     6.8621     6.1245     7.3234 
   H 101    6.2977     3.4001     4.6204     7.2567     6.1920     7.4965 
   H 102   11.0402     3.5081     2.7343     4.4310     1.5275     2.5661 
   H 103   11.8675     4.3838     3.5651     4.8319     2.1672     2.7532 
   H 104   11.6175     4.4338     3.4253     4.1141     1.8204     1.9634 
   H 105    6.0972     2.4142     3.5683     6.0858     5.1896     6.4175 
   H 106    6.9378     2.3015     3.5484     6.3913     5.0700     6.4267 
   H 107    7.2211     1.4272     2.6775     5.6025     4.1947     5.5531 
   H 108    7.0306     1.8011     3.0469     5.9143     4.5766     5.9256 
   H 109    6.1416     2.9658     2.6843     2.7971     3.8262     4.1720 
   H 110    5.7981     3.8400     3.5209     2.9017     4.5202     4.6331 
   H 111    4.9780     3.8813     3.8442     3.7538     5.0645     5.3636 
   H 112    9.0414     2.5012     3.4956     6.7154     4.4973     6.0331 
   H 113    2.2900     7.7116     7.9218     7.4600     9.1887     9.3656 
   H 114    8.9268     1.2004     1.1291     4.2662     1.9619     3.4725 
   H 115    8.0697     0.5207     0.7571     3.9231     2.2755     3.6121 
   H 116    7.9213     0.4685     1.6333     4.7675     3.0563     4.4611 
   H 117    6.7195     1.0812     2.0983     4.6820     3.7419     4.9269 
   H 118    6.6650     1.5968     2.7811     5.4791     4.3834     5.6509 
   H 119    0.6201     7.5919     8.0607     8.2530     9.5075     9.9423 
   H 120    0.6200     8.3474     8.8710     9.1298    10.3432    10.8078 
   H 121    0.6200     7.9602     8.5906     9.1597    10.1238    10.7079 
   H 122    4.4338     3.8657     4.8281     6.6984     6.4798     7.5015 
   H 123    8.2392     0.6200     1.5575     4.7578     2.8551     4.3044 
   H 124    8.1646     0.6200     0.6883     3.8825     2.1741     3.5236 
   H 125    7.2883     0.6200     1.2170     3.9246     2.8690     4.0358 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    1.9903     0.0000 
   H  63    3.5356     1.5776     0.0000 
   H  64    4.1691     2.1791     0.7549     0.0000 
   H  65    3.7976     1.9924     1.5711     1.3174     0.0000 
   H  66    0.2986     2.2886     3.8305     4.4672     4.0868     0.0000 
   H  67    1.1723     3.1519     4.6709     5.3260     4.9617     0.8769 
   H  68    1.4336     3.1427     4.5246     5.2354     5.0909     1.2400 
   H  69    6.9271     6.1632     5.5511     5.9571     7.1192     7.0714 
   H  70    8.2298     7.4655     6.7833     7.1359     8.3412     8.3677 
   H  71    7.4989     6.6792     5.9871     6.3476     7.5464     7.6476 
   H  72    5.8730     5.5459     5.3603     5.9297     6.8999     5.9653 
   H  73    6.1604     6.0628     6.0226     6.6252     7.5355     6.2170 
   H  74    8.8106     8.3808     7.9413     8.3872     9.5124     8.8990 
   H  75    8.7388     8.3952     8.0260     8.4986     9.5948     8.8151 
   H  76    6.8155     6.8183     6.8069     7.4092     8.3172     6.8518 
   H  77    7.6123     7.5902     7.5168     8.0947     9.0445     7.6471 
   H  78    4.1850     3.5431     3.3604     3.9787     4.8780     4.3411 
   H  79    5.6233     3.6366     2.2173     1.4837     2.1795     5.9220 
   H  80    5.3291     3.3870     2.2004     1.4583     1.6412     5.6253 
   H  81    4.3952     3.5040     3.0868     3.6459     4.6422     4.5786 
   H  82    5.3968     4.8038     4.4651     5.0031     6.0224     5.5305 
   H  83    4.6614     4.0068     3.7241     4.3015     5.2669     4.8119 
   H  84    3.1469     2.2701     2.2647     2.9660     3.6951     3.3522 
   H  85    4.3613     5.0007     5.6065     6.3388     6.8588     4.3232 
   H  86    5.1398     5.6594     6.1237     6.8344     7.4546     5.1109 
   H  87    5.0615     3.5286     2.3784     2.6149     3.8701     5.3107 
   H  88    6.4731     5.5062     4.7565     5.1161     6.3137     6.6469 
   H  89    6.1754     5.9884     5.8813     6.4666     7.4086     6.2449 
   H  90    5.9221     5.5004     5.2388     5.7862     6.7901     6.0272 
   H  91    5.7518     6.0684     6.3511     7.0279     7.7636     5.7490 
   H  92    6.1168     6.1840     6.2659     6.8980     7.7474     6.1491 
   H  93    5.1389     3.4058     2.7441     2.1663     1.4158     5.4190 
   H  94    4.7852     3.2910     3.0519     2.6426     1.4967     5.0457 
   H  95    3.9669     2.4143     2.3193     2.0667     0.7642     4.2373 
   H  96    6.0652     4.8333     3.8814     4.1594     5.4046     6.2745 
   H  97    1.8441     2.3122     3.7208     4.0926     3.1773     1.9596 
   H  98    1.3394     2.5924     4.1365     4.6193     3.8673     1.3319 
   H  99    0.6071     1.8655     3.4425     4.0038     3.4559     0.7748 
   H 100    7.4968     6.0454     4.8142     4.8607     6.1764     7.7271 
   H 101    7.7486     6.1517     4.7891     4.7109     6.0225     7.9962 
   H 102    3.3507     1.8333     2.0435     2.0000     0.7649     3.6237 
   H 103    3.5475     2.4522     2.9163     2.8559     1.5602     3.7837 
   H 104    2.7400     2.0438     2.9782     3.1358     1.9995     2.9571 
   H 105    6.6254     5.1179     3.8723     3.9366     5.2492     6.8652 
   H 106    6.7354     5.0501     3.6383     3.5379     4.8495     6.9959 
   H 107    5.8769     4.1733     2.7754     2.7367     4.0540     6.1415 
   H 108    6.2353     4.5519     3.1585     3.1027     4.4195     6.4967 
   H 109    3.9468     3.5613     3.6037     4.2686     5.0654     4.0740 
   H 110    4.2711     4.2368     4.4439     5.1259     5.8647     4.3425 
   H 111    5.0663     4.8011     4.7456     5.3629     6.2520     5.1588 
   H 112    6.5629     4.6075     3.0325     2.5092     3.5905     6.8557 
   H 113    8.9437     8.9220     8.7931     9.3441    10.3354     8.9718 
   H 114    3.9887     2.0407     0.4642     0.5749     1.7583     4.2822 
   H 115    3.9734     2.2335     1.0241     1.4490     2.5735     4.2486 
   H 116    4.8470     3.0553     1.6214     1.6566     2.9600     5.1239 
   H 117    5.1380     3.6489     2.5371     2.7882     4.0385     5.3821 
   H 118    5.9020     4.3237     3.0498     3.1285     4.4364     6.1524 
   H 119    9.6370     9.2717     8.8540     9.3006    10.4250     9.7129 
   H 120   10.5104    10.1127     9.6446    10.0648    11.2154    10.5882 
   H 121   10.4724     9.9110     9.3156     9.6824    10.8787    10.5739 
   H 122    7.5528     6.3494     5.3313     5.5230     6.8094     7.7516 
   H 123    4.7344     2.8814     1.3804     1.3405     2.6507     5.0176 
   H 124    3.8977     2.1377     0.9206     1.3731     2.4753     4.1751 
   H 125    4.2675     2.7629     1.7901     2.2146     3.3518     4.5189 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    7.4220     6.6504     0.0000 
   H  70    8.6895     7.8983     1.3134     0.0000 
   H  71    8.0068     7.2371     0.5869     0.7971     0.0000 
   H  72    6.1747     5.3466     1.6310     2.6463     2.1562     0.0000 
   H  73    6.3183     5.4589     2.2128     2.9532     2.6464     0.7971 
   H  74    9.0704     8.2224     2.4522     1.6309     2.2129     2.9379 
   H  75    8.9511     8.0945     2.6200     1.9445     2.4531     2.8867 
   H  76    6.8862     6.0147     2.6367     3.0556     2.9499     1.5278 
   H  77    7.6693     6.7958     2.8867     2.9499     3.0558     2.1653 
   H  78    4.7604     4.0563     2.7483     4.0584     3.3151     2.0349 
   H  79    6.7884     6.7186     6.5896     7.6281     6.8790     6.8833 
   H  80    6.5014     6.5262     7.1173     8.2091     7.4439     7.2724 
   H  81    5.0713     4.4177     2.6620     3.9702     3.1930     2.2842 
   H  82    5.8660     5.0964     1.5561     2.8376     2.1419     0.9651 
   H  83    5.2068     4.4795     2.2673     3.5759     2.8376     1.6363 
   H  84    3.9286     3.3804     3.9395     5.2517     4.4805     3.2941 
   H  85    4.1829     3.3079     4.3387     5.3446     4.8816     2.7273 
   H  86    4.9795     4.1048     4.0130     4.8815     4.5127     2.3858 
   H  87    5.9897     5.5130     3.4032     4.5322     3.7513     3.7303 
   H  88    7.0883     6.3740     0.9033     2.0275     1.2333     2.0084 
   H  89    6.3838     5.5331     1.9405     2.7273     2.3859     0.5634 
   H  90    6.2733     5.4586     1.3868     2.4726     1.9320     0.2762 
   H  91    5.6830     4.8062     3.4592     4.2064     3.9131     1.8895 
   H  92    6.1803     5.3093     2.7212     3.4109     3.1446     1.2584 
   H  93    6.2842     6.4748     8.1070     9.2573     8.4766     8.0823 
   H  94    5.8826     6.1824     8.5747     9.7729     8.9820     8.3961 
   H  95    5.0907     5.3436     7.8703     9.0992     8.3037     7.6021 
   H  96    6.8250     6.1991     1.9643     3.0011     2.2344     2.7780 
   H  97    2.5789     3.1911     8.3077     9.6209     8.8517     7.4567 
   H  98    1.7697     2.4820     8.1986     9.5081     8.7622     7.1995 
   H  99    1.5691     2.0095     7.3243     8.6346     7.8867     6.3512 
   H 100    8.3344     7.7517     2.7965     3.2387     2.7133     4.1141 
   H 101    8.6583     8.1346     3.5890     4.0084     3.5078     4.8566 
   H 102    4.4815     4.7240     7.5413     8.7975     8.0004     7.1698 
   H 103    4.5841     4.9762     8.3808     9.6470     8.8502     7.9405 
   H 104    3.7317     4.1736     8.1846     9.4785     8.6870     7.5840 
   H 105    7.5062     6.9663     2.9266     3.6984     3.0309     3.9291 
   H 106    7.7033     7.2460     3.8024     4.5496     3.9011     4.7380 
   H 107    6.8656     6.4410     3.8656     4.8158     4.0894     4.5057 
   H 108    7.2089     6.7631     3.7545     4.6261     3.9276     4.5294 
   H 109    4.4179     3.6705     3.0091     4.2955     3.5917     2.0055 
   H 110    4.5210     3.6927     3.0542     4.2382     3.6350     1.6545 
   H 111    5.3809     4.5622     2.2007     3.3622     2.7749     0.8069 
   H 112    7.6823     7.4524     5.7752     6.6415     5.9542     6.4141 
   H 113    8.9643     8.0883     3.7759     3.3699     3.7574     3.4355 
   H 114    5.1156     4.9382     5.4081     6.6045     5.8127     5.3549 
   H 115    5.0162     4.6927     4.5508     5.7680     4.9729     4.4845 
   H 116    5.8927     5.5554     4.4336     5.5492     4.7737     4.6816 
   H 117    6.0447     5.5465     3.2287     4.3568     3.5755     3.5835 
   H 118    6.8308     6.3427     3.3008     4.2612     3.5280     3.9890 
   H 119    9.8426     8.9836     3.3596     2.4199     3.0828     3.7814 
   H 120   10.7192     9.8597     4.1077     3.0231     3.7600     4.6483 
   H 121   10.7757     9.9339     3.7750     2.5475     3.3355     4.6118 
   H 122    8.2614     7.5902     1.7615     2.0811     1.5768     3.2653 
   H 123    5.8092     5.5176     4.7461     5.8703     5.0932     4.9470 
   H 124    4.9500     4.6416     4.6461     5.8674     5.0719     4.5567 
   H 125    5.2103     4.7635     3.7695     4.9933     4.1972     3.7553 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    2.7884     0.0000 
   H  75    2.6368     0.3800     0.0000 
   H  76    0.7847     2.4530     2.2128     0.0000 
   H  77    1.5278     1.9445     1.6310     0.7970     0.0000 
   H  78    2.6626     4.8409     4.8527     3.4467     4.1665     0.0000 
   H  79    7.6334     9.0391     9.2037     8.4043     9.0277     5.0852 
   H  80    7.9959     9.5690     9.7134     8.7760     9.4338     5.3801 
   H  81    2.9907     4.9196     4.9721     3.7717     4.4489     0.5351 
   H  82    1.7448     3.5772     3.6064     2.4928     3.1110     1.2707 
   H  83    2.3293     4.3741     4.3980     3.1111     3.7966     0.4839 
   H  84    3.8661     6.1111     6.1265     4.6411     5.3893     1.2739 
   H  85    2.4726     5.2278     5.0296     2.8377     3.5759     2.8634 
   H  86    1.9319     4.5818     4.3544     2.1419     2.8376     3.0950 
   H  87    4.5085     5.8546     6.0020     5.2580     5.8408     2.2376 
   H  88    2.7481     3.3442     3.5224     3.3201     3.6896     2.3279 
   H  89    0.2762     2.6897     2.5732     0.9651     1.6363     2.5308 
   H  90    1.0516     2.9129     2.8976     1.7448     2.3293     1.9624 
   H  91    1.2691     3.8080     3.5730     1.3603     2.0570     3.1140 
   H  92    0.5092     3.0683     2.8644     0.7063     1.4982     2.9195 
   H  93    8.7610    10.5454    10.6624     9.5456    10.2451     6.1011 
   H  94    9.0312    10.9849    11.0760     9.8124    10.5411     6.3746 
   H  95    8.2164    10.2526    10.3274     8.9945     9.7337     5.5711 
   H  96    3.5690     4.3983     4.5830     4.2276     4.6783     2.2309 
   H  97    7.8358    10.3781    10.3434     8.5306     9.3263     5.5838 
   H  98    7.4993    10.1373    10.0718     8.1542     8.9508     5.4503 
   H  99    6.6792     9.2872     9.2306     7.3528     8.1498     4.5763 
   H 100    4.8567     4.8569     5.1378     5.3991     5.6814     3.8378 
   H 101    5.6142     5.6340     5.9223     6.1778     6.4752     4.3677 
   H 102    7.7548     9.8858     9.9424     8.5270     9.2790     5.1349 
   H 103    8.4938    10.7013    10.7455     9.2569    10.0215     5.9109 
   H 104    8.0783    10.4241    10.4387     8.8223     9.6026     5.5868 
   H 105    4.7160     5.2433     5.4773     5.3535     5.7578     3.2104 
   H 106    5.5319     6.1116     6.3507     6.1927     6.6205     3.7700 
   H 107    5.3003     6.2846     6.4811     6.0164     6.5320     3.2105 
   H 108    5.3265     6.1370     6.3516     6.0193     6.4967     3.3900 
   H 109    2.5082     4.9167     4.8882     3.2765     4.0356     0.5196 
   H 110    1.9011     4.5639     4.4726     2.6099     3.4001     1.3182 
   H 111    1.2843     3.7444     3.6848     2.0653     2.8053     1.3864 
   H 112    7.2042     8.1645     8.3786     7.9332     8.4613     4.9284 
   H 113    2.8611     1.8396     1.4673     2.1355     1.3414     5.4646 
   H 114    6.0511     7.8300     7.9357     6.8349     7.5198     3.4077 
   H 115    5.1906     6.9621     7.0627     5.9732     6.6498     2.5672 
   H 116    5.4406     6.8849     7.0305     6.2061     6.8207     2.9721 
   H 117    4.3656     5.6803     5.8295     5.1102     5.6843     2.1559 
   H 118    4.7857     5.7204     5.9160     5.4883     5.9860     2.8487 
   H 119    3.5248     0.9137     0.8982     3.0472     2.3745     5.7289 
   H 120    4.4011     1.7320     1.7732     3.9061     3.2032     6.5729 
   H 121    4.5146     1.7270     1.9418     4.1524     3.5507     6.4074 
   H 122    3.9407     3.6971     3.9800     4.3981     4.6031     3.5392 
   H 123    5.6965     7.1962     7.3370     6.4672     7.0954     3.1771 
   H 124    5.2566     7.0532     7.1508     6.0399     6.7218     2.6231 
   H 125    4.4855     6.1817     6.2858     5.2628     5.9172     1.9372 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.7549     0.0000 
   H  81    4.6619     5.0052     0.0000 
   H  82    5.9220     6.3239     1.3802     0.0000 
   H  83    5.3200     5.6668     0.6618     0.7971     0.0000 
   H  84    4.2613     4.4192     1.2914     2.5348     1.7378     0.0000 
   H  85    7.6609     7.7972     3.3976     3.0557     2.9499     3.4000 
   H  86    8.0905     8.2869     3.6070     2.9498     3.0557     3.8684 
   H  87    3.2146     3.7145     1.7138     2.7664     2.2986     2.1530 
   H  88    5.6952     6.2365     2.0851     1.4433     1.8956     3.3710 
   H  89    7.4413     7.8214     2.8222     1.5278     2.1653     3.7637 
   H  90    6.6992     7.1079     2.1523     0.7846     1.5278     3.2348 
   H  91    8.1965     8.4602     3.5754     2.6462     2.9532     4.0905 
   H  92    7.9659     8.2948     3.3043     2.1561     2.6463     4.0542 
   H  93    1.9896     1.2358     5.7988     7.1644     6.4486     4.9912 
   H  94    2.8096     2.0589     6.1344     7.5142     6.7624     5.1837 
   H  95    2.6828     2.0123     5.3628     6.7418     5.9756     4.3552 
   H  96    4.6481     5.2104     1.7885     1.9383     1.9604     2.9224 
   H  97    5.3272     4.8162     5.6604     6.8494     6.0667     4.3712 
   H  98    5.9524     5.5041     5.6085     6.6872     5.9322     4.3262 
   H  99    5.4117     5.0471     4.7319     5.8179     5.0588     3.4507 
   H 100    4.8620     5.5526     3.3768     3.4240     3.5633     4.4058 
   H 101    4.4776     5.2042     3.8696     4.1119     4.1527     4.7553 
   H 102    2.9387     2.3596     4.9706     6.3403     5.5596     3.8897 
   H 103    3.6344     2.9712     5.7816     7.1392     6.3504     4.6468 
   H 104    4.1778     3.5917     5.5343     6.8469     6.0500     4.3138 
   H 105    4.0512     4.7099     2.7030     3.0930     3.0289     3.5903 
   H 106    3.3788     4.0842     3.2381     3.8582     3.6749     3.8859 
   H 107    2.8343     3.4749     2.6781     3.5641     3.2146     3.1210 
   H 108    3.0979     3.7685     2.8549     3.6121     3.3425     3.4160 
   H 109    5.4558     5.7001     1.0501     1.4581     0.8215     1.3715 
   H 110    6.3317     6.5652     1.8411     1.5816     1.3609     2.1832 
   H 111    6.4269     6.7535     1.7653     0.8624     1.1132     2.5841 
   H 112    1.5561     2.3094     4.4227     5.4605     5.0259     4.4689 
   H 113   10.2037    10.6484     5.7091     4.3410     5.0701     6.7054 
   H 114    1.8760     1.9945     3.0710     4.4295     3.7267     2.4299 
   H 115    2.5537     2.8135     2.2031     3.5543     2.8623     1.7336 
   H 116    2.2079     2.6843     2.5041     3.7182     3.1495     2.4378 
   H 117    3.3829     3.8887     1.6250     2.6215     2.1852     2.1721 
   H 118    3.3726     3.9879     2.3144     3.0633     2.7880     2.9693 
   H 119    9.9397    10.4767     5.8246     4.4722     5.2676     7.0017 
   H 120   10.6385    11.2006     6.6452     5.3089     6.1059     7.8431 
   H 121   10.1518    10.7475     6.4097     5.1380     5.9274     7.6567 
   H 122    5.7640     6.4074     3.1903     2.7743     3.1547     4.4062 
   H 123    1.9371     2.3767     2.7327     3.9869     3.3875     2.5256 
   H 124    2.5245     2.7581     2.2732     3.6316     2.9302     1.7446 
   H 125    3.1607     3.5171     1.5020     2.8090     2.1620     1.4652 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.7971     0.0000 
   H  87    5.0924     5.3199     0.0000 
   H  88    4.4912     4.3198     2.5294     0.0000 
   H  89    2.6463     2.1561     4.2936     2.4748     0.0000 
   H  90    2.9532     2.6463     3.5240     1.7322     0.7971     0.0000 
   H  91    1.5279     0.7847     5.2512     3.8946     1.5278     2.1652 
   H  92    2.1653     1.5279     4.8916     3.2456     0.7846     1.5278 
   H  93    8.2416     8.8129     4.7256     7.2509     8.6124     7.9459 
   H  94    8.2712     8.8963     5.2575     7.7489     8.9052     8.2843 
   H  95    7.3981     8.0297     4.6344     7.0718     8.1002     7.5026 
   H  96    4.8784     4.8695     1.5445     1.0611     3.3113     2.5175 
   H  97    6.1886     6.9575     5.8406     7.7237     7.8188     7.4653 
   H  98    5.6550     6.4425     6.0432     7.6935     7.5117     7.2397 
   H  99    4.9527     5.7259     5.2134     6.8169     6.6802     6.3831 
   H 100    6.4468     6.3708     2.5168     2.1096     4.5826     3.8383 
   H 101    7.0839     7.0600     2.6871     2.8686     5.3421     4.5826 
   H 102    6.8328     7.4817     4.4189     6.7759     7.6520     7.0864 
   H 103    7.4005     8.0874     5.2937     7.6300     8.4058     7.8714 
   H 104    6.7856     7.5048     5.3123     7.4928     8.0154     7.5431 
   H 105    5.9769     6.0096     1.5930     2.0690     4.4543     3.6649 
   H 106    6.6115     6.7150     1.7346     2.9368     5.2763     4.4810 
   H 107    6.0731     6.2651     1.0000     2.9627     5.0646     4.2724 
   H 108    6.2493     6.3975     1.2644     2.8599     5.0809     4.2841 
   H 109    2.3633     2.6526     2.7291     2.7132     2.4271     2.0040 
   H 110    1.5891     1.7817     3.5536     3.0170     1.9044     1.7733 
   H 111    2.2090     2.0938     3.3971     2.2833     1.1872     0.8974 
   H 112    7.7343     8.0234     2.7280     4.8758     6.9759     6.1885 
   H 113    4.8191     4.0451     6.9925     4.6586     2.9418     3.5589 
   H 114    5.8217     6.2947     2.1120     4.5795     5.8918     5.2121 
   H 115    5.1202     5.5368     1.3732     3.7405     5.0252     4.3376 
   H 116    5.7204     6.0520     1.0303     3.5570     5.2417     4.4929 
   H 117    5.0180     5.2227     0.1758     2.3538     4.1469     3.3724 
   H 118    5.7029     5.8424     0.8423     2.3981     4.5437     3.7481 
   H 119    5.8826     5.1825     6.7628     4.2452     3.4697     3.7826 
   H 120    6.7438     6.0317     7.4962     4.9669     4.3461     4.6389 
   H 121    6.9518     6.2922     7.0796     4.5687     4.4074     4.5504 
   H 122    5.8211     5.6240     2.9536     1.3314     3.6647     2.9929 
   H 123    5.8682     6.2333     1.3446     3.8738     5.5044     4.7662 
   H 124    5.1398     5.5694     1.4799     3.8400     5.0948     4.4139 
   H 125    4.6723     5.0046     0.7956     2.9664     4.3054     3.5936 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.7971     0.0000 
   H  93    9.0813     9.0100     0.0000 
   H  94    9.2346     9.2378     0.8768     0.0000 
   H  95    8.3817     8.4067     1.2399     0.8768     0.0000 
   H  96    4.5809     4.0339     6.2604     6.8019     6.1683     0.0000 
   H  97    7.5383     7.8442     4.2176     3.6127     2.9802     7.1195 
   H  98    7.0751     7.4547     5.0107     4.4535     3.7714     7.1962 
   H  99    6.3218     6.6590     4.7372     4.3138     3.5301     6.3304 
   H 100    5.9932     5.3552     6.7364     7.4171     6.9266     1.6093 
   H 101    6.7212     6.1073     6.4223     7.1584     6.7496     2.2059 
   H 102    7.8611     7.9215     1.8127     1.4793     0.6196     5.9236 
   H 103    8.5180     8.6312     2.0938     1.3983     0.9589     6.7927 
   H 104    7.9893     8.1706     2.8835     2.2621     1.6582     6.7409 
   H 105    5.7375     5.1867     5.8663     6.5192     6.0033     1.1572 
   H 106    6.5001     5.9894     5.2870     6.0033     5.5782     1.9661 
   H 107    6.1433     5.7194     4.6264     5.2870     4.7989     1.9028 
   H 108    6.2304     5.7646     4.9431     5.6256     5.1595     1.8214 
   H 109    2.7605     2.6827     6.3446     6.5551     5.7257     2.7263 
   H 110    1.9075     1.9509     7.1743     7.3430     6.4977     3.3007 
   H 111    1.8647     1.5420     7.4873     7.7474     6.9322     2.7772 
   H 112    7.9789     7.6063     3.5395     4.3656     4.1857     3.8222 
   H 113    3.2929     2.8273    11.5048    11.8316    11.0355     5.7030 
   H 114    6.4690     6.3272     2.7366     3.1697     2.5225     3.6492 
   H 115    5.6608     5.4815     3.6133     4.0253     3.3314     2.8579 
   H 116    6.0765     5.7914     3.7114     4.2827     3.7183     2.5497 
   H 117    5.1332     4.7565     4.9013     5.4307     4.8027     1.3714 
   H 118    5.6758     5.2181     5.1091     5.7327     5.1935     1.3390 
   H 119    4.3978     3.7232    11.4582    11.8983    11.1642     5.2939 
   H 120    5.2474     4.5900    12.2125    12.6790    11.9607     5.9939 
   H 121    5.5127     4.7890    11.8043    12.3175    11.6342     5.5456 
   H 122    5.1501     4.4493     7.5379     8.1496     7.5727     1.5185 
   H 123    6.2903     6.0337     3.3887     3.9602     3.4059     2.8718 
   H 124    5.7071     5.5407     3.5332     3.9323     3.2318     2.9627 
   H 125    5.0504     4.8063     4.3807     4.8069     4.1070     2.1251 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    0.8768     0.0000 
   H  99    1.2400     0.8768     0.0000 
   H 100    8.3574     8.5409     7.6972     0.0000 
   H 101    8.4466     8.7085     7.8911     0.7970     0.0000 
   H 102    2.4752     3.2223     2.9270     6.8091     6.7030     0.0000 
   H 103    2.2195     3.0721     3.0230     7.6840     7.5662     0.8768 
   H 104    1.3516     2.1959     2.1859     7.7877     7.7590     1.2400 
   H 105    7.4286     7.6344     6.7996     0.9422     1.1755     5.8721 
   H 106    7.3254     7.6290     6.8330     1.4940     1.1731     5.5312 
   H 107    6.4504     6.7536     5.9615     2.1329     2.0137     4.7095 
   H 108    6.8324     7.1287     6.3316     1.7943     1.6312     5.0834 
   H 109    5.4615     5.2499     4.3871     4.3355     4.8811     5.2507 
   H 110    5.9352     5.6079     4.7806     4.8855     5.5034     5.9941 
   H 111    6.6618     6.3937     5.5474     4.2858     4.9665     6.4737 
   H 112    6.5984     7.1210     6.4681     3.6008     3.0828     4.3527 
   H 113   10.6661    10.2810     9.4858     6.4706     7.2651    10.5933 
   H 114    4.1692     4.5993     3.9059     4.4659     4.3932     2.3440 
   H 115    4.5271     4.8105     4.0243     3.8609     3.9206     3.0658 
   H 116    5.3093     5.6464     4.8797     3.2280     3.1677     3.5813 
   H 117    5.9609     6.1441     5.3072     2.4009     2.6161     4.5796 
   H 118    6.6299     6.8648     6.0430     1.7644     1.8491     5.0513 
   H 119   11.2376    10.9699    10.1281     5.6542     6.4141    10.7934 
   H 120   12.1012    11.8422    10.9983     6.1841     6.9120    11.6053 
   H 121   11.9860    11.7889    10.9292     5.5467     6.2408    11.3155 
   H 122    8.6380     8.7061     7.8372     1.1598     1.9429     7.3725 
   H 123    5.0965     5.4722     4.7296     3.5278     3.4301     3.2884 
   H 124    4.4272     4.7188     3.9381     3.9659     4.0197     2.9609 
   H 125    5.0735     5.2528     4.4192     3.2931     3.4821     3.8168 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    0.8768     0.0000 
   H 105    6.7478     6.8455     0.0000 
   H 106    6.3934     6.5982     0.8768     0.0000 
   H 107    5.5794     5.7464     1.2399     0.8768     0.0000 
   H 108    5.9514     6.1280     0.9570     0.5015     0.3834     0.0000 
   H 109    5.9858     5.5900     3.7274     4.2879     3.7126     3.9025 
   H 110    6.6870     6.2200     4.3889     5.0268     4.5166     4.6753 
   H 111    7.2208     6.8293     3.9227     4.6542     4.2786     4.3695 
   H 112    5.1174     5.5680     2.9442     2.1247     1.9305     2.0278 
   H 113   11.3464    10.9394     6.7018     7.5780     7.5984     7.5176 
   H 114    3.2200     3.3672     3.5282     3.2310     2.3832     2.7632 
   H 115    3.9361     3.9404     2.9215     2.8191     1.9431     2.3196 
   H 116    4.4560     4.5945     2.2932     2.0206     1.1540     1.5371 
   H 117    5.4534     5.4579     1.4926     1.7211     1.0554     1.2748 
   H 118    5.9273     6.0243     0.8228     0.9361     0.5651     0.5560 
   H 119   11.6053    11.3155     6.1000     6.9605     7.1701     7.0093 
   H 120   12.4260    12.1558     6.7166     7.5578     7.8366     7.6489 
   H 121   12.1557    11.9440     6.1572     6.9704     7.3245     7.1062 
   H 122    8.2472     8.2365     1.7188     2.5164     2.9343     2.6757 
   H 123    4.1604     4.3306     2.5985     2.2678     1.4230     1.8011 
   H 124    3.8307     3.8338     3.0261     2.9127     2.0361     2.4142 
   H 125    4.6793     4.6186     2.3818     2.4939     1.6786     2.0032 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110    0.8767     0.0000 
   H 111    1.2400     0.8768     0.0000 
   H 112    5.3898     6.2447     6.1245     0.0000 
   H 113    5.3625     4.7415     4.1256     9.5245     0.0000 
   H 114    3.7086     4.5714     4.7906     2.5748     8.7704     0.0000 
   H 115    2.9079     3.7819     3.9407     2.8036     7.8952     0.8768 
   H 116    3.4010     4.2708     4.2626     2.0341     7.9985     1.2400 
   H 117    2.6573     3.4655     3.2739     2.8526     6.8281     2.2810 
   H 118    3.3642     4.1252     3.8141     2.4860     7.0388     2.7073 
   H 119    5.7795     5.3705     4.5815     9.0343     1.6778     8.7437 
   H 120    6.6404     6.2457     5.4509     9.6608     2.2901     9.5149 
   H 121    6.5425     6.2580     5.4166     9.0908     2.9055     9.1482 
   H 122    3.9750     4.3431     3.6122     4.6372     5.3285     5.0539 
   H 123    3.5815     4.4567     4.4977     1.9679     8.2866     0.9635 
   H 124    2.9501     3.8217     4.0013     2.8355     7.9724     0.7984 
   H 125    2.3524     3.2245     3.2664     3.0673     7.1441     1.6499 

              H 115      H 116      H 117      H 118      H 119      H 120
              ------------------------------------------------------------------
   H 115    0.0000 
   H 116    0.8768     0.0000 
   H 117    1.5243     1.2050     0.0000 
   H 118    2.1095     1.4767     0.7971     0.0000 
   H 119    7.8758     7.7931     6.5882     6.6072     0.0000 
   H 120    8.6538     8.5238     7.3206     7.2795     0.8769     0.0000 
   H 121    8.3054     8.0950     6.9042     6.7793     1.2400     0.8768 
   H 122    4.3175     3.8689     2.7946     2.4288     4.4996     5.0534 
   H 123    0.8367     0.3238     1.5201     1.7880     8.1055     8.8406 
   H 124    0.1068     0.9494     1.6310     2.2129     7.9668     8.7474 
   H 125    0.7816     1.0502     0.8924     1.6344     7.0954     7.8721 

              H 121      H 122      H 123      H 124      H 125
              -------------------------------------------------------
   H 121    0.0000 
   H 122    4.4542     0.0000 
   H 123    8.4166     4.1902     0.0000 
   H 124    8.4035     4.4240     0.8768     0.0000 
   H 125    7.5274     3.6192     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3336338578
   O   2   -0.3771098662
   O   3   -0.3771122602
   O   4   -0.3582615739
   O   5   -0.4552592981
   O   6   -0.3772034768
   O   7   -0.2813657088
   O   8   -0.3892317101
   O   9   -0.2665997274
   O  10   -0.3909700367
   O  11   -0.2487169111
   O  12   -0.2966981801
   N  13   -0.2815402491
   C  14    0.1143954986
   C  15    0.0206052507
   C  16    0.0873768144
   C  17   -0.0161645427
   C  18    0.2401730027
   C  19    0.0872047636
   C  20   -0.0212049958
   C  21   -0.0377855999
   C  22   -0.0569867984
   C  23   -0.0200382896
   C  24    0.2760079178
   C  25   -0.0178957462
   C  26   -0.0442552347
   C  27    0.0846600316
   C  28    0.0813344055
   C  29   -0.0238862394
   C  30    0.1233176908
   C  31   -0.0293127676
   C  32    0.2882770968
   C  33    0.1288354054
   C  34   -0.0238378775
   C  35    0.0159243890
   C  36    0.0236247922
   C  37   -0.0783862556
   C  38   -0.0494344938
   C  39   -0.0370436571
   C  40   -0.0359781790
   C  41   -0.0620457593
   C  42    0.0681404419
   C  43    0.3284258022
   C  44   -0.0756156413
   C  45    0.0369131562
   C  46    0.0328292142
   C  47    0.0369131434
   C  48   -0.0563510029
   C  49    0.0356295838
   C  50   -0.0403215361
   C  51   -0.0748704152
   C  52    0.1425487649
   C  53   -0.0437592645
   C  54   -0.0428673849
   C  55    0.0369115977
   C  56   -0.0643561887
   H  57    0.0649070691
   H  58    0.0355422336
   H  59    0.0622558276
   H  60    0.0295350521
   H  61    0.0295350521
   H  62    0.0622535324
   H  63    0.0293637969
   H  64    0.0293637969
   H  65    0.0301962893
   H  66    0.0234205092
   H  67    0.0234205092
   H  68    0.0234205092
   H  69    0.0343836440
   H  70    0.0296598251
   H  71    0.0296598251
   H  72    0.0271705759
   H  73    0.0271705759
   H  74    0.0621645434
   H  75    0.0618963146
   H  76    0.0291043308
   H  77    0.0291043308
   H  78    0.0616454485
   H  79    0.0312495057
   H  80    0.0312495057
   H  81    0.0785334544
   H  82    0.0288478209
   H  83    0.0288478209
   H  84    0.2131989041
   H  85    0.0464743072
   H  86    0.0464743072
   H  87    0.0362300115
   H  88    0.0575469332
   H  89    0.0266468177
   H  90    0.0266468177
   H  91    0.0280364040
   H  92    0.0280364040
   H  93    0.0232518622
   H  94    0.0232518622
   H  95    0.0232518622
   H  96    0.0601227103
   H  97    0.0523627529
   H  98    0.0523627529
   H  99    0.0523627529
   H 100    0.0367046927
   H 101    0.0367046927
   H 102    0.0523627529
   H 103    0.0523627529
   H 104    0.0523627529
   H 105    0.0234467335
   H 106    0.0234467335
   H 107    0.0234467335
   H 108    0.0419897578
   H 109    0.0275515148
   H 110    0.0275515148
   H 111    0.0275515148
   H 112    0.0578478314
   H 113    0.2098879413
   H 114    0.0274359941
   H 115    0.0274359941
   H 116    0.0274359941
   H 117    0.0272285996
   H 118    0.0272285996
   H 119    0.0523627467
   H 120    0.0523627467
   H 121    0.0523627467
   H 122    0.2098047612
   H 123    0.0230055665
   H 124    0.0230055665
   H 125    0.0230055665


BOND ANGLES
  14    1   18   C3   O3   C3    119.999
  16    2   45   C3   O3   C3    119.992
  19    3   47   C3   O3   C3    119.998
  18    4   84   C3   O3   HO    120.001
  33    5   43   C3   O3   C2    120.001
  27    6   55   C3   O3   C3    119.998
  28    8  113   C3   O3   HO    119.998
  42   10  122   C3   O3   HO    119.991
  30   13   32   C3  Nam   C2    120.001
  30   13   35   C3  Nam   C3    120.001
  32   13   35   C2  Nam   C3    119.998
   1   14   16   O3   C3   C3     60.665
   1   14   19   O3   C3   C3    119.999
   1   14   57   O3   C3   HC    149.666
  16   14   19   C3   C3   C3     59.334
  16   14   57   C3   C3   HC    149.669
  19   14   57   C3   C3   HC     90.335
  17   15   18   C3   C3   C3    119.554
  17   15   22   C3   C3   C3     80.219
  17   15   58   C3   C3   HC    160.338
  18   15   22   C3   C3   C3    160.226
  18   15   58   C3   C3   HC     80.108
  22   15   58   C3   C3   HC     80.118
   2   16   14   O3   C3   C3    160.221
   2   16   17   O3   C3   C3     80.225
   2   16   59   O3   C3   HC     80.113
  14   16   17   C3   C3   C3    119.554
  14   16   59   C3   C3   HC     80.108
  17   16   59   C3   C3   HC    160.338
  15   17   16   C3   C3   C3    119.560
  15   17   60   C3   C3   HC    160.293
  15   17   61   C3   C3   HC     80.147
  16   17   60   C3   C3   HC     80.147
  16   17   61   C3   C3   HC    160.293
  60   17   61   HC   C3   HC     80.146
   1   18    4   O3   C3   O3     60.001
   1   18   15   O3   C3   C3     60.665
   1   18   24   O3   C3   C2    120.001
   4   18   15   O3   C3   C3    120.666
   4   18   24   O3   C3   C2    179.974
  15   18   24   C3   C3   C2     59.337
   3   19   14   O3   C3   C3    120.001
   3   19   20   O3   C3   C3    119.998
   3   19   62   O3   C3   HC     59.998
  14   19   20   C3   C3   C3    120.001
  14   19   62   C3   C3   HC     60.002
  20   19   62   C3   C3   HC    179.974
  19   20   21   C3   C3   C3    135.003
  19   20   63   C3   C3   HC     74.998
  19   20   64   C3   C3   HC    150.000
  21   20   63   C3   C3   HC    149.999
  21   20   64   C3   C3   HC     74.998
  63   20   64   HC   C3   HC     75.002
  20   21   31   C3   C3   C3     90.000
  20   21   41   C3   C3   C3    134.997
  20   21   65   C3   C3   HC     67.503
  31   21   41   C3   C3   C3    135.003
  31   21   65   C3   C3   HC    157.503
  41   21   65   C3   C3   HC     67.494
  15   22   66   C3   C3   HC     90.001
  15   22   67   C3   C3   HC    179.974
  15   22   68   C3   C3   HC     90.002
  66   22   67   HC   C3   HC     90.005
  66   22   68   HC   C3   HC    179.974
  67   22   68   HC   C3   HC     89.991
  25   23   26   C3   C3   C3    120.001
  25   23   37   C3   C3   C2    120.001
  25   23   69   C3   C3   HC     59.998
  26   23   37   C3   C3   C2    119.999
  26   23   69   C3   C3   HC    179.974
  37   23   69   C2   C3   HC     60.002
   7   24   18   O2   C2   C3    172.502
   7   24   32   O2   C2   C2     89.183
  18   24   32   C3   C2   C2     98.315
  23   25   27   C3   C3   C3    120.001
  23   25   70   C3   C3   HC    160.004
  23   25   71   C3   C3   HC     79.997
  27   25   70   C3   C3   HC     79.995
  27   25   71   C3   C3   HC    160.002
  70   25   71   HC   C3   HC     80.007
  23   26   29   C3   C3   C3    120.001
  23   26   72   C3   C3   HC     80.006
  23   26   73   C3   C3   HC    160.003
  29   26   72   C3   C3   HC    159.993
  29   26   73   C3   C3   HC     79.996
  72   26   73   HC   C3   HC     79.997
   6   27   25   O3   C3   C3    120.001
   6   27   28   O3   C3   C3    119.998
   6   27   74   O3   C3   HC     60.003
  25   27   28   C3   C3   C3    120.001
  25   27   74   C3   C3   HC    179.974
  28   27   74   C3   C3   HC     59.995
   8   28   27   O3   C3   C3    120.001
   8   28   29   O3   C3   C3    120.001
   8   28   75   O3   C3   HC     59.999
  27   28   29   C3   C3   C3    119.998
  27   28   75   C3   C3   HC     60.002
  29   28   75   C3   C3   HC    179.974
  26   29   28   C3   C3   C3    119.998
  26   29   76   C3   C3   HC     79.998
  26   29   77   C3   C3   HC    159.996
  28   29   76   C3   C3   HC    160.004
  28   29   77   C3   C3   HC     80.006
  76   29   77   HC   C3   HC     79.998
  13   30   34  Nam   C3   C3    120.001
  13   30   43  Nam   C3   C2    119.999
  13   30   78  Nam   C3   HC    179.974
  34   30   43   C3   C3   C2    120.001
  34   30   78   C3   C3   HC     59.999
  43   30   78   C2   C3   HC     60.001
  21   31   44   C3   C3   C2    135.000
  21   31   79   C3   C3   HC    149.999
  21   31   80   C3   C3   HC     74.998
  44   31   79   C2   C3   HC     75.001
  44   31   80   C2   C3   HC    150.002
  79   31   80   HC   C3   HC     75.002
   9   32   13   O2   C2  Nam    113.291
   9   32   24   O2   C2   C2    105.021
  13   32   24  Nam   C2   C2    141.687
   5   33   36   O3   C3   C3    119.998
   5   33   40   O3   C3   C2    109.999
   5   33   81   O3   C3   HC     54.990
  36   33   40   C3   C3   C2    130.003
  36   33   81   C3   C3   HC    174.988
  40   33   81   C2   C3   HC     55.009
  30   34   38   C3   C3   C3    120.001
  30   34   82   C3   C3   HC    160.004
  30   34   83   C3   C3   HC     79.997
  38   34   82   C3   C3   HC     79.995
  38   34   83   C3   C3   HC    160.002
  82   34   83   HC   C3   HC     80.007
  13   35   39  Nam   C3   C3    119.998
  13   35   85  Nam   C3   HC     79.995
  13   35   86  Nam   C3   HC    159.998
  39   35   85   C3   C3   HC    160.007
  39   35   86   C3   C3   HC     80.004
  85   35   86   HC   C3   HC     80.003
  33   36   42   C3   C3   C3    119.998
  33   36   48   C3   C3   C3    179.974
  33   36   87   C3   C3   HC     89.999
  42   36   48   C3   C3   C3     59.999
  42   36   87   C3   C3   HC    150.003
  48   36   87   C3   C3   HC     90.004
  23   37   40   C3   C2   C2    129.998
  23   37   88   C3   C2   HC    110.004
  40   37   88   C2   C2   HC    119.998
  34   38   39   C3   C3   C3    120.001
  34   38   89   C3   C3   HC    160.009
  34   38   90   C3   C3   HC     80.000
  39   38   89   C3   C3   HC     79.990
  39   38   90   C3   C3   HC    159.999
  89   38   90   HC   C3   HC     80.009
  35   39   38   C3   C3   C3    119.998
  35   39   91   C3   C3   HC     79.995
  35   39   92   C3   C3   HC    160.004
  38   39   91   C3   C3   HC    160.007
  38   39   92   C3   C3   HC     79.998
  91   39   92   HC   C3   HC     80.009
  33   40   37   C3   C2   C2    119.996
  33   40   50   C3   C2   C3    120.000
  37   40   50   C2   C2   C3    120.004
  21   41   93   C3   C3   HC     89.996
  21   41   94   C3   C3   HC    179.974
  21   41   95   C3   C3   HC     90.004
  93   41   94   HC   C3   HC     90.000
  93   41   95   HC   C3   HC    179.974
  94   41   95   HC   C3   HC     90.000
  10   42   36   O3   C3   C3    129.994
  10   42   46   O3   C3   C3    110.010
  10   42   96   O3   C3   HC     65.001
  36   42   46   C3   C3   C3    119.996
  36   42   96   C3   C3   HC     64.993
  46   42   96   C3   C3   HC    175.011
   5   43   11   O3   C2   O2    179.974
   5   43   30   O3   C2   C3    119.999
  11   43   30   O2   C2   C3     59.999
  31   44   51   C3   C2   C2    135.000
  31   44   53   C3   C2   C3    112.502
  51   44   53   C2   C2   C3    112.498
   2   45   97   O3   C3   HC     89.998
   2   45   98   O3   C3   HC    179.974
   2   45   99   O3   C3   HC     90.002
  97   45   98   HC   C3   HC     90.000
  97   45   99   HC   C3   HC    179.974
  98   45   99   HC   C3   HC     90.000
  42   46   52   C3   C3   C2    120.008
  42   46  100   C3   C3   HC     80.001
  42   46  101   C3   C3   HC    159.991
  52   46  100   C2   C3   HC    159.991
  52   46  101   C2   C3   HC     80.001
 100   46  101   HC   C3   HC     79.990
   3   47  102   O3   C3   HC     90.004
   3   47  103   O3   C3   HC    179.974
   3   47  104   O3   C3   HC     90.001
 102   47  103   HC   C3   HC     90.000
 102   47  104   HC   C3   HC    179.974
 103   47  104   HC   C3   HC     89.995
  36   48  105   C3   C3   HC     89.999
  36   48  106   C3   C3   HC    179.974
  36   48  107   C3   C3   HC     90.001
 105   48  106   HC   C3   HC     90.000
 105   48  107   HC   C3   HC    179.974
 106   48  107   HC   C3   HC     90.000
  51   49   52   C2   C3   C2    135.004
  51   49   54   C2   C3   C3    112.496
  51   49  108   C2   C3   HC    168.742
  52   49   54   C2   C3   C3    112.500
  52   49  108   C2   C3   HC     56.254
  54   49  108   C3   C3   HC     56.247
  40   50  109   C2   C3   HC     90.007
  40   50  110   C2   C3   HC    179.974
  40   50  111   C2   C3   HC     89.999
 109   50  110   HC   C3   HC     89.987
 109   50  111   HC   C3   HC    179.974
 110   50  111   HC   C3   HC     90.007
  44   51   49   C2   C2   C3    120.005
  44   51  112   C2   C2   HC    120.002
  49   51  112   C3   C2   HC    119.994
  12   52   46   O2   C2   C3    120.008
  12   52   49   O2   C2   C3    119.996
  46   52   49   C3   C2   C3    119.996
  44   53  114   C2   C3   HC     90.001
  44   53  115   C2   C3   HC    179.974
  44   53  116   C2   C3   HC     90.008
 114   53  115   HC   C3   HC     90.000
 114   53  116   HC   C3   HC    179.974
 115   53  116   HC   C3   HC     89.991
  49   54   56   C3   C3   C3    119.999
  49   54  117   C3   C3   HC    160.005
  49   54  118   C3   C3   HC     79.991
  56   54  117   C3   C3   HC     79.997
  56   54  118   C3   C3   HC    160.010
 117   54  118   HC   C3   HC     80.013
   6   55  119   O3   C3   HC     89.999
   6   55  120   O3   C3   HC    179.974
   6   55  121   O3   C3   HC     89.996
 119   55  120   HC   C3   HC     90.005
 119   55  121   HC   C3   HC    179.974
 120   55  121   HC   C3   HC     90.000
  54   56  123   C3   C3   HC     89.999
  54   56  124   C3   C3   HC    179.974
  54   56  125   C3   C3   HC     90.001
 123   56  124   HC   C3   HC     90.000
 123   56  125   HC   C3   HC    179.974
 124   56  125   HC   C3   HC     90.000


TORSION ANGLES
  18    1   14   16    179.974
  18    1   14   19    179.974
  18    1   14   57      0.026
  14    1   18    4      0.026
  14    1   18   15    179.974
  14    1   18   24    179.974
  14   16    2   45    179.974
  17   16    2   45      0.026
  59   16    2   45    179.974
  16    2   45   97    179.974
  16    2   45   98    179.974
  16    2   45   99      0.026
  14   19    3   47    179.974
  20   19    3   47      0.026
  62   19    3   47    179.974
  19    3   47  102      0.026
  19    3   47  103    179.974
  19    3   47  104    179.974
   1   18    4   84    179.974
  15   18    4   84    179.974
  24   18    4   84      0.026
  43    5   33   36    179.974
  43    5   33   40      0.026
  43    5   33   81      0.026
  33    5   43   11      0.026
  33    5   43   30      0.026
  25   27    6   55    179.974
  28   27    6   55      0.026
  74   27    6   55      0.026
  27    6   55  119      0.026
  27    6   55  120    179.974
  27    6   55  121    179.974
  27   28    8  113    179.974
  29   28    8  113      0.026
  75   28    8  113    179.974
  36   42   10  122    179.974
  46   42   10  122      0.026
  96   42   10  122    179.974
  32   13   30   34    179.974
  32   13   30   43      0.026
  32   13   30   78    179.974
  35   13   30   34      0.026
  35   13   30   43    179.974
  35   13   30   78      0.026
  30   13   32    9    179.974
  30   13   32   24      0.026
  35   13   32    9      0.026
  35   13   32   24    179.974
  30   13   35   39      0.026
  30   13   35   85    179.974
  30   13   35   86    179.974
  32   13   35   39    179.974
  32   13   35   85      0.026
  32   13   35   86      0.026
   1   14   16    2    179.974
   1   14   16   17      0.026
   1   14   16   59    179.974
  19   14   16    2      0.026
  19   14   16   17    179.974
  19   14   16   59      0.026
  57   14   16    2      0.026
  57   14   16   17    179.974
  57   14   16   59      0.026
   1   14   19    3      0.026
   1   14   19   20    179.974
   1   14   19   62      0.026
  16   14   19    3      0.026
  16   14   19   20    179.974
  16   14   19   62      0.026
  57   14   19    3    179.974
  57   14   19   20      0.026
  57   14   19   62    179.974
  18   15   17   16      0.026
  18   15   17   60    179.974
  18   15   17   61    179.974
  22   15   17   16    179.974
  22   15   17   60      0.026
  22   15   17   61      0.026
  58   15   17   16    179.974
  58   15   17   60      0.026
  58   15   17   61      0.026
  17   15   18    1      0.026
  17   15   18    4      0.026
  17   15   18   24    179.974
  22   15   18    1    179.974
  22   15   18    4    179.974
  22   15   18   24      0.026
  58   15   18    1    179.974
  58   15   18    4    179.974
  58   15   18   24      0.026
  17   15   22   66      0.026
  17   15   22   67    179.974
  17   15   22   68    179.974
  18   15   22   66    179.974
  18   15   22   67      0.026
  18   15   22   68      0.026
  58   15   22   66    179.974
  58   15   22   67      0.026
  58   15   22   68      0.026
   2   16   17   15    179.974
   2   16   17   60      0.026
   2   16   17   61      0.026
  14   16   17   15      0.026
  14   16   17   60    179.974
  14   16   17   61    179.974
  59   16   17   15    179.974
  59   16   17   60      0.026
  59   16   17   61      0.026
   1   18   24    7      0.026
   1   18   24   32    179.974
   4   18   24    7    179.974
   4   18   24   32      0.026
  15   18   24    7      0.026
  15   18   24   32    179.974
   3   19   20   21      0.026
   3   19   20   63    179.974
   3   19   20   64    179.974
  14   19   20   21    179.974
  14   19   20   63      0.026
  14   19   20   64      0.026
  62   19   20   21      0.026
  62   19   20   63    179.974
  62   19   20   64    179.974
  19   20   21   31    179.974
  19   20   21   41      0.026
  19   20   21   65      0.026
  63   20   21   31      0.026
  63   20   21   41    179.974
  63   20   21   65    179.974
  64   20   21   31      0.026
  64   20   21   41    179.974
  64   20   21   65    179.974
  20   21   31   44      0.026
  20   21   31   79    179.974
  20   21   31   80    179.974
  41   21   31   44    179.974
  41   21   31   79      0.026
  41   21   31   80      0.026
  65   21   31   44      0.026
  65   21   31   79    179.974
  65   21   31   80    179.974
  20   21   41   93    179.974
  20   21   41   94    179.974
  20   21   41   95      0.026
  31   21   41   93      0.026
  31   21   41   94      0.026
  31   21   41   95    179.974
  65   21   41   93    179.974
  65   21   41   94    179.974
  65   21   41   95      0.026
  26   23   25   27      0.026
  26   23   25   70    179.974
  26   23   25   71    179.974
  37   23   25   27    179.974
  37   23   25   70      0.026
  37   23   25   71      0.026
  69   23   25   27    179.974
  69   23   25   70      0.026
  69   23   25   71      0.026
  25   23   26   29      0.026
  25   23   26   72    179.974
  25   23   26   73    179.974
  37   23   26   29    179.974
  37   23   26   72      0.026
  37   23   26   73      0.026
  69   23   26   29      0.026
  69   23   26   72    179.974
  69   23   26   73    179.974
  25   23   37   40    179.974
  25   23   37   88      0.026
  26   23   37   40      0.026
  26   23   37   88    179.974
  69   23   37   40    179.974
  69   23   37   88      0.026
   7   24   32    9      0.026
   7   24   32   13    179.974
  18   24   32    9    179.974
  18   24   32   13      0.026
  23   25   27    6    179.974
  23   25   27   28      0.026
  23   25   27   74      0.026
  70   25   27    6      0.026
  70   25   27   28    179.974
  70   25   27   74    179.974
  71   25   27    6      0.026
  71   25   27   28    179.974
  71   25   27   74    179.974
  23   26   29   28      0.026
  23   26   29   76    179.974
  23   26   29   77    179.974
  72   26   29   28    179.974
  72   26   29   76      0.026
  72   26   29   77      0.026
  73   26   29   28    179.974
  73   26   29   76      0.026
  73   26   29   77      0.026
   6   27   28    8      0.026
   6   27   28   29    179.974
   6   27   28   75      0.026
  25   27   28    8    179.974
  25   27   28   29      0.026
  25   27   28   75    179.974
  74   27   28    8      0.026
  74   27   28   29    179.974
  74   27   28   75      0.026
   8   28   29   26    179.974
   8   28   29   76      0.026
   8   28   29   77      0.026
  27   28   29   26      0.026
  27   28   29   76    179.974
  27   28   29   77    179.974
  75   28   29   26    180.000
  75   28   29   76    180.000
  75   28   29   77    180.000
  13   30   34   38      0.026
  13   30   34   82    179.974
  13   30   34   83    179.974
  43   30   34   38    179.974
  43   30   34   82      0.026
  43   30   34   83      0.026
  78   30   34   38    179.974
  78   30   34   82      0.026
  78   30   34   83      0.026
  13   30   43    5    179.974
  13   30   43   11      0.026
  34   30   43    5      0.026
  34   30   43   11    179.974
  78   30   43    5      0.026
  78   30   43   11    179.974
  21   31   44   51    179.974
  21   31   44   53      0.026
  79   31   44   51      0.026
  79   31   44   53    179.974
  80   31   44   51      0.026
  80   31   44   53    179.974
   5   33   36   42    179.974
   5   33   36   48    179.974
   5   33   36   87      0.026
  40   33   36   42      0.026
  40   33   36   48      0.026
  40   33   36   87    179.974
  81   33   36   42    179.974
  81   33   36   48    179.974
  81   33   36   87      0.026
   5   33   40   37    179.974
   5   33   40   50      0.026
  36   33   40   37      0.026
  36   33   40   50    179.974
  81   33   40   37    179.974
  81   33   40   50      0.026
  30   34   38   39      0.026
  30   34   38   89    179.974
  30   34   38   90    179.974
  82   34   38   39    179.974
  82   34   38   89      0.026
  82   34   38   90      0.026
  83   34   38   39    179.974
  83   34   38   89      0.026
  83   34   38   90      0.026
  13   35   39   38      0.026
  13   35   39   91    179.974
  13   35   39   92    179.974
  85   35   39   38    179.974
  85   35   39   91      0.026
  85   35   39   92      0.026
  86   35   39   38    179.974
  86   35   39   91      0.026
  86   35   39   92      0.026
  33   36   42   10      0.026
  33   36   42   46    179.974
  33   36   42   96      0.026
  48   36   42   10    179.974
  48   36   42   46      0.026
  48   36   42   96    179.974
  87   36   42   10    179.974
  87   36   42   46      0.026
  87   36   42   96    179.974
  33   36   48  105      0.026
  33   36   48  106      0.026
  33   36   48  107    179.974
  42   36   48  105      0.026
  42   36   48  106      0.026
  42   36   48  107    179.974
  87   36   48  105    179.974
  87   36   48  106    179.974
  87   36   48  107      0.026
  23   37   40   33    179.974
  23   37   40   50      0.026
  88   37   40   33      0.026
  88   37   40   50    179.974
  34   38   39   35      0.026
  34   38   39   91    179.974
  34   38   39   92    179.974
  89   38   39   35    179.974
  89   38   39   91      0.026
  89   38   39   92      0.026
  90   38   39   35    179.974
  90   38   39   91      0.026
  90   38   39   92      0.026
  33   40   50  109      0.026
  33   40   50  110      0.026
  33   40   50  111    179.974
  37   40   50  109    179.974
  37   40   50  110    179.974
  37   40   50  111      0.026
  10   42   46   52    179.974
  10   42   46  100      0.026
  10   42   46  101      0.026
  36   42   46   52      0.026
  36   42   46  100    179.974
  36   42   46  101    179.974
  96   42   46   52    179.974
  96   42   46  100      0.026
  96   42   46  101      0.026
  31   44   51   49    179.974
  31   44   51  112      0.026
  53   44   51   49      0.026
  53   44   51  112    179.974
  31   44   53  114      0.026
  31   44   53  115    179.974
  31   44   53  116    179.974
  51   44   53  114    179.974
  51   44   53  115      0.026
  51   44   53  116      0.026
  42   46   52   12    179.974
  42   46   52   49      0.026
 100   46   52   12      0.026
 100   46   52   49    179.974
 101   46   52   12      0.026
 101   46   52   49    179.974
  52   49   51   44    179.974
  52   49   51  112      0.026
  54   49   51   44      0.026
  54   49   51  112    179.974
 108   49   51   44      0.026
 108   49   51  112    179.974
  51   49   52   12      0.026
  51   49   52   46    179.974
  54   49   52   12    179.974
  54   49   52   46      0.026
 108   49   52   12    179.974
 108   49   52   46      0.026
  51   49   54   56      0.026
  51   49   54  117    179.974
  51   49   54  118    179.974
  52   49   54   56    179.974
  52   49   54  117      0.026
  52   49   54  118      0.026
 108   49   54   56    179.974
 108   49   54  117      0.026
 108   49   54  118      0.026
  49   54   56  123      0.026
  49   54   56  124      0.026
  49   54   56  125    179.974
 117   54   56  123    179.974
 117   54   56  124    179.974
 117   54   56  125      0.026
 118   54   56  123    179.974
 118   54   56  124    179.974
 118   54   56  125      0.026


CHIRAL ATOMS
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026
 118   54   56  125      0.026