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1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide
1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide ID: AN-41692
CAS:56-59-7
Supplier:AN PharmaTech Co Ltd

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SMILES:S1SCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(CCC2)C(=O)NC(CCCCN)C(=O)NCC(=O)N)C1)CC(=O)N)CCC(=O)N)Cc1ccccc1)Cc1ccccc1	5956
FORMULA: C46H65N13O11S2
MASS: 1040.2188
EXACT MASS: 1039.4367920
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.0001     0.0000 
   O   3    4.6357     5.4404     0.0000 
   O   4    3.4640     4.3589     1.3621     0.0000 
   O   5    7.5981     8.1459     3.6056     4.9083     0.0000 
   O   6    3.6055     4.5826     2.1111     1.0000     5.7152     0.0000 
   O   7    5.1961     6.0828     5.6541     4.5826     9.1966     3.6055 
   O   8    4.5826     5.5678     2.3127     1.7321     5.7480     1.0001 
   O   9    5.5678     6.0000     8.3190     7.0000    11.9075     6.2450 
   O  10    8.6338     8.7861     6.2450     7.1982     3.6055     8.1776 
   O  11    6.2450     6.0828    10.3556     9.0000    13.7061     8.5440 
   O  12    2.9930     2.3293     7.6285     6.4286    10.4722     6.4192 
   O  13    7.5498     8.1854     9.0879     7.9372    12.6536     7.0000 
   N  14    2.9999     3.6055     2.0886     1.7320     4.5981     2.6457 
   N  15    5.6581     6.2772     1.7321     2.9449     2.0000     3.8169 
   N  16    2.0000     3.0000     3.3576     2.0000     6.8179     1.7320 
   N  17    7.4302     7.7806     4.3589     5.4404     1.7320     6.3832 
   N  18    3.4641     4.3589     4.7409     3.4641     8.3444     2.6457 
   N  19    4.0000     4.5826     6.6253     5.2914    10.1990     4.5825 
   N  20    6.5151     6.3207     6.2450     6.5721     5.5678     7.5374 
   N  21    5.1962     5.2915     8.9118     7.5498    12.3708     6.9999 
   N  22    3.6056     3.4641     7.8879     6.5574    11.1307     6.2449 
   N  23    6.0000     7.0000     3.8525     3.4641     6.9274     2.6458 
   N  24    1.7321     2.0000     5.8992     4.5826     9.1378     4.3589 
   N  25    9.9796    10.2382     6.9282     8.0700     3.6055     8.9947 
   N  26    7.9372     8.7178     8.5307     7.5498    11.9706     6.5574 
   C  27    3.9958     4.5586     1.7321     2.0886     3.6056     3.0883 
   C  28    4.3396     4.7075     2.6768     3.0609     3.5686     4.0554 
   C  29    3.6928     3.9028     3.3318     3.3318     4.5513     4.2636 
   C  30    2.7494     3.0936     3.0608     2.6767     5.0902     3.5129 
   C  31    4.7071     5.3784     1.0000     1.9909     3.0000     2.9191 
   C  32    2.6457     3.4641     1.9908     1.0000     5.1687     1.7320 
   C  33    1.7320     2.6458     2.9449     1.7320     6.1572     2.0000 
   C  34    5.9735     6.4601     2.6458     3.7123     1.7320     4.6512 
   C  35    1.0000     1.7321     3.7122     2.6457     6.5981     2.9999 
   C  36    5.4307     5.7954     3.0000     3.7656     2.6457     4.7592 
   C  37    6.0133     6.2382     4.0000     4.7210     2.9999     5.7196 
   C  38    6.9671     7.4303     3.4642     4.6358     0.9999     5.5390 
   C  39    2.9999     4.0000     3.0275     1.7320     6.6227     1.0000 
   C  40    3.6055     4.5826     3.8428     2.6457     7.4453     1.7320 
   C  41    5.7419     5.8111     4.5826     5.0681     4.0000     6.0605 
   C  42    4.5825     5.5677     3.9571     3.0000     7.4705     2.0000 
   C  43    6.5297     6.4883     5.5678     6.0658     4.5825     7.0566 
   C  44    4.5826     5.2915     6.4642     5.1961    10.0696     4.3589 
   C  45    4.3589     5.1962     5.5747     4.3589     9.1761     3.4641 
   C  46    8.4301     8.7758     5.1962     6.3489     2.0000     7.2659 
   C  47    5.5678     6.2450     7.3067     6.0827    10.9073     5.1961 
   C  48    1.7321     1.0000     6.3488     5.1961     9.1406     5.2915 
   C  49    5.0000     6.0000     3.3090     2.6458     6.6792     1.7321 
   C  50    4.3589     4.5826     7.9191     6.5574    11.3948     6.0000 
   C  51    2.0000     1.7320     6.5504     5.2915     9.5981     5.1961 
   C  52    4.5826     5.0000     7.5897     6.2450    11.1453     5.5677 
   C  53    4.5827     4.3589     8.8842     7.5498    12.1280     7.2111 
   C  54    6.2450     7.0000     7.3675     6.2450    10.9245     5.2915 
   C  55    3.3612     3.5987     7.0980     5.7383    10.5127     5.2732 
   C  56    8.9852     9.2381     6.0828     7.1705     3.0000     8.1152 
   C  57    5.2916     5.1962     9.3557     8.0000    12.7146     7.5498 
   C  58    3.0000     2.6457     7.5244     6.2449    10.5981     6.0827 
   C  59    5.0001     4.5826     9.4887     8.1853    12.5981     7.9372 
   C  60    3.0654     3.0281     7.2886     5.9565    10.5491     5.6472 
   C  61    7.2111     7.9373     8.2995     7.2111    11.8287     6.2450 
   C  62    6.0000     5.5677    10.4759     9.1651    13.5981     8.8881 
   C  63    2.1665     2.0297     6.6176     5.3298     9.7446     5.1670 
   C  64    3.8983     3.6658     8.2581     6.9356    11.4618     6.6458 
   C  65    6.5575     6.2450    10.8787     9.5393    14.1238     9.1651 
   C  66    6.5575     6.0000    11.1289     9.8488    14.1256     9.6436 
   C  67    2.4067     1.8271     7.0380     5.8274     9.9360     5.8122 
   C  68    4.0368     3.5577     8.5987     7.3250    11.6250     7.1590 
   C  69    3.4048     2.7581     8.0378     6.8251    10.9002     6.7866 
   C  70    7.5499     7.2111    11.8767    10.5356    15.1220    10.1488 
   C  71    7.5499     7.0000    12.1063    10.8166    15.1238    10.5830 
   C  72    8.0001     7.5499    12.4565    11.1355    15.5981    10.8166 
   H  73    3.7536     4.4692     1.1194     1.2506     3.9659     2.2496 
   H  74    4.7501     5.0161     3.2404     3.6808     3.5567     4.6754 
   H  75    4.8742     5.2922     2.5190     3.1768     2.9486     4.1746 
   H  76    3.5013     3.5602     3.8801     3.7316     5.1333     4.6109 
   H  77    4.2474     4.3739     3.7317     3.8802     4.4266     4.8339 
   H  78    2.1431     2.5698     3.1769     2.5190     5.5761     3.2322 
   H  79    2.6401     2.7836     3.6808     3.2403     5.5564     4.0224 
   H  80    2.5044     3.4601     2.4297     1.0828     5.8910     1.1500 
   H  81    6.1219     6.7881     1.8397     3.1702     1.7733     3.9449 
   H  82    6.5205     7.0873     2.6216     3.8748     1.0828     4.7266 
   H  83    1.0812     1.4155     4.1023     3.1512     6.7349     3.5888 
   H  84    1.5967     2.1829     3.3061     2.4059     6.0197     2.9561 
   H  85    4.9608     5.4008     2.4267     3.1456     2.8113     4.1397 
   H  86    4.9829     5.2794     3.1670     3.7161     3.2656     4.7155 
   H  87    1.7732     2.7431     3.9771     2.6199     7.4195     2.2900 
   H  88    6.5556     6.7281     4.5876     5.3391     3.1671     6.3372 
   H  89    6.4325     6.7219     3.9400     4.8178     2.4266     5.8035 
   H  90    4.2394     5.1790     4.5935     3.4601     8.1757     2.5045 
   H  91    5.1679     5.2887     4.0631     4.4745     3.9399     5.4624 
   H  92    5.4486     5.4254     4.8385     5.1669     4.5875     6.1399 
   H  93    7.1508     7.4331     4.4726     5.4415     2.2900     6.4140 
   H  94    5.1956     6.1774     4.3330     3.4977     7.7556     2.5068 
   H  95    4.6338     5.5908     4.5312     3.4977     8.0702     2.5068 
   H  96    2.9435     3.7980     4.8526     3.5191     8.4273     2.8291 
   H  97    7.1298     7.0590     6.1176     6.6628     4.8384     7.6565 
   H  98    6.8171     6.8546     5.3984     6.0280     4.0630     7.0272 
   H  99    4.9267     5.5157     7.2431     5.9475    10.8437     5.1500 
   H 100    9.0119     9.3769     5.6148     6.8171     2.1943     7.7086 
   H 101    8.3347     8.7471     4.8211     6.0360     1.4332     6.9186 
   H 102    6.1176     6.7558     7.9173     6.7003    11.5152     5.8077 
   H 103    5.3983     5.9981     7.5454     6.2747    11.1508     5.4394 
   H 104    2.3452     1.5968     6.9682     5.8077     9.7422     5.8749 
   H 105    2.0296     1.0813     6.5138     5.4395     9.1133     5.6350 
   H 106    4.1961     4.2347     8.1480     6.7910    11.5277     6.3411 
   H 107    3.3800     3.9755     6.1908     4.8398     9.7339     4.2028 
   H 108    2.5343     2.5045     6.8331     5.5156    10.0490     5.2652 
   H 109    7.0757     6.8367     6.8429     7.1906     5.9770     8.1570 
   H 110    6.0083     5.7637     6.1257     6.3275     5.8192     7.2681 
   H 111    4.0772     3.7111     8.5551     7.2541    11.6737     7.0230 
   H 112    5.7556     6.5507     6.7482     5.6266    10.3087     4.6716 
   H 113    6.5415     7.3456     7.2573     6.2098    10.7661     5.2294 
   H 114    2.7689     3.0879     6.5078     5.1513     9.9015     4.7292 
   H 115    3.4766     3.8703     6.8384     5.4769    10.3237     4.9250 
   H 116    5.7415     5.8808     9.2940     7.9350    12.7944     7.3296 
   H 117    5.1440     4.6147     9.7147     8.4393    12.7211     8.2566 
   H 118    4.4225     3.9716     8.9551     7.6679    12.0176     7.4663 
   H 119    3.8024     3.8121     7.8553     6.5046    11.1951     6.1021 
   H 120    6.3327     7.3297     3.6805     3.5192     6.5323     2.8292 
   H 121    6.3328     7.3297     4.4653     4.0131     7.5358     3.1408 
   H 122    1.2347     1.7733     5.2844     3.9754     8.5207     3.7979 
   H 123    2.2901     2.6200     6.1675     4.8212     9.5100     4.4726 
   H 124   10.3542    10.5645     7.4716     8.5812     4.2100     9.5199 
   H 125   10.2495    10.5591     6.9559     8.1548     3.4848     9.0497 
   H 126    1.6498     1.7600     6.0061     4.7123     9.1721     4.5510 
   H 127    4.4426     4.2653     8.6951     7.3560    11.9632     7.0007 
   H 128    6.3471     6.1257    10.5463     9.1959    13.8578     8.7718 
   H 129    6.3470     5.7152    10.9610     9.7099    13.8608     9.5668 
   H 130    8.5255     9.2900     9.1351     8.1660    12.5568     7.1725 
   H 131    7.8437     8.6686     8.1177     7.1975    11.5064     6.1987 
   H 132    2.1216     1.3536     6.7361     5.5856     9.4989     5.6734 
   H 133    4.6385     4.1143     9.2144     7.9438    12.2155     7.7772 
   H 134    3.7281     2.9576     8.3541     7.1867    11.0804     7.2163 
   H 135    7.9350     7.6540    12.1660    10.8149    15.4705    10.3790 
   H 136    7.9351     7.3297    12.5273    11.2554    15.4732    11.0591 
   H 137    8.6201     8.1660    13.0716    11.7483    16.2181    11.4194 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.4641     0.0000 
   O   9    3.6055     6.5575     0.0000 
   O  10   11.7797     8.5569    13.8402     0.0000 
   O  11    6.9282     9.1652     3.6055    14.8399     0.0000 
   O  12    6.7965     7.3307     5.3574    10.9933     4.1778     0.0000 
   O  13    3.4641     6.9282     2.6458    15.1097     6.0000     7.9149 
   N  14    6.0000     3.4641     7.8102     6.0338     9.1651     5.9089 
   N  15    7.3851     4.0225     9.9387     4.5826    11.7143     8.5856 
   N  16    3.6055     2.6458     5.1962     8.6740     7.0000     4.6927 
   N  17    9.9830     6.6645    12.3052     2.0000    13.6705    10.0882 
   N  18    1.7320     3.0000     3.6056    10.5525     6.2450     5.2707 
   N  19    2.6457     5.0000     1.7321    12.1152     4.3590     4.5250 
   N  20   10.8532     8.2649    12.0691     3.4641    12.3410     8.2478 
   N  21    5.1961     7.5498     2.0000    13.8151     1.7321     3.9545 
   N  22    5.5677     7.0000     3.4641    12.1958     2.6458     1.9696 
   N  23    3.0000     1.7320     6.5575    10.0313     9.6437     8.4941 
   N  24    4.5826     5.1962     4.0000    10.3593     4.5826     2.2770 
   N  25   12.5797     9.2020    14.9498     1.7321    16.2230    12.5008 
   N  26    3.0000     6.2450     4.0000    14.7289     7.5498     8.8786 
   C  27    6.6373     3.7046     8.7083     5.1961    10.1619     6.8774 
   C  28    7.5555     4.7032     9.4142     4.4263    10.5836     7.0294 
   C  29    7.5555     5.0581     9.0387     4.9418     9.9074     6.1917 
   C  30    6.6373     4.3965     8.0389     5.9003     8.9913     5.4200 
   C  31    6.5208     3.2789     8.9595     5.2914    10.7196     7.6639 
   C  32    5.0000     2.6458     6.9282     6.9618     8.5440     5.6387 
   C  33    4.5826     3.0000     6.0828     7.7575     7.5499     4.7056 
   C  34    8.2518     4.9582    10.6229     3.6055    12.1613     8.7894 
   C  35    5.2915     4.0000     6.2450     7.7350     7.2111     3.9510 
   C  36    8.3441     5.2494    10.4119     3.4640    11.6727     8.1128 
   C  37    9.2830     6.2417    11.2015     2.6457    12.2442     8.5064 
   C  38    9.1165     5.7457    11.5910     3.0000    13.1610     9.7587 
   C  39    3.0000     1.7321     5.2915     8.8648     7.5498     5.6173 
   C  40    2.0000     2.0000     4.5826     9.8308     7.2111     5.8680 
   C  41    9.5240     6.7031    11.1371     3.0000    11.8859     7.9951 
   C  42    1.7320     1.7321     5.0000    10.1485     7.9372     6.8531 
   C  43   10.5004     7.7029    12.0043     2.6457    12.5676     8.5711 
   C  44    1.7320     4.5826     2.0000    12.2526     5.1962     5.4779 
   C  45    1.0000     3.6056     3.0000    11.5072     6.0828     5.8017 
   C  46   10.8480     7.4730    13.2637     1.7320    14.6697    11.0793 
   C  47    2.0000     5.2915     1.7321    13.1980     5.2915     6.2359 
   C  48    6.2450     6.2450     5.5678     9.7421     5.1962     1.3316 
   C  49    2.6458     1.0000     6.0000     9.5540     8.8882     7.5245 
   C  50    4.3589     6.5575     1.7320    12.9284     2.6458     3.6457 
   C  51    5.5677     6.0828     4.5826    10.4865     4.3589     1.2855 
   C  52    3.4641     6.0000     1.0000    12.9419     3.4641     4.4523 
   C  53    6.2450     7.9373     3.6056    13.1320     1.7320     2.4954 
   C  54    1.7320     5.1962     2.6458    13.4363     6.2450     7.1707 
   C  55    4.2400     5.9292     2.4953    11.9500     3.2737     2.9415 
   C  56   11.7145     8.3814    13.9997     1.0000    15.2272    11.5018 
   C  57    6.0828     8.1854     3.0000    13.9108     1.0000     3.4794 
   C  58    6.0000     6.9282     4.3589    11.4315     3.4641     1.0000 
   C  59    7.2111     8.7178     4.5826    13.3455     2.0000     2.3864 
   C  60    5.1294     6.4124     3.4114    11.6866     3.1848     1.9570 
   C  61    2.6457     6.0828     3.0000    14.4081     6.5575     7.9560 
   C  62    7.9372     9.6437     5.0000    14.3113     1.7320     3.3230 
   C  63    5.3186     6.0227     4.2266    10.7346     4.1061     1.4804 
   C  64    5.9721     7.4113     3.7179    12.4374     2.4191     1.9092 
   C  65    7.8102     9.8489     4.5826    15.0291     1.0000     4.1136 
   C  66    8.8881    10.4403     6.0000    14.6105     2.6457     3.6756 
   C  67    6.2945     6.7258     5.1260    10.5832     4.3916     0.6072 
   C  68    6.8555     7.9932     4.7153    12.3071     2.8771     1.3499 
   C  69    6.9982     7.6840     5.3348    11.4070     3.8723     0.4288 
   C  70    8.6602    10.8166     5.2915    15.9870     1.7320     5.0268 
   C  71    9.6437    11.3579     6.5575    15.5942     3.0000     4.6752 
   C  72    9.5394    11.5326     6.2450    16.2554     2.6458     5.2666 
   H  73    5.8250     2.8596     8.0594     5.9659     9.7459     6.7278 
   H  74    8.1671     5.3161     9.9513     3.9119    10.9878     7.3112 
   H  75    7.7471     4.7094     9.7989     4.0775    11.1063     7.6190 
   H  76    7.7471     5.4630     8.9826     5.2261     9.6274     5.7912 
   H  77    8.1671     5.5925     9.6435     4.4166    10.4245     6.6191 
   H  78    6.1535     4.1757     7.4307     6.5194     8.3881     4.8975 
   H  79    6.9769     4.9399     8.1135     6.0297     8.8102     5.0734 
   H  80    4.0771     2.1500     6.0723     7.8769     7.9261     5.4099 
   H  81    7.4306     3.9952    10.1565     4.8212    12.0859     9.0790 
   H  82    8.2681     4.8609    10.8715     3.9271    12.6241     9.4099 
   H  83    5.8749     4.5875     6.6108     7.5709     7.2795     3.7374 
   H  84    5.6351     3.9400     6.8165     7.1209     7.8279     4.4761 
   H  85    7.7242     4.6454     9.8296     4.0761    11.1846     7.7291 
   H  86    8.2453     5.3098    10.1209     3.7220    11.2262     7.5820 
   H  87    3.4849     3.1408     4.6695     9.1719     6.3801     4.2026 
   H  88    9.9030     6.8462    11.7980     2.0783    12.7675     8.9649 
   H  89    9.4004     6.2349    11.4892     2.3874    12.6767     9.0135 
   H  90    1.1500     2.5343     4.0771    10.6568     7.0230     6.2010 
   H  91    8.9089     6.1298    10.5295     3.4977    11.3463     7.5142 
   H  92    9.5105     6.8521    10.9290     3.4977    11.5079     7.5480 
   H  93   10.0187     6.7840    12.1832     1.7732    13.3950     9.7183 
   H  94    1.6279     2.0295     5.1441    10.5673     8.2567     7.4008 
   H  95    1.1267     2.3451     4.4225    10.6835     7.4664     6.6755 
   H  96    2.2900     3.3533     3.4849    10.4424     5.8142     4.6514 
   H  97   11.1145     8.2840    12.6175     2.3874    13.1307     9.1025 
   H  98   10.5389     7.6072    12.2168     2.0783    12.9360     8.9981 
   H  99    2.5045     5.4197     1.1500    12.9134     4.4802     5.3362 
   H 100   11.2663     7.8556    13.7703     2.0296    15.2452    11.6850 
   H 101   10.4710     7.0586    13.0043     2.3451    14.5504    11.0677 
   H 102    2.5068     5.8749     1.6278    13.8177     5.2293     6.5888 
   H 103    2.5068     5.6350     1.1267    13.3017     4.6716     5.7931 
   H 104    6.6108     6.8165     5.5908    10.2490     4.8210     0.7495 
   H 105    6.8165     6.6109     6.1774     9.4848     5.6148     1.5159 
   H 106    5.0899     6.9918     2.5474    12.8295     2.2104     2.9464 
   H 107    2.8291     4.7206     2.2901    11.5537     4.4727     4.0737 
   H 108    5.0766     6.0723     3.7513    11.1508     3.7111     1.7671 
   H 109   11.4690     8.8805    12.6385     3.5191    12.8164     8.6929 
   H 110   10.4930     8.0440    11.5739     4.0130    11.7570     7.6488 
   H 111    6.5018     7.8214     4.2394    12.4949     2.5045     1.6739 
   H 112    1.1266     4.5869     2.8113    12.8197     6.3409     6.8881 
   H 113    1.6279     5.0181     3.2657    13.4059     6.8637     7.6603 
   H 114    4.0683     5.4312     2.9174    11.3357     3.8487     2.8102 
   H 115    3.6313     5.5103     2.1297    11.9401     3.6560     3.5002 
   H 116    5.2330     7.8169     1.7732    14.3366     1.8397     4.5725 
   H 117    7.7334     9.0740     5.1957    13.2996     2.5069     2.3118 
   H 118    6.9829     8.2784     4.6338    12.7275     2.5068     1.7688 
   H 119    5.1005     6.7943     2.8441    12.4353     2.5121     2.5610 
   H 120    3.6200     1.8396     7.1725     9.7463    10.2247     8.9307 
   H 121    2.7431     2.2901     6.3470    10.6512     9.5669     8.6925 
   H 122    4.4186     4.6695     4.3433     9.8029     5.1928     2.6859 
   H 123    4.2029     5.2331     3.3800    10.8755     4.2029     2.5950 
   H 124   13.1147     9.7586    15.4130     1.8397    16.5875    12.7987 
   H 125   12.6064     9.1901    15.0954     2.2901    16.4933    12.8446 
   H 126    4.9105     5.4163     4.2585    10.2774     4.5983     1.9825 
   H 127    6.0053     7.7172     3.4039    13.0210     1.8199     2.5070 
   H 128    7.2598     9.4184     3.9755    14.9042     0.3800     4.1250 
   H 129    9.0478    10.3992     6.3328    14.2139     3.1407     3.3896 
   H 130    3.6200     6.8428     4.3433    15.3408     7.8169     9.3712 
   H 131    2.7431     5.8142     4.3434    14.3430     7.9351     8.9922 
   H 132    6.5170     6.6224     5.6357    10.0198     5.0075     0.9886 
   H 133    7.3771     8.6067     5.0213    12.8186     2.6912     1.8253 
   H 134    7.5912     8.1380     5.9415    11.3905     4.2572     0.8235 
   H 135    8.6824    11.0047     5.2100    16.4398     1.8396     5.5262 
   H 136   10.2247    11.8552     7.1725    15.8167     3.6200     5.0012 
   H 137   10.0650    12.1254     6.7055    16.8607     3.1408     5.8768 

              O  13      N  14      N  15      N  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   N  14    9.1651     0.0000 
   N  15   10.8119     2.6767     0.0000 
   N  16    6.5574     2.6457     4.8207     0.0000 
   N  17   13.3755     4.5586     2.6457     7.1098     0.0000 
   N  18    4.5826     4.5826     6.4056     2.0000     8.8794     0.0000 
   N  19    3.6055     6.0827     8.2218     3.4641    10.5733     2.0000 
   N  20   13.8302     4.9070     5.1962     7.3102     4.0001     9.3100 
   N  21    4.5826     7.9372    10.3708     5.5677    12.4930     4.5826 
   N  22    6.0828     6.5574     9.1521     4.5826    11.0355     4.3589 
   N  23    6.2450     5.1962     5.4487     4.0000     8.0766     3.4641 
   N  24    6.2450     4.5826     7.1550     2.6458     9.1012     3.0000 
   N  25   15.9944     7.1814     5.1962     9.7539     2.6458    11.5194 
   N  26    1.7320     9.0000    10.2580     6.5574    12.8880     4.5826 
   C  27    9.9188     1.0000     1.7320     3.5129     3.6056     5.3564 
   C  28   10.7727     1.6181     2.0886     4.2636     3.0936     6.1915 
   C  29   10.6107     1.6181     3.0608     4.0554     3.9028     6.0500 
   C  30    9.6321     1.0000     3.3317     3.0883     4.7074     5.0881 
   C  31    9.9142     1.7820     0.9999     3.8234     3.4641     5.4528 
   C  32    8.1853     1.0000     3.1718     1.7320     5.3784     3.6055 
   C  33    7.5498     1.7320     4.1646     1.0000     6.2772     3.0000 
   C  34   11.6447     2.9964     1.0000     5.4391     1.7320     7.1616 
   C  35    8.0000     2.0000     4.6617     1.7320     6.4601     3.6055 
   C  36   11.6487     2.6082     1.7320     5.2256     2.0000     7.0885 
   C  37   12.5455     3.4082     2.6457     6.0539     1.7320     7.9689 
   C  38   12.5382     3.9959     1.7321     6.4192     1.0000     8.0986 
   C  39    6.2450     3.0000     4.6746     1.0000     7.1569     1.7320 
   C  40    5.2915     4.0000     5.5451     1.7320     8.0850     1.0000 
   C  41   12.6681     3.5271     3.4641     6.1133     2.6458     8.0908 
   C  42    5.1961     4.5826     5.6886     2.6457     8.3089     1.7320 
   C  43   13.6082     4.5005     4.3589     7.0510     3.0000     9.0398 
   C  44    3.0000     6.2450     8.1370     3.6055    10.6050     1.7320 
   C  45    3.6055     5.5678     7.2751     3.0000     9.7974     1.0000 
   C  46   14.2658     5.5471     3.4642     8.0729     1.0000     9.8052 
   C  47    2.0000     7.2111     9.0059     4.5826    11.5157     2.6457 
   C  48    7.9373     4.5826     7.2585     3.6055     8.7758     4.5826 
   C  49    6.0828     4.3589     5.0076     3.0000     7.6526     2.6458 
   C  50    4.3589     7.0000     9.3952     4.5826    11.5586     3.6055 
   C  51    7.0000     5.0000     7.6539     3.4641     9.3894     4.0000 
   C  52    3.4641     6.9282     9.1587     4.3589    11.4574     3.0000 
   C  53    6.2450     7.5499    10.1511     5.5678    12.0108     5.1962 
   C  54    1.7320     7.5498     9.0950     5.0000    11.6740     3.0000 
   C  55    4.9801     6.0582     8.5134     3.7406    10.6137     3.1227 
   C  56   15.1067     6.2115     4.3589     8.8043     1.7321    10.6018 
   C  57    5.5678     8.1854    10.7211     6.0000    12.7046     5.2915 
   C  58    6.9282     6.0000     8.6525     4.3589    10.3748     4.5826 
   C  59    7.2111     8.0000    10.6505     6.2450    12.3527     6.0828 
   C  60    5.9584     5.9868     8.5664     3.9812    10.4860     3.8305 
   C  61    1.0000     8.5440    10.0307     6.0000    12.6265     4.0000 
   C  62    7.5499     9.0000    11.6497     7.2111    13.3441     6.9282 
   C  63    6.6561     5.1519     7.7840     3.4411     9.5919     3.7977 
   C  64    6.3565     6.8761     9.4911     4.9714    11.3230     4.7794 
   C  65    7.0000     9.5394    12.1496     7.5498    13.9718     7.0000 
   C  66    8.5440     9.5393    12.2108     7.9372    13.7620     7.8102 
   C  67    7.6162     5.3556     8.0309     4.0864     9.6077     4.7270 
   C  68    7.3558     7.0300     9.6948     5.4380    11.3364     5.5465 
   C  69    7.9314     6.3341     9.0108     5.0560    10.5149     5.5240 
   C  70    7.5498    10.5356    13.1489     8.5440    14.9562     7.9372 
   C  71    9.0001    10.5357    13.2056     8.8882    14.7605     8.6603 
   C  72    8.5441    11.0000    13.6486     9.1652    15.3303     8.7178 
   H  73    9.1478     0.9750     1.9689     2.8851     4.2658     4.6170 
   H  74   11.3641     2.1990     2.3948     4.8339     2.7835     6.7815 
   H  75   11.0389     2.0014     1.5713     4.6109     2.5698     6.4754 
   H  76   10.6860     2.0013     3.6807     4.1746     4.3739     6.1724 
   H  77   11.2306     2.1990     3.1769     4.6754     3.5603     6.6694 
   H  78    9.0716     1.1202     3.7316     2.5634     5.2921     4.5579 
   H  79    9.8465     1.6116     3.8801     3.3786     5.0161     5.3642 
   H  80    7.2541     1.9294     3.8970     0.9341     6.2447     2.6781 
   H  81   10.8842     3.1840     0.6200     5.1260     2.8292     6.5804 
   H  82   11.7086     3.5213     0.9341     5.7526     1.9293     7.3312 
   H  83    8.4843     2.1944     4.8623     2.3451     6.4351     4.1712 
   H  84    8.4844     1.4331     4.1097     2.0296     5.8426     4.0024 
   H  85   11.0339     2.0520     1.4155     4.6363     2.5068     6.4791 
   H  86   11.4794     2.3290     2.1828     4.9746     2.5068     6.8993 
   H  87    6.1987     3.1407     5.4203     0.6200     7.6596     1.7732 
   H  88   13.1631     4.0177     3.1512     6.6630     1.6279     8.5851 
   H  89   12.7224     3.6808     2.4060     6.3059     1.1266     8.1672 
   H  90    4.4969     4.8500     6.3152     2.5045     8.8862     0.9341 
   H  91   12.0482     2.9100     3.1022     5.4937     2.8114     7.4709 
   H  92   12.5678     3.5274     3.8917     6.0161     3.2657     8.0122 
   H  93   13.3689     4.3813     2.8292     6.9930     0.6200     8.8296 
   H  94    5.0181     5.1331     6.0509     3.2657     8.6905     2.1829 
   H  95    4.5869     4.9968     6.2629     2.8113     8.8688     1.4155 
   H  96    4.8212     4.4186     6.4541     1.7732     8.8426     0.6200 
   H  97   14.2281     5.1147     4.8280     7.6708     3.1671     9.6591 
   H  98   13.7211     4.5612     4.0507     7.1728     2.4267     9.1398 
   H  99    2.6782     6.8828     8.8924     4.2394    11.3156     2.5045 
   H 100   14.7020     6.1020     3.8917     8.5903     1.5968    10.2806 
   H 101   13.9090     5.3890     3.1022     7.8348     1.0813     9.5000 
   H 102    1.4332     7.8279     9.6202     5.1957    12.1347     3.2657 
   H 103    2.1944     7.2795     9.2169     4.6339    11.6744     2.8113 
   H 104    8.0587     5.1957     7.8704     4.1713     9.3400     4.9969 
   H 105    8.5572     4.6339     7.2881     4.0024     8.6328     5.1332 
   H 106    5.1895     7.0250     9.5312     4.7911    11.5643     4.1401 
   H 107    4.2100     5.5285     7.7451     2.9435    10.0463     1.7732 
   H 108    6.2187     5.4747     8.0725     3.5669     9.9603     3.6500 
   H 109   14.4296     5.5270     5.7415     7.9194     4.3434     9.9187 
   H 110   13.3978     4.6227     5.2329     6.9179     4.3433     8.9126 
   H 111    6.8828     7.0762     9.7215     5.3219    11.4568     5.2653 
   H 112    2.3451     6.9482     8.4753     4.4225    11.0543     2.4267 
   H 113    2.0295     7.6120     8.9893     5.1441    11.5991     3.1671 
   H 114    5.2540     5.4383     7.9029     3.1514     9.9937     2.7550 
   H 115    4.4732     5.9691     8.3250     3.5073    10.5240     2.6115 
   H 116    4.2029     8.4157    10.7959     5.9770    12.9743     4.8212 
   H 117    7.8279     8.1306    10.7997     6.5415    12.3918     6.5339 
   H 118    7.2795     7.4204    10.0796     5.7556    11.7474     5.7469 
   H 119    5.4651     6.6676     9.2024     4.5067    11.1948     4.0203 
   H 120    6.8428     5.2330     5.1766     4.3433     7.7693     4.0130 
   H 121    5.8141     5.7415     6.0686     4.3433     8.6964     3.5191 
   H 122    6.4222     3.9754     6.5362     2.0698     8.5076     2.7430 
   H 123    5.6520     5.0104     7.5149     2.8292     9.5586     2.7431 
   H 124   16.5154     7.6185     5.7415    10.2184     3.1408    12.0167 
   H 125   16.0433     7.3855     5.2330     9.9083     2.8292    11.6175 
   H 126    6.5490     4.5908     7.2016     2.8231     9.0725     3.3140 
   H 127    6.0475     7.3939     9.9818     5.3687    11.8728     4.9620 
   H 128    6.3801     9.2965    11.8717     7.1976    13.7772     6.5242 
   H 129    8.9210     9.2964    11.9730     7.8437    13.4308     7.8743 
   H 130    1.8396     9.6200    10.8603     7.1725    13.4935     5.1927 
   H 131    2.2901     8.7066     9.8364     6.3470    12.4759     4.4187 
   H 132    8.0677     4.9540     7.6282     3.9798     9.0997     4.8800 
   H 133    7.6662     7.6247    10.2939     6.0573    11.8935     6.1199 
   H 134    8.5457     6.5630     9.2326     5.4954    10.6008     6.0869 
   H 135    7.3256    10.9006    13.4868     8.8161    15.3604     8.0774 
   H 136    9.6200    10.9006    13.5762     9.3512    15.0505     9.2024 
   H 137    8.9210    11.6200    14.2683     9.7747    15.9467     9.2900 

              N  19      N  20      N  21      N  22      N  23      N  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20   10.4366     0.0000 
   N  21    2.6458    11.6048     0.0000 
   N  22    3.0000     9.7690     2.0000     0.0000 
   N  23    5.2915     9.9711     7.9372     7.8102     0.0000 
   N  24    2.6458     8.1969     3.4641     2.0000     6.2450     0.0000 
   N  25   13.2178     5.1962    15.0980    13.5791    10.4990    11.6781 
   N  26    4.3589    13.8437     6.0000     7.2111     5.1962     6.9282 
   C  27    6.9763     4.5826     8.9141     7.5571     5.3932     5.5796 
   C  28    7.6905     3.5872     9.4488     7.9451     6.3930     6.0263 
   C  29    7.3449     3.3046     8.8819     7.2617     6.7872     5.4210 
   C  30    6.3452     4.2248     7.9149     6.3478     6.1232     4.4634 
   C  31    7.2379     5.2915     9.3708     8.1668     4.8517     6.1679 
   C  32    5.1961     5.8904     7.2111     6.0000     4.3589     4.0000 
   C  33    4.3589     6.3103     6.2450     5.0000     4.5826     3.0000 
   C  34    8.8933     4.3589    10.9062     9.5519     6.4332     7.5787 
   C  35    4.5826     5.8587     6.0828     4.5826     5.5677     2.6458 
   C  36    8.6818     3.4641    10.5164     9.0362     6.8508     7.1082 
   C  37    9.4797     2.6458    11.1796     9.5985     7.8505     7.7310 
   C  38    9.8642     4.5826    11.9032    10.5501     7.1089     8.5785 
   C  39    3.6055     7.8699     6.0000     5.2915     3.0000     3.4641 
   C  40    2.9999     8.8630     5.5677     5.1961     2.6458     3.6055 
   C  41    9.4418     1.7321    10.9376     9.2489     8.3772     7.4738 
   C  42    3.6055     9.4894     6.2449     6.0827     1.7321     4.5826 
   C  43   10.3267     1.0000    11.7057     9.9510     9.3742     8.2523 
   C  44    1.0000    10.8360     3.4641     4.0000     4.5826     3.4641 
   C  45    1.7320    10.3100     4.3589     4.5826     3.6055     3.6056 
   C  46   11.5328     4.5826    13.4840    12.0353     8.7968    10.0987 
   C  47    1.7320    11.8337     3.6055     4.5826     5.0000     4.3589 
   C  48    4.3589     7.1466     4.5826     2.6457     7.5498     1.7320 
   C  49    4.5826     9.2156     7.2111     6.9282     1.0000     5.2915 
   C  50    1.7321    10.8420     1.0000     1.7320     7.0000     2.6457 
   C  51    3.4641     8.0432     3.6055     1.7320     7.2111     1.0000 
   C  52    1.0001    11.0926     1.7320     2.6457     6.2450     3.0000 
   C  53    3.6056    10.6093     1.7321     1.0001     8.6603     3.0000 
   C  54    2.6457    12.3099     4.5826     5.5677     4.5826     5.1962 
   C  55    1.6779     9.8427     1.8794     1.3316     6.5865     1.6459 
   C  56   12.2678     4.3589    14.1141    12.5827     9.7509    10.6876 
   C  57    3.4642    11.4968     1.0001     1.7321     8.7178     3.6056 
   C  58    3.6056     8.8778     3.0000     1.0000     7.9372     1.7320 
   C  59    4.5826    10.6330     2.6458     1.7321     9.5394     3.6055 
   C  60    2.6537     9.3487     2.2770     0.6015     7.2634     1.4115 
   C  61    3.4641    13.3098     5.0000     6.2450     5.2915     6.0828 
   C  62    5.2915    11.5405     3.0000     2.6458    10.3923     4.5826 
   C  63    3.1396     8.3503     3.2736     1.4612     7.0807     0.8374 
   C  64    3.3844     9.9292     2.0750     0.4208     8.2310     2.3593 
   C  65    5.1962    12.3613     2.6458     3.0000    10.4403     5.0000 
   C  66    6.2450    11.6914     4.0000     3.4641    11.2694     5.2915 
   C  67    4.1333     7.9527     3.9204     1.9297     7.9064     1.7275 
   C  68    4.3221     9.5974     2.9930     1.3288     8.9512     2.8017 
   C  69    4.6363     8.6277     3.8066     1.8812     8.8037     2.5609 
   C  70    6.0828    13.2637     3.4641     4.0000    11.3578     6.0000 
   C  71    7.0001    12.6417     4.5826     4.3590    12.1244     6.2450 
   C  72    6.9283    13.3952     4.3590     4.5826    12.1656     6.5575 
   H  73    6.3306     5.4115     8.4095     7.1921     4.5597     5.1930 
   H  74    8.2345     3.0047     9.9108     8.3428     6.9981     6.4640 
   H  75    8.0684     3.7680     9.9255     8.4762     6.3455     6.5328 
   H  76    7.3213     3.1445     8.6902     6.9892     7.1947     5.2294 
   H  77    7.9551     2.7080     9.4434     7.7818     7.3141     5.9794 
   H  78    5.7446     4.7607     7.2963     5.7474     5.8760     3.8480 
   H  79    6.4568     3.9897     7.8348     6.1663     6.6561     4.3713 
   H  80    4.3442     6.7871     6.5017     5.4747     3.7513     3.5032 
   H  81    8.4574     5.7415    10.6937     9.5567     5.2795     7.5567 
   H  82    9.1555     5.1500    11.2967    10.0479     6.1841     8.0550 
   H  83    4.9968     5.4585     6.2747     4.6338     6.1774     2.8113 
   H  84    5.1332     5.3465     6.7004     5.1957     5.5909     3.2657 
   H  85    8.0981     3.8918     9.9868     8.5587     6.2661     6.6070 
   H  86    8.3986     3.1022    10.1250     8.5827     6.9699     6.6877 
   H  87    2.9435     7.6315     4.9563     3.9755     4.3433     2.0699 
   H  88   10.0794     2.4059    11.7377    10.1225     8.4400     8.2811 
   H  89    9.7599     3.1512    11.5592    10.0337     7.7806     8.1316 
   H  90    2.6781     9.7084     5.3218     5.2652     2.6216     3.9271 
   H  91    8.8303     2.1829    10.3632     8.7042     7.8185     6.8995 
   H  92    9.2570     1.4156    10.6271     8.8845     8.5560     7.1720 
   H  93   10.4524     3.3800    12.2745    10.7519     8.2726     8.8493 
   H  94    3.8981    10.0371     6.5415     6.5338     1.4155     5.1245 
   H  95    3.1101     9.8899     5.7556     5.7469     2.1829     4.3997 
   H  96    1.7732     9.0096     4.2029     3.7980     4.0130     2.3801 
   H  97   10.9429     1.0813    12.2961    10.5231     9.9427     8.8480 
   H  98   10.5190     1.5968    12.0113    10.3046     9.2413     8.5483 
   H  99    0.9341    11.3334     2.7608     3.6499     5.4197     3.5669 
   H 100   12.0421     5.1332    14.0372    12.6152     9.1077    10.6688 
   H 101   11.2784     4.9969    13.3115    11.9301     8.3196     9.9688 
   H 102    2.1828    12.4299     3.6166     4.8384     5.4894     4.8281 
   H 103    1.4155    11.7815     2.9898     4.0630     5.4894     4.0506 
   H 104    4.5429     7.5443     4.3997     2.4059     8.0746     2.0295 
   H 105    4.9780     6.7476     5.1245     3.1512     7.9887     2.3451 
   H 106    2.4450    10.5535     1.0682     0.9775     7.5929     2.4735 
   H 107    0.6200     9.8246     2.8292     2.7431     5.2100     2.0699 
   H 108    2.7609     8.8228     2.7879     1.0828     7.0230     0.9341 
   H 109   11.0179     0.6200    12.1276    10.2672    10.5840     8.7409 
   H 110    9.9627     0.6200    11.0542     9.1988     9.7659     7.6680 
   H 111    3.9272     9.8719     2.5045     0.9341     8.7019     2.6782 
   H 112    2.4059    11.7312     4.6338     5.3983     4.0522     4.8211 
   H 113    3.1512    12.4379     5.1957     6.1177     4.2190     5.6149 
   H 114    1.7276     9.2714     2.4994     1.6088     6.2016     1.0925 
   H 115    1.0603     9.9917     2.0788     1.9500     6.0605     1.8703 
   H 116    2.8292    12.1844     0.6200     2.6200     8.0774     4.0130 
   H 117    5.1246    10.4796     3.2657     2.1829     9.9726     3.8981 
   H 118    4.3997    10.0166     2.8113     1.4155     9.1796     3.1101 
   H 119    2.4825    10.1321     1.4956     0.6200     7.4843     2.0938 
   H 120    5.8808     9.8930     8.5255     8.3333     0.6200     6.7055 
   H 121    5.2100    10.5523     7.8437     7.8743     0.6200     6.4222 
   H 122    2.8292     7.7496     4.0130     2.6200     5.8141     0.6201 
   H 123    2.0699     8.7896     2.9435     1.7732     6.1257     0.6200 
   H 124   13.6813     5.2330    15.5034    13.9417    11.0827    12.0662 
   H 125   13.3655     5.7415    15.3216    13.8549    10.4122    11.9284 
   H 126    2.9575     8.0257     3.5898     1.9682     6.5166     0.3316 
   H 127    3.3664    10.5437     1.5811     0.8378     8.4260     2.8268 
   H 128    4.6696    12.3392     2.0699     2.7431     9.9421     4.7206 
   H 129    6.4222    11.2316     4.3433     3.5191    11.3139     5.2100 
   H 130    4.8707    14.4622     6.3328     7.6540     5.7415     7.4716 
   H 131    4.4726    13.5837     6.3328     7.4071     4.6695     6.9559 
   H 132    4.5226     7.3427     4.5193     2.5392     7.9065     1.9516 
   H 133    4.8000    10.0335     3.1682     1.8098     9.5417     3.4189 
   H 134    5.2537     8.4879     4.3589     2.4796     9.3168     3.0981 
   H 135    6.1648    13.7737     3.5191     4.3433    11.4562     6.3328 
   H 136    7.5793    12.7909     5.1928     4.8708    12.6651     6.7055 
   H 137    7.4716    13.9782     4.8708     5.1928    12.7289     7.1725 

              N  25      N  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   N  25    0.0000 
   N  26   15.4463     0.0000 
   C  27    6.2450     9.6219     0.0000 
   C  28    5.6528    10.5508     1.0000     0.0000 
   C  29    6.3382    10.5508     1.6180     1.0000     0.0000 
   C  30    7.2317     9.6219     1.6180     1.6180     1.0000     0.0000 
   C  31    6.0827     9.4443     1.0000     1.7821     2.5876     2.5876 
   C  32    8.0220     8.0000     1.7820     2.5877     2.5877     1.7820 
   C  33    8.9083     7.5498     2.6767     3.3318     3.0609     2.0886 
   C  34    4.3589    11.1646     2.0000     1.8366     2.8220     3.3805 
   C  35    9.0325     8.1853     2.9963     3.3805     2.8220     1.8366 
   C  36    4.5825    11.3152     1.7321     1.0943     1.9713     2.7111 
   C  37    4.0000    12.2660     2.6457     1.7912     2.3412     3.2676 
   C  38    3.4641    11.9867     3.0001     2.7495     3.6928     4.3397 
   C  39    9.7934     6.0000     3.6779     4.5664     4.5664     3.6779 
   C  40   10.7093     5.0000     4.6586     5.5614     5.5614     4.6586 
   C  41    4.5826    12.5236     3.0000     2.0081     2.0984     3.0983 
   C  42   10.8841     4.5826     5.0881     6.0500     6.1915     5.3564 
   C  43    4.3589    13.5004     4.0000     3.0073     2.9997     3.9908 
   C  44   13.2470     3.4641     7.0609     7.8624     7.6389     6.6521 
   C  45   12.4288     3.6055     6.3140     7.1702     7.0484     6.0881 
   C  46    1.7320    13.7162     4.5826     4.0935     4.8892     5.7066 
   C  47   14.1514     2.6457     8.0020     8.8258     8.6273     7.6437 
   C  48   11.2172     8.6602     5.5470     5.7066     4.8892     4.0935 
   C  49   10.1713     5.2915     4.6797     5.6743     5.9717     5.2445 
   C  50   14.1755     5.5677     7.9669     8.5367     8.0135     7.0327 
   C  51   11.8998     7.8102     5.9954     6.2962     5.5662     4.6832 
   C  52   14.0967     4.5826     7.8523     8.5176     8.1007     7.1027 
   C  53   14.5396     7.5499     8.5498     8.9180     8.2101     7.3131 
   C  54   14.2841     1.7320     8.2594     9.1415     9.0463     8.0880 
   C  55   13.2199     5.9679     7.0367     7.5725     7.0262     6.0506 
   C  56    1.0000    14.6135     5.2915     4.6656     5.3385     6.2363 
   C  57   15.2702     7.0000     9.1801     9.6233     8.9713     8.0410 
   C  58   12.8690     7.9372     6.9953     7.2833     6.5311     5.6674 
   C  59   14.8198     8.5440     8.9951     9.2659     8.4854     7.6480 
   C  60   13.0448     6.9674     6.9854     7.4006     6.7459     5.8146 
   C  61   15.2254     1.0000     9.2409    10.1314    10.0456     9.0880 
   C  62   15.7997     9.0000     9.9950    10.2597     9.4696     8.6417 
   C  63   12.1238     7.4940     6.1512     6.4989     5.8015     4.8948 
   C  64   13.8471     7.5404     7.8760     8.2296     7.5163     6.6226 
   C  65   16.4746     8.5440    10.5393    10.8784    10.1366     9.2658 
   C  66   16.1511    10.0000    10.5221    10.7046     9.8625     9.0934 
   C  67   12.0575     8.4906     6.3338     6.5315     5.7269     4.9151 
   C  68   13.7892     8.5315     8.0194     8.2555     7.4589     6.6377 
   C  69   12.9214     8.9667     7.3043     7.4578     6.6171     5.8488 
   C  70   17.4476     9.1651    11.5354    11.8636    11.1096    10.2489 
   C  71   17.1426    10.5357    11.5197    11.7045    10.8601    10.0934 
   C  72   17.7664    10.1489    11.9950    12.2504    11.4464    10.6326 
   H  73    6.9099     8.7989     0.8500     1.8443     2.2990     1.9418 
   H  74    5.2384    11.1640     1.6116     0.6200     1.1202     2.0014 
   H  75    5.1808    10.7249     1.1201     0.6200     1.6117     2.1989 
   H  76    6.7101    10.7249     2.1988     1.6116     0.6199     1.1201 
   H  77    5.8817    11.1640     2.0014     1.1202     0.6200     1.6116 
   H  78    7.8373     9.1198     2.0014     2.1989     1.6116     0.6200 
   H  79    7.4551     9.9357     2.1989     2.0014     1.1202     0.6200 
   H  80    8.8903     7.0762     2.6825     3.5207     3.4836     2.6029 
   H  81    5.2330    10.2348     2.2901     2.7084     3.6771     3.9055 
   H  82    4.3442    11.1059     2.5343     2.6067     3.6058     4.0578 
   H  83    8.9489     8.7386     3.1432     3.3437     2.6304     1.7278 
   H  84    8.4124     8.5793     2.4143     2.7607     2.2258     1.2302 
   H  85    5.1331    10.6953     1.1266     0.7624     1.7599     2.3109 
   H  86    4.9969    11.2368     1.6278     0.7109     1.3982     2.2349 
   H  87   10.2988     6.3470     4.0543     4.7470     4.4416     3.4493 
   H  88    3.5476    12.8853     3.2657     2.3997     2.8642     3.8238 
   H  89    3.5475    12.3603     2.8114     2.1104     2.8224     3.6860 
   H  90   11.4989     4.1500     5.4976     6.4084     6.4084     5.4976 
   H  91    4.9969    11.9087     2.4267     1.4269     1.4947     2.4918 
   H  92    5.1332    12.5081     3.1670     2.1728     1.9628     2.9368 
   H  93    2.8292    12.9601     3.4849     2.8259     3.5310     4.4041 
   H  94   11.2308     4.2191     5.5813     6.5585     6.7486     5.9366 
   H  95   11.4586     4.0522     5.5732     6.5139     6.5853     5.7073 
   H  96   11.4883     5.0104     5.2650     6.0367     5.7996     4.8146 
   H  97    4.1189    14.1144     4.5874     3.6019     3.6196     4.6099 
   H  98    3.7689    13.5352     3.9399     2.9847     3.1784     4.1779 
   H  99   13.9611     3.5669     7.7408     8.4991     8.2035     7.2064 
   H 100    1.4156    14.0989     5.1245     4.6831     5.4980     6.2997 
   H 101    2.1828    13.3020     4.3998     4.0396     4.9115     5.6556 
   H 102   14.7697     2.4059     8.6218     9.4433     9.2351     8.2489 
   H 103   14.3179     3.1512     8.1169     8.8975     8.6302     7.6357 
   H 104   11.7519     8.8914     6.1546     6.2851     5.4425     4.6788 
   H 105   11.0082     9.2715     5.5589     5.6087     4.7300     4.0252 
   H 106   14.1495     6.4176     8.0146     8.4968     7.8888     6.9365 
   H 107   12.6874     4.8707     6.4424     7.1274     6.7531     5.7530 
   H 108   12.5136     7.1184     6.4743     6.8725     6.2106     5.2825 
   H 109    5.2331    14.4580     5.1928     4.1952     3.9236     4.8370 
   H 110    5.7415    13.4711     4.4186     3.4491     3.0046     3.8577 
   H 111   13.9449     8.0853     8.0729     8.3658     7.6068     6.7494 
   H 112   13.6641     2.1829     7.6465     8.5347     8.4577     7.5068 
   H 113   14.1855     1.4155     8.2643     9.1777     9.1499     8.2142 
   H 114   12.6004     6.0860     6.4176     6.9539     6.4170     5.4378 
   H 115   13.1504     5.3819     6.9238     7.5292     7.0560     6.0640 
   H 116   15.5909     5.7152     9.3816     9.9505     9.4139     8.4380 
   H 117   14.8126     9.1464     9.1162     9.3220     8.4998     7.7069 
   H 118   14.2063     8.5212     8.4125     8.6637     7.8740     7.0457 
   H 119   13.7705     6.6176     7.6614     8.1194     7.4935     6.5487 
   H 120   10.1266     5.7415     5.3139     6.3058     6.7848     6.1954 
   H 121   11.1129     4.6695     5.9816     6.9816     7.3443     6.6474 
   H 122   11.0959     6.9559     4.9702     5.4432     4.8759     3.9026 
   H 123   12.1567     6.3988     5.9971     6.5060     5.9498     4.9755 
   H 124    0.6201    15.9991     6.7056     6.0568     6.6817     7.6055 
   H 125    0.6200    15.4308     6.4222     5.9099     6.6577     7.5132 
   H 126   11.6290     7.2547     5.5907     5.9855     5.3357     4.3992 
   H 127   14.4130     7.3321     8.3933     8.7818     8.0911     7.1826 
   H 128   16.3118     7.9275    10.2955    10.6856     9.9834     9.0836 
   H 129   15.7791    10.3239    10.2669    10.3973     9.5281     8.7969 
   H 130   16.0448     0.6200    10.2398    11.1701    11.1701    10.2398 
   H 131   15.0109     0.6201     9.2818    10.2290    10.2813     9.3749 
   H 132   11.5169     8.8564     5.9118     6.0428     5.2034     4.4358 
   H 133   14.3228     8.9199     8.6105     8.8209     8.0044     7.2050 
   H 134   12.9458     9.5866     7.5095     7.5833     6.6990     5.9964 
   H 135   17.8758     8.9813    11.9003    12.2669    11.5393    10.6580 
   H 136   17.3911    11.1537    11.8757    12.0167    11.1479    10.4148 
   H 137   18.3775    10.5567    12.6149    12.8681    12.0607    11.2504 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    2.1756     0.0000 
   C  33    3.1718     1.0000     0.0000 
   C  34    1.7321     3.7189     4.6618     0.0000 
   C  35    3.7189     1.7320     1.0000     4.9781     0.0000 
   C  36    2.0000     3.5033     4.3401     0.9999     4.4642     0.0000 
   C  37    3.0000     4.3638     5.1209     1.7320     5.0969     1.0000 
   C  38    2.6458     4.7072     5.6582     1.0000     5.9735     1.7320 
   C  39    3.7214     2.0000     1.7320     5.4346     2.6457     5.4049 
   C  40    4.6267     3.0000     2.6457     6.3551     3.4641     6.3784 
   C  41    3.6055     4.5260     5.1311     2.6457     4.9119     1.7320 
   C  42    4.8617     3.6055     3.4641     6.5831     4.3589     6.7521 
   C  43    4.5826     5.5004     6.0594     3.4641     5.7599     2.6458 
   C  44    7.1846     5.2915     4.5826     8.8906     5.0000     8.7909 
   C  45    6.3475     4.5826     4.0000     8.0710     4.5826     8.0447 
   C  46    4.3589     6.3447     7.2586     2.6458     7.4588     3.0000 
   C  47    8.0731     6.2450     5.5678     9.7926     6.0000     9.7340 
   C  48    6.3447     4.3589     3.4641     7.4588     2.6458     6.7934 
   C  49    4.2789     3.4641     3.6056     5.9528     4.5826     6.2471 
   C  50    8.3955     6.2450     5.2915     9.9520     5.1962     9.5933 
   C  51    6.6942     4.5826     3.6055     7.9678     3.0000     7.3905 
   C  52    8.1680     6.0828     5.1962     9.7976     5.2915     9.5361 
   C  53    9.1665     7.0000     6.0000    10.5424     5.5678    10.0109 
   C  54    8.2101     6.5574     6.0000     9.9421     6.5574     9.9829 
   C  55    7.5139     5.3461     4.3718     9.0308     4.2149     8.6378 
   C  56    5.1961     7.0728     7.9420     3.4641     8.0426     3.6055 
   C  57    9.7254     7.5499     6.5575    11.1801     6.2450    10.7092 
   C  58    7.6902     5.5677     4.5826     8.9659     4.0000     8.3775 
   C  59    9.6848     7.5498     6.5575    10.9632     6.0000    10.3591 
   C  60    7.5786     5.4086     4.4089     8.9831     4.0264     8.4886 
   C  61    9.1632     7.5498     7.0000    10.8948     7.5498    10.9603 
   C  62   10.6828     8.5440     7.5498    11.9621     7.0000    11.3523 
   C  63    6.8123     4.6726     3.6811     8.1367     3.1586     7.5919 
   C  64    8.5110     6.3517     5.3526     9.8652     4.8879     9.3230 
   C  65   11.1660     9.0000     8.0000    12.5278     7.5499    11.9726 
   C  66   11.2646     9.1651     8.1853    12.4556     7.5498    11.7884 
   C  67    7.0981     5.0503     4.1080     8.2671     3.3797     7.6211 
   C  68    8.7415     6.6345     5.6547     9.9732     5.0336     9.3468 
   C  69    8.0861     6.0495     5.1076     9.2181     4.3706     8.5407 
   C  70   12.1658    10.0000     9.0000    13.5221     8.5440    12.9579 
   C  71   12.2564    10.1489     9.1652    13.4553     8.5441    12.7879 
   C  72   12.6798    10.5357     9.5394    13.9606     9.0001    13.3417 
   H  73    0.9750     1.2030     2.1971     2.5640     2.7767     2.5191 
   H  74    2.2973     3.1854     3.8802     1.8742     3.8280     0.9126 
   H  75    1.5350     2.8881     3.7316     1.2166     3.8953     0.6152 
   H  76    3.1853     2.8880     3.1768     3.4115     2.7401     2.5155 
   H  77    2.8881     3.1854     3.6808     2.7401     3.4116     1.7813 
   H  78    2.8881     1.5351     1.5714     3.8954     1.2166     3.2922 
   H  79    3.1853     2.2972     2.3948     3.8280     1.8742     3.0566 
   H  80    2.9032     0.9341     0.8500     4.5511     1.8500     4.4136 
   H  81    1.4158     3.5568     4.5567     1.4158     5.1346     2.2901 
   H  82    1.9293     4.0898     5.0760     0.8500     5.5207     1.8500 
   H  83    3.9729     2.1829     1.5968     5.0593     0.6200     4.4378 
   H  84    3.1963     1.4156     1.0813     4.3791     0.6200     3.8456 
   H  85    1.4331     2.9074     3.7753     1.0812     3.9762     0.6200 
   H  86    2.1942     3.2941     4.0398     1.5967     4.0449     0.6200 
   H  87    4.4210     2.2900     1.4158     6.0089     1.8397     5.7446 
   H  88    3.5889     4.9796     5.7220     2.1829     5.6596     1.5967 
   H  89    2.9561     4.5845     5.4124     1.4156     5.4864     1.0812 
   H  90    5.4224     3.8500     3.4601     7.1543     4.2216     7.2115 
   H  91    3.1102     3.9096     4.5127     2.4059     4.3159     1.4156 
   H  92    3.8981     4.5215     5.0192     3.1512     4.6840     2.1829 
   H  93    3.5191     5.2655     6.1133     1.8396     6.2039     1.7732 
   H  94    5.2770     4.1712     4.0761     6.9775     4.9779     7.2104 
   H  95    5.4104     4.0023     3.7220     7.1390     4.5429     7.2631 
   H  96    5.4749     3.4849     2.7431     7.1473     3.2069     6.9878 
   H  97    5.1244     6.1146     6.6793     3.8916     6.3725     3.1511 
   H  98    4.3997     5.5542     6.1972     3.1021     5.9931     2.4059 
   H  99    7.9259     5.9601     5.1791     9.6141     5.4747     9.4622 
   H 100    4.8281     6.8690     7.8002     3.1512     8.0345     3.5889 
   H 101    4.0507     6.1217     7.0676     2.4060     7.3480     2.9561 
   H 102    8.6904     6.8637     6.1774    10.4110     6.5860    10.3538 
   H 103    8.2618     6.3409     5.5908     9.9636     5.9239     9.8439 
   H 104    6.9613     4.9779     4.0761     8.0528     3.2657     7.3667 
   H 105    6.4148     4.5430     3.7221     7.4052     2.8114     6.6775 
   H 106    8.5336     6.3595     5.3724    10.0139     5.1174     9.5755 
   H 107    6.7532     4.6695     3.7979     8.3826     3.9755     8.1343 
   H 108    7.0893     4.9267     3.9271     8.4695     3.5032     7.9619 
   H 109    5.8809     6.5100     6.9199     4.8708     6.4467     4.0131 
   H 110    5.2100     5.5819     5.9218     4.4725     5.4027     3.5191 
   H 111    8.7535     6.6161     5.6234    10.0469     5.0767     9.4599 
   H 112    7.5903     5.9534     5.4215     9.3223     6.0148     9.3681 
   H 113    8.1400     6.6126     6.1381     9.8691     6.7707     9.9719 
   H 114    6.9040     4.7333     3.7552     8.4124     3.6014     8.0182 
   H 115    7.3260     5.1855     4.2475     8.9001     4.2349     8.5722 
   H 116    9.7970     7.6540     6.7055    11.3647     6.6018    11.0086 
   H 117    9.8508     7.7496     6.7706    11.0588     6.1381    10.4099 
   H 118    9.1208     7.0008     6.0148    10.3728     5.4215     9.7559 
   H 119    8.2075     6.0319     5.0383     9.6614     4.7390     9.2021 
   H 120    4.6755     4.4726     4.8212     6.1735     5.8193     6.6700 
   H 121    5.4634     4.8708     5.0104     7.0526     5.9770     7.4612 
   H 122    5.5483     3.3799     2.3800     6.9701     2.0699     6.5193 
   H 123    6.5187     4.3433     3.3533     7.9956     3.1408     7.5765 
   H 124    6.6018     8.4873     9.3500     4.8707     9.4244     5.0104 
   H 125    6.1647     8.1818     9.0982     4.4726     9.2853     4.8212 
   H 126    6.2234     4.0720     3.0763     7.5842     2.6153     7.0744 
   H 127    8.9943     6.8241     5.8244    10.3889     5.4204     9.8733 
   H 128   10.8806     8.7066     7.7087    12.2922     7.3256    11.7776 
   H 129   11.0440     8.9813     8.0177    12.1728     7.3256    11.4725 
   H 130   10.0541     8.6200     8.1660    11.7720     8.7923    11.9311 
   H 131    9.0518     7.7087     7.3256    10.7607     8.0178    10.9549 
   H 132    6.7210     4.7466     3.8536     7.8094     3.0301     7.1250 
   H 133    9.3454     7.2469     6.2698    10.5544     5.6323     9.9096 
   H 134    8.3352     6.3639     5.4566     9.3769     4.6501     8.6512 
   H 135   12.4970    10.3239     9.3254    13.8946     8.9210    13.3605 
   H 136   12.6396    10.5567     9.5825    13.7891     8.9210    13.0925 
   H 137   13.2990    11.1537    10.1570    14.5801     9.6200    13.9590 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    2.0000     0.0000 
   C  39    6.3163     6.3670     0.0000 
   C  40    7.3022     7.2615     1.0000     0.0000 
   C  41    1.0000     3.0000     6.5248     7.5245     0.0000 
   C  42    7.7179     7.4204     1.7320     1.0000     8.0510     0.0000 
   C  43    1.7321     3.6056     7.5004     8.5004     1.0000     9.0442 
   C  44    9.6494     9.8303     3.4641     2.6457     9.7133     2.9999 
   C  45    8.9403     8.9876     2.6457     1.7320     9.0832     2.0000 
   C  46    2.6457     1.7321     8.0762     8.9839     3.4641     9.1522 
   C  47   10.6084    10.7157     4.3589     3.4641    10.6955     3.6055 
   C  48    7.2178     8.4301     4.5826     5.0000     6.7536     6.0000 
   C  49    7.2378     6.7233     2.0000     1.7321     7.6796     1.0001 
   C  50   10.2860    10.9466     5.0000     4.5826    10.0891     5.2915 
   C  51    7.9072     8.9586     4.3589     4.5826     7.5270     5.5677 
   C  52   10.2979    10.7778     4.5826     4.0000    10.1976     4.5826 
   C  53   10.5505    11.5397     6.2450     6.0828    10.1679     6.9282 
   C  54   10.8987    10.8240     4.5826     3.6055    11.0722     3.4641 
   C  55    9.3106    10.0287     4.2825     4.0273     9.0964     4.8545 
   C  56    3.0000     2.6457     8.8830     9.8157     3.6056    10.0369 
   C  57   11.3022    12.1801     6.5575     6.2450    10.9741     7.0000 
   C  58    8.8716     9.9556     5.1961     5.2915     8.4557     6.2449 
   C  59   10.8198    11.9512     7.0000     6.9282    10.3530     7.8102 
   C  60    9.0756     9.9823     4.6985     4.6355     8.7594     5.5420 
   C  61   11.8831    11.7622     5.5678     4.5826    12.0681     4.3589 
   C  62   11.8004    12.9495     7.9372     7.8102    11.3150     8.6602 
   C  63    8.1395     9.1318     4.2913     4.4391     7.7898     5.4110 
   C  64    9.8569    10.8614     5.6985     5.6158     9.4738     6.5035 
   C  65   12.4770    13.5233     8.1853     7.9372    12.0446     8.7177 
   C  66   12.1657    13.4297     8.7177     8.6602    11.6115     9.5393 
   C  67    8.0578     9.2444     5.0151     5.2891     7.5936     6.2791 
   C  68    9.7897    10.9563     6.2618     6.3092     9.3132     7.2418 
   C  69    8.9287    10.1875     5.9622     6.1663     8.4077     7.1420 
   C  70   13.4483    14.5168     9.1651     8.8881    12.9967     9.6436 
   C  71   13.1600    14.4297     9.6437     9.5394    12.5965    10.3923 
   C  72   13.7700    14.9468     9.8489     9.6437    13.2558    10.4403 
   H  73    3.4703     3.5356     2.9053     3.8649     3.8490     4.2490 
   H  74    1.2690     2.6402     5.1738     6.1709     1.3894     6.6694 
   H  75    1.5458     2.1431     4.7971     5.7747     2.0707     6.1724 
   H  76    2.7237     4.2474     4.7970     5.7747     2.2600     6.4754 
   H  77    1.8944     3.5014     5.1738     6.1709     1.5010     6.7815 
   H  78    3.8842     4.8742     3.2496     4.2026     3.7083     4.9650 
   H  79    3.4556     4.7501     4.0789     5.0316     3.1032     5.7913 
   H  80    5.2919     5.5201     1.0828     2.0791     5.4563     2.7609 
   H  81    3.1407     1.8397     4.8658     5.6735     4.0130     5.7086 
   H  82    2.5044     0.9341     5.6018     6.4581     3.4601     6.5570 
   H  83    4.9647     6.0379     3.2657     4.0761     4.6630     4.9779 
   H  84    4.4805     5.3712     2.8114     3.7221     4.3228     4.5430 
   H  85    1.5967     2.0295     4.7893     5.7602     2.1829     6.1336 
   H  86    1.0812     2.3451     5.2635     6.2555     1.4156     6.7149 
   H  87    6.5366     6.9959     1.4157     1.8396     6.5283     2.8291 
   H  88    0.6200     2.1944     6.9358     7.9221     1.0812     8.3348 
   H  89    0.6200     1.4332     6.4775     7.4450     1.5968     7.7859 
   H  90    8.1429     8.0414     1.8500     0.8500     8.3743     0.9341 
   H  91    1.0813     2.9561     5.9091     6.9090     0.6199     7.4479 
   H  92    1.5968     3.5889     6.5151     7.5132     0.6200     8.1056 
   H  93    1.2346     1.4158     7.1264     8.0818     2.0699     8.3785 
   H  94    8.1891     7.7752     2.3451     1.5968     8.5654     0.6200 
   H  95    8.2154     7.9948     2.0295     1.0812     8.5018     0.6199 
   H  96    7.8266     8.1096     1.8396     1.4157     7.8740     2.2900 
   H  97    2.1829     3.8981     8.1146     9.1145     1.5967     9.6477 
   H  98    1.4156     3.1102     7.5457     8.5429     1.0812     9.0260 
   H  99   10.2902    10.5682     4.2217     3.4601    10.2950     3.8500 
   H 100    3.2657     2.1829     8.5488     9.4356     4.0762     9.5562 
   H 101    2.8114     1.4156     7.7680     8.6473     3.7221     8.7598 
   H 102   11.2267    11.3320     4.9779     4.0761    11.3071     4.1712 
   H 103   10.6876    10.9073     4.5429     3.7220    10.7169     4.0023 
   H 104    7.7571     9.0184     5.1331     5.4894     7.2520     6.4872 
   H 105    7.0220     8.3550     4.9969     5.4894     6.4853     6.4872 
   H 106   10.2040    11.0136     5.3506     5.0717     9.9263     5.8648 
   H 107    8.9132     9.3621     3.2069     2.7430     8.8512     3.4848 
   H 108    8.5416     9.4679     4.3442     4.3786     8.2229     5.3218 
   H 109    3.1409     5.0105     8.4878     9.4802     2.2901    10.1094 
   H 110    2.8292     4.8212     7.5323     8.5162     1.8397     9.1872 
   H 111    9.9460    11.0374     6.0969     6.0723     9.5117     6.9801 
   H 112   10.2876    10.2041     3.9716     2.9898    10.4733     2.8556 
   H 113   10.9100    10.7214     4.6148     3.6167    11.1386     3.3038 
   H 114    8.6950     9.4107     3.7501     3.5906     8.4926     4.4749 
   H 115    9.2945     9.8918     3.9253     3.5591     9.1464     4.3330 
   H 116   11.6958    12.3583     6.3328     5.8193    11.4814     6.4221 
   H 117   10.8179    12.0372     7.3455     7.3421    10.3002     8.2505 
   H 118   10.2065    11.3581     6.5507     6.5468     9.7342     7.4596 
   H 119    9.8150    10.6614     5.1221     4.9155     9.5220     5.7522 
   H 120    7.6682     6.7859     3.3533     3.1408     8.2570     2.2901 
   H 121    8.4604     7.7278     3.3533     2.8292     8.9727     1.8397 
   H 122    7.1666     7.9701     2.9435     3.2069     6.9483     4.2028 
   H 123    8.2375     8.9951     3.5191     3.4849     8.0205     4.4186 
   H 124    4.3433     4.0130    10.2965    11.2254     4.8212    11.4286 
   H 125    4.3433     3.5191     9.8860    10.7764     5.0104    10.8945 
   H 126    7.6619     8.5822     3.6870     3.8859     7.3640     4.8707 
   H 127   10.4295    11.3873     6.0304     5.8536    10.0660     6.6939 
   H 128   12.3236    13.2910     7.7823     7.4796    11.9366     8.2283 
   H 129   11.8086    13.1363     8.6685     8.6824    11.2198     9.5918 
   H 130   12.8834    12.5874     6.6200     5.6200    13.1435     5.1927 
   H 131   11.9183    11.5591     5.7153     4.7206    12.2173     4.2029 
   H 132    7.5208     8.7754     4.9505     5.3381     7.0242     6.3375 
   H 133   10.3263    11.5336     6.8760     6.9036     9.8201     7.8261 
   H 134    8.9737    10.3292     6.4304     6.6915     8.3931     7.6763 
   H 135   13.8804    14.8923     9.3863     9.0478    13.4576     9.7592 
   H 136   13.4253    14.7544    10.1333    10.0650    12.8261    10.9336 
   H 137   14.3823    15.5661    10.4482    10.2247    13.8608    11.0074 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44   10.6386     0.0000 
   C  45   10.0359     1.0000     0.0000 
   C  46    3.6055    11.5351    10.7064     0.0000 
   C  47   11.6267     1.0000     1.7320    12.4316     0.0000 
   C  48    7.3864     5.1962     5.2915     9.7697     6.0828     0.0000 
   C  49    8.6796     4.0000     3.0000     8.4457     4.5826     6.5575 
   C  50   10.8886     2.6458     3.4641    12.5454     3.0000     4.0000 
   C  51    8.2195     4.3589     4.5826    10.3890     5.1962     1.0000 
   C  52   11.0500     1.7321     2.6458    12.4274     2.0000     4.5826 
   C  53   10.8390     4.5826     5.2915    13.0108     5.0001     3.4641 
   C  54   12.0300     1.7320     2.0000    12.5538     1.0000     6.9282 
   C  55    9.8905     2.6763     3.2605    11.6047     3.3230     3.0794 
   C  56    3.4641    12.3243    11.5256     1.0000    13.2412    10.2173 
   C  57   11.6827     4.3590     5.1962    13.7028     4.5826     4.3589 
   C  58    9.1116     4.5826     5.0000    11.3738     5.2915     1.7320 
   C  59   10.9519     5.5678     6.2450    13.3502     6.0000     3.6056 
   C  60    9.4889     3.6426     4.1333    11.4850     4.3221     2.3139 
   C  61   13.0277     2.6457     3.0000    13.4938     1.7320     7.8102 
   C  62   11.8914     6.2450     7.0000    14.3409     6.5575     4.5826 
   C  63    8.5027     4.0535     4.3259    10.5919     4.8705     1.3552 
   C  64   10.1486     4.3832     4.9907    12.3230     4.9271     2.7827 
   C  65   12.6651     6.0828     6.9282    14.9715     6.2450     5.2915 
   C  66   12.1188     7.2111     7.9372    14.7515     7.5498     5.0000 
   C  67    8.2166     5.0534     5.3073    10.6029     5.8618     0.8415 
   C  68    9.9102     5.3215     5.8618    12.3325     5.9089     2.5720 
   C  69    8.9705     5.6107     5.9992    11.5054     6.3211     1.7599 
   C  70   13.5966     6.9282     7.8102    15.9555     7.0000     6.2450 
   C  71   13.0892     7.9373     8.7178    15.7493     8.1854     6.0000 
   C  72   13.7960     7.8103     8.6603    16.3256     7.9373     6.5575 
   H  73    4.8490     6.3398     5.5510     5.2080     7.2588     5.4179 
   H  74    2.3892     8.4385     7.7653     3.7691     9.4085     6.0059 
   H  75    3.0494     8.1762     7.4342     3.5660     9.1206     6.2921 
   H  76    3.0330     7.6932     7.1717     5.3416     8.6902     4.5196 
   H  77    2.3809     8.2580     7.6676     4.5196     9.2469     5.3416 
   H  78    4.5826     6.0819     5.5567     6.2921     7.0775     3.5660 
   H  79    3.9024     6.8493     6.3604     6.0059     7.8481     3.7691 
   H  80    6.4263     4.3786     3.6500     7.1941     5.3219     4.2216 
   H  81    4.8708     8.3022     7.4037     3.5192     9.1345     7.7583 
   H  82    4.2216     9.0616     8.1898     2.6216     9.9216     8.0789 
   H  83    5.4497     5.4894     5.1331     7.4343     6.4872     2.4059 
   H  84    5.1936     5.4895     4.9969     6.8418     6.4873     3.1512 
   H  85    3.1512     8.1867     7.4311     3.4977     9.1249     6.4006 
   H  86    2.4060     8.5729     7.8757     3.4977     9.5353     6.2722 
   H  87    7.4396     3.2069     2.7431     8.6316     4.2029     3.2070 
   H  88    1.4155    10.2618     9.5582     2.3875    11.2231     7.6949 
   H  89    2.1829     9.8717     9.1199     2.0783    10.8129     7.7110 
   H  90    9.3504     2.0790     1.0828     9.7696     2.7609     5.4747 
   H  91    1.5967     9.0945     8.4635     3.7220    10.0761     6.2490 
   H  92    1.0812     9.5888     9.0109     4.0761    10.5805     6.3390 
   H  93    2.3800    10.5422     9.7720     1.4158    11.4746     8.4200 
   H  94    9.5623     3.1671     2.1944     9.5022     3.6167     6.5860 
   H  95    9.4880     2.4267     1.4332     9.7267     2.9898     5.9238 
   H  96    8.7993     1.8397     1.4158     9.7915     2.8292     3.9755 
   H  97    0.6199    11.2584    10.6549     3.6166    12.2467     7.9407 
   H  98    0.6200    10.7767    10.1282     2.9898    11.7550     7.7808 
   H  99   11.1958     0.8501     1.8500    12.2597     0.9341     5.2652 
   H 100    4.1713    12.0125    11.1643     0.6200    12.8938    10.3723 
   H 101    4.0024    11.2321    10.3771     0.6200    12.1076     9.7461 
   H 102   12.2348     1.5967     2.3451    13.0491     0.6200     6.5338 
   H 103   11.6265     1.0812     2.0295    12.6090     0.6200     5.7469 
   H 104    7.8420     5.4395     5.6350    10.3305     6.2748     0.6200 
   H 105    7.0554     5.8078     5.8749     9.6173     6.7004     0.6200 
   H 106   10.6755     3.4135     4.1513    12.5600     3.8399     3.5144 
   H 107    9.7275     1.4158     1.8396    11.0141     2.2901     3.7980 
   H 108    8.9545     3.7111     4.0771    10.9597     4.4802     1.8500 
   H 109    1.4158    11.4332    10.9185     4.8213    12.4318     7.6319 
   H 110    1.4158    10.3988     9.9108     5.0104    11.3984     6.5674 
   H 111   10.1442     4.9268     5.5157    12.4556     5.4748     2.7609 
   H 112   11.4352     1.4155     1.4332    11.9339     1.0812     6.5469 
   H 113   12.1103     2.1829     2.1944    12.4535     1.5968     7.3422 
   H 114    9.2972     2.6677     3.0691    10.9848     3.4563     2.6893 
   H 115    9.9782     2.0571     2.6607    11.5061     2.7370     3.4830 
   H 116   12.2649     3.5191     4.4726    13.9608     3.4849     5.1927 
   H 117   10.8516     6.1177     6.7558    13.3848     6.5861     3.6167 
   H 118   10.3320     5.3983     5.9980    12.7441     5.9238     2.9898 
   H 119   10.2629     3.4769     4.1339    12.1920     4.0019     3.0874 
   H 120    9.2463     5.1927     4.2100     8.4439     5.6199     7.9350 
   H 121    9.9710     4.4186     3.4849     9.4132     4.7206     7.8169 
   H 122    7.7549     3.5191     3.4849     9.5037     4.4726     1.8397 
   H 123    8.8196     2.9436     3.2069    10.5522     3.7980     2.2901 
   H 124    4.4726    13.7398    12.9380     2.2900    14.6552    11.5324 
   H 125    4.8708    13.3491    12.5045     1.8396    14.2336    11.5469 
   H 126    8.1171     3.7909     3.9356    10.0719     4.6773     1.4070 
   H 127   10.7526     4.3446     5.0517    12.8726     4.7723     3.3983 
   H 128   12.5954     5.5286     6.3988    14.7771     5.6520     5.2100 
   H 129   11.6923     7.4070     8.0774    14.4143     7.8169     4.7206 
   H 130   14.1204     4.0130     4.2100    14.3157     3.1407     9.2024 
   H 131   13.2023     3.5192     3.4849    13.2842     2.8292     8.6824 
   H 132    7.6248     5.3965     5.5501    10.0907     6.2539     0.3895 
   H 133   10.3859     5.7989     6.3902    12.8873     6.3252     3.1177 
   H 134    8.8954     6.2251     6.5937    11.5820     6.9410     2.0056 
   H 135   14.0809     6.9559     7.8743    16.3604     6.9386     6.7055 
   H 136   13.2792     8.5255     9.2900    16.0335     8.7923     6.3328 
   H 137   14.3916     8.3334     9.2024    16.9416     8.4158     7.1725 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    6.2450     0.0000 
   C  51    6.2450     3.0000     0.0000 
   C  52    5.5678     1.0000     3.6055     0.0000 
   C  53    7.8103     2.0000     2.6458     3.0000     0.0000 
   C  54    4.3589     4.0000     6.0828     3.0000     6.0000     0.0000 
   C  55    5.7476     1.0000     2.0885     1.5321     2.0750     4.2883 
   C  56    9.3642    13.1969    10.9011    13.1358    13.5417    13.4060 
   C  57    7.9373     1.7321     3.4641     2.6458     1.0000     5.5678 
   C  58    7.0000     2.6457     1.0000     3.4641     1.7321     6.2450 
   C  59    8.6603     3.0000     3.0000     4.0000     1.0000     7.0000 
   C  60    6.3663     1.7320     1.3288     2.4953     1.5958     5.2827 
   C  61    5.1962     4.5826     6.9282     3.6056     6.5575     1.0000 
   C  62    9.5394     3.6055     4.0000     4.5826     1.7320     7.5498 
   C  63    6.1289     2.6457     0.3570     3.2517     2.4192     5.7702 
   C  64    7.3479     2.0000     1.9513     2.9595     0.6946     5.9191 
   C  65    9.6437     3.4641     4.5826     4.3589     2.0000     7.2111 
   C  66   10.3923     4.5826     4.5826     5.5677     2.6457     8.5440 
   C  67    6.9324     3.4641     0.7288     4.1777     2.6634     6.7686 
   C  68    8.0304     3.0000     2.0522     3.9545     1.3129     6.8958 
   C  69    7.8434     3.6055     1.6040     4.4705     2.2425     7.2761 
   C  70   10.5830     4.3589     5.5677     5.1961     2.9999     7.9372 
   C  71   11.2695     5.2915     5.5678     6.2450     3.4641     9.1652 
   C  72   11.3579     5.1962     6.0000     6.0828     3.6055     8.8882 
   H  73    3.8307     7.4391     5.7315     7.2427     8.1919     7.4704 
   H  74    6.2906     9.0175     6.6620     9.0397     9.3012     9.7428 
   H  75    5.7021     8.9963     6.8503     8.9266     9.4568     9.3775 
   H  76    6.3388     7.8593     5.2690     8.0220     7.9120     9.1709 
   H  77    6.5259     8.5893     6.0699     8.6998     8.7154     9.6651 
   H  78    4.9536     6.4128     4.1010     6.4894     6.7191     7.5551 
   H  79    5.7517     6.9947     4.4594     7.1518     7.1050     8.3555 
   H  80    2.7880     5.5156     4.2394     5.2652     6.4671     5.6234 
   H  81    4.9471     9.7078     8.1058     9.4150    10.5567     9.1564 
   H  82    5.8271    10.3235     8.5203    10.0928    11.0454     9.9863 
   H  83    5.1957     5.4394     2.9560     5.6350     5.5908     7.0886 
   H  84    4.6340     5.8078     3.5889     5.8750     6.1775     6.9906 
   H  85    5.6411     9.0519     6.9434     8.9655     9.5422     9.3651 
   H  86    6.2945     9.2221     6.9114     9.2199     9.5463     9.8428 
   H  87    3.3533     3.9755     2.9436     3.7980     4.9563     4.7206 
   H  88    7.8438    10.8549     8.4182    10.8876    11.0639    11.5181 
   H  89    7.2349    10.6461     8.3624    10.6081    10.9979    11.0505 
   H  90    1.9294     4.3786     4.9267     3.6500     6.0723     2.7879 
   H  91    7.0987     9.5035     6.9905     9.5945     9.6355    10.4529 
   H  92    7.8072     9.8076     7.1543     9.9720     9.7818    11.0091 
   H  93    7.7816    11.3585     9.0789    11.3093    11.7154    11.6855 
   H  94    1.0812     5.6193     6.1177     4.8385     7.3422     3.3039 
   H  95    1.5968     4.8263     5.3983     4.0630     6.5469     2.8556 
   H  96    3.1408     3.2070     3.3800     2.7431     4.6696     3.3533 
   H  97    9.2657    11.4878     8.7911    11.6607    11.4001    12.6485 
   H  98    8.5973    11.1677     8.5782    11.2785    11.2134    12.1107 
   H  99    4.8501     2.0790     4.3442     1.0828     4.0771     1.9294 
   H 100    8.8125    13.0913    10.9788    12.9488    13.5943    12.9823 
   H 101    8.0161    12.3580    10.3160    12.1934    12.9153    12.1882 
   H 102    5.1332     3.1671     5.6148     2.1943     5.1440     1.0813 
   H 103    4.9969     2.4267     4.8210     1.4332     4.4225     1.5968 
   H 104    7.0887     3.9399     1.0812     4.6339     3.1021     7.1640 
   H 105    6.9907     4.5875     1.5967     5.1957     3.8917     7.5396 
   H 106    6.7807     0.8500     2.5385     1.8430     1.1723     4.8393 
   H 107    4.4186     1.8397     2.9436     1.4158     3.4850     3.1407 
   H 108    6.0969     2.1500     0.8500     2.7879     2.0791     5.4058 
   H 109    9.8333    11.3830     8.5486    11.6576    11.0871    12.9181 
   H 110    8.9719    10.3095     7.4779    10.5908    10.0264    11.9081 
   H 111    7.8022     2.5343     2.0791     3.5032     0.8500     6.4671 
   H 112    3.7689     3.9399     5.7469     2.9561     5.9239     0.6200 
   H 113    4.1189     4.5875     6.5339     3.5889     6.5861     0.6200 
   H 114    5.3224     1.5968     1.7497     1.9188     2.5071     4.3679 
   H 115    5.2558     1.0813     2.5280     1.1298     2.6372     3.6876 
   H 116    7.4070     1.4158     4.2100     1.8396     2.2901     4.4186 
   H 117    9.0712     3.5889     3.1671     4.5875     1.5967     7.5856 
   H 118    8.2753     2.9560     2.4267     3.9399     1.0812     6.9193 
   H 119    6.6399     1.1121     2.1114     2.0403     1.1767     4.9941 
   H 120    1.4157     7.5792     7.6540     6.8428     9.2024     5.1927 
   H 121    1.4158     6.9386     7.4070     6.1257     8.6825     4.2029 
   H 122    4.8399     3.1408     1.4158     3.3533     3.6201     5.2330 
   H 123    5.2101     2.0699     1.4158     2.3800     2.7431     4.6695 
   H 124   10.7342    14.5934    12.2470    14.5454    14.8917    14.8114 
   H 125   10.1417    14.3845    12.1953    14.2645    14.8255    14.3232 
   H 126    5.5536     2.8292     0.6970     3.2601     2.9591     5.5228 
   H 127    7.5798     1.7732     2.5392     2.7727     0.2399     5.7722 
   H 128    9.1698     2.9436     4.4187     3.7980     1.7732     6.6110 
   H 129   10.4108     4.8212     4.4186     5.8193     2.8291     8.8161 
   H 130    5.8809     5.9770     8.3333     5.0104     7.9350     2.2901 
   H 131    4.8399     5.8193     7.8743     4.8213     7.8170     1.8397 
   H 132    6.9170     4.0130     1.0677     4.6662     3.2813     7.1260 
   H 133    8.6288     3.3533     2.6648     4.3396     1.4381     7.3209 
   H 134    8.3458     4.2101     2.1090     5.0868     2.7246     7.8948 
   H 135   10.7175     4.4726     5.9770     5.2330     3.3532     7.8437 
   H 136   11.7968     5.8809     5.9770     6.8428     4.0130     9.7747 
   H 137   11.9334     5.7415     6.6200     6.6018     4.2100     9.3512 

              C  55      C  56      C  57      C  58      C  59      C  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56   12.2371     0.0000 
   C  57    2.2770    14.2765     0.0000 
   C  58    1.9733    11.8695     2.6458     0.0000 
   C  59    2.9930    13.8198     1.7320     2.0000     0.0000 
   C  60    1.0000    12.0505     2.2267     0.9749     2.3065     0.0000 
   C  61    5.0268    14.3584     6.0000     7.0000     7.5499     6.0264 
   C  62    3.8066    14.7999     2.0000     3.0000     1.0000     3.2411 
   C  63    1.7320    11.1266     3.1848     0.9189     2.8772     1.0000 
   C  64    1.7321    12.8490     1.5958     1.0549     1.3129     1.0000 
   C  65    3.9204    15.4750     1.7320     3.6056     1.7320     3.5939 
   C  66    4.7056    15.1540     2.9999     3.6055     1.7320     4.0345 
   C  67    2.6457    11.0576     3.5940     0.9491     2.7641     1.7321 
   C  68    2.6457    12.7893     2.3065     1.0814     1.0419     1.7321 
   C  69    2.9999    11.9227     3.2411     1.0311     2.0109     2.0000 
   C  70    4.8889    16.4477     2.6457     4.5826     2.6457     4.5935 
   C  71    5.5385    16.1461     3.6055     4.5826     2.6458     4.9460 
   C  72    5.6174    16.7672     3.4641     5.0001     3.0000     5.1840 
   H  73    6.5475     5.9851     8.7523     6.7253     8.7172     6.6036 
   H  74    8.0416     4.2407    10.0411     7.6348     9.5974     7.8144 
   H  75    8.0463     4.2104    10.1374     7.8428     9.8326     7.9216 
   H  76    6.8624     5.7117     8.7141     6.2059     8.1250     6.5004 
   H  77    7.5977     4.8829     9.5010     7.0175     8.9470     7.2804 
   H  78    5.4309     6.8439     7.4329     5.0922     7.0821     5.2076 
   H  79    5.9991     6.4551     7.8843     5.4170     7.3661     5.6635 
   H  80    4.6723     7.9548     6.9262     5.1790     7.1079     4.8737 
   H  81    8.8548     4.4726    11.0886     9.1004    11.0926     8.9647 
   H  82    9.4355     3.5668    11.6331     9.5202    11.5201     9.4663 
   H  83    4.4422     7.9513     6.3409     3.9399     5.9238     4.1157 
   H  84    4.8302     7.4226     6.8638     4.5875     6.5861     4.6434 
   H  85    8.1075     4.1712    10.2125     7.9379     9.9303     8.0004 
   H  86    8.2519     4.0023    10.2742     7.8889     9.8576     8.0483 
   H  87    3.1220     9.3398     5.3801     3.7980     5.6520     3.3747 
   H  88    9.8743     2.5563    11.8349     9.3707    11.3005     9.6099 
   H  89    9.6830     2.5563    11.7227     9.3384    11.3031     9.4975 
   H  90    3.9986    10.6182     6.0969     5.5156     6.9801     4.7497 
   H  91    8.5138     4.0023    10.4240     7.9339     9.8542     8.2035 
   H  92    8.8095     4.1712    10.6153     8.0581     9.9212     8.4159 
   H  93   10.3976     1.8397    12.4411    10.0535    12.0152    10.2158 
   H  94    5.2690    10.4098     7.3456     6.7558     8.2506     6.0125 
   H  95    4.4748    10.5995     6.5508     5.9980     7.4597     5.2333 
   H  96    2.6116    10.5499     4.8400     3.9755     5.5286     3.2522 
   H  97   10.4888     3.3038    12.2552     9.6699    11.4873    10.0699 
   H  98   10.1741     2.8556    12.0327     9.4942    11.3690     9.8230 
   H  99    2.4057    13.0252     3.7111     4.3786     5.0766     3.4056 
   H 100   12.1588     1.0813    14.2743    11.9664    13.9469    12.0605 
   H 101   11.4353     1.5967    13.5735    11.3091    13.2984    11.3680 
   H 102    3.6486    13.8606     4.6148     5.6192     6.1381     4.6444 
   H 103    2.8541    13.3906     3.9716     4.8262     5.4215     3.8515 
   H 104    3.1025    10.7528     4.0506     1.4155     3.1102     2.2084 
   H 105    3.6848    10.0106     4.8281     2.1828     3.8981     2.8783 
   H 106    1.0681    13.1600     1.2112     1.9654     2.1680     1.2111 
   H 107    1.4264    11.7298     3.5192     3.2069     4.4187     2.3047 
   H 108    1.2577    11.5188     2.7609     0.9341     2.6782     0.5365 
   H 109   10.3851     4.4727    11.9898     9.3586    11.0723     9.8629 
   H 110    9.3118     4.8708    10.9233     8.2963    10.0324     8.7906 
   H 111    2.2651    12.9451     1.8500     1.0829     0.9341     1.4386 
   H 112    4.0832    12.7863     5.5909     5.9981     6.9193     5.0566 
   H 113    4.8187    13.3296     6.1775     6.7558     7.5856     5.8041 
   H 114    0.6200    11.6180     2.8487     1.9387     3.3397     1.0812 
   H 115    0.6201    12.1777     2.6860     2.5579     3.5844     1.5968 
   H 116    2.3878    14.6118     1.4158     3.6200     3.1408     2.8817 
   H 117    3.4954    13.8136     2.3451     2.1943     0.6200     2.7092 
   H 118    2.7442    13.2063     2.0295     1.4332     0.6200     1.9177 
   H 119    0.8983    12.7790     1.5201     1.5679     2.1115     0.7852 
   H 120    7.1327     9.4134     9.2900     8.4157    10.0650     7.7760 
   H 121    6.6099    10.3691     8.6686     8.0774     9.5919     7.3496 
   H 122    2.1503    10.1083     4.2101     2.2901     4.2101     2.0304 
   H 123    1.0764    11.1716     3.2069     1.8396     3.4849     1.1797 
   H 124   13.6285     1.4158    15.6446    13.2052    15.1380    13.4180 
   H 125   13.4422     1.4158    15.5304    13.1743    15.1405    13.3096 
   H 126    1.8397    10.6349     3.6418     1.5388     3.4831     1.4158 
   H 127    1.8396    13.4162     0.9780     1.6742     1.2305     1.4157 
   H 128    3.4999    15.3142     1.2347     3.4849     1.8397     3.3107 
   H 129    4.8189    14.7850     3.3532     3.4849     1.8396     4.0505 
   H 130    6.4425    15.2175     7.3297     8.4157     8.9210     7.4420 
   H 131    6.1263    14.1953     7.3298     8.0774     8.8162     7.1186 
   H 132    3.1408    10.5176     4.2137     1.5682     3.3314     2.2901 
   H 133    3.1407    13.3234     2.3344     1.7013     0.6930     2.2900 
   H 134    3.6200    11.9510     3.7214     1.6501     2.2962     2.6200 
   H 135    5.1060    16.8767     2.8291     5.0104     3.1407     4.9214 
   H 136    6.0864    16.3981     4.2100     5.0105     3.1408     5.4467 
   H 137    6.2023    17.3785     4.0130     5.6200     3.6200     5.7942 

              C  61      C  62      C  63      C  64      C  65      C  66
              ------------------------------------------------------------------
   C  61    0.0000 
   C  62    8.0000     0.0000 
   C  63    6.6020     3.8724     0.0000 
   C  64    6.5650     2.2425     1.7321     0.0000 
   C  65    7.5498     1.0000     4.3916     2.6633     0.0000 
   C  66    9.0000     1.0000     4.5190     3.0447     1.7320     0.0000 
   C  67    7.5919     3.7430     1.0001     2.0000     4.4534     4.1900 
   C  68    7.5597     2.0108     2.0001     1.0000     2.7640     2.5308 
   C  69    8.0260     2.9213     1.7321     1.7320     3.7429     3.2478 
   C  70    8.1853     1.7320     5.3854     3.6604     1.0000     2.0000 
   C  71    9.5394     1.7321     5.4899     3.9466     2.0000     1.0001 
   C  72    9.1652     2.0000     5.8677     4.2000     1.7321     1.7321 
   H  73    8.4441     9.7144     5.8426     7.5375    10.1915    10.3079 
   H  74   10.7347    10.5839     6.8860     8.6087    11.2396    10.9826 
   H  75   10.3573    10.8288     7.0399     8.7720    11.4280    11.2921 
   H  76   10.1705     9.0976     5.5298     7.2176     9.8032     9.4437 
   H  77   10.6642     9.9222     6.3207     8.0208    10.6189    10.2733 
   H  78    8.5546     8.0789     4.2999     6.0308     8.6816     8.5603 
   H  79    9.3539     8.3496     4.7051     6.4106     9.0220     8.7461 
   H  80    6.6161     8.0853     4.2615     5.8538     8.4571     8.7790 
   H  81   10.0674    12.0896     8.2175     9.9075    12.5567    12.6790 
   H  82   10.9112    12.5201     8.6638    10.3798    13.0414    13.0562 
   H  83    8.0745     6.9193     3.1756     4.8989     7.5383     7.3967 
   H  84    7.9887     7.5856     3.7631     5.4946     8.1542     8.1090 
   H  85   10.3416    10.9275     7.1273     8.8592    11.5175    11.4003 
   H  86   10.8308    10.8463     7.1288     8.8549    11.4921    11.2553 
   H  87    5.7153     6.6110     2.8862     4.3690     6.9343     7.3542 
   H  88   12.5029    12.2738     8.6615    10.3695    12.9730    12.6069 
   H  89   12.0243    12.2896     8.5803    10.3064    12.9424    12.6823 
   H  90    3.7513     7.8021     4.7303     5.6846     7.8213     8.7018 
   H  91   11.4490    10.8252     7.2432     8.9409    11.5327    11.1556 
   H  92   12.0084    10.8710     7.4327     9.0899    11.6266    11.1321 
   H  93   12.6523    13.0005     9.2981    11.0237    13.6580    13.3839 
   H  94    4.1190     9.0712     5.9444     6.9536     9.0740     9.9726 
   H  95    3.7689     8.2753     5.2075     6.1660     8.2784     9.1796 
   H  96    4.3433     6.3988     3.1799     4.2187     6.5242     7.2598 
   H  97   13.6460    12.4170     9.0801    10.7118    13.2064    12.6165 
   H  98   13.1039    12.3211     8.8479    10.5203    13.0711    12.5825 
   H  99    2.6216     5.6632     4.0078     3.9930     5.4057     6.6499 
   H 100   13.9100    14.9391    11.1762    12.9081    15.5604    15.3586 
   H 101   13.1143    14.2941    10.5012    12.2330    14.8915    14.7433 
   H 102    1.4156     6.6126     5.2775     5.1523     6.2097     7.6119 
   H 103    2.1829     5.9534     4.4823     4.3892     5.6266     6.9482 
   H 104    8.0067     4.0630     1.4070     2.4548     4.8262     4.4224 
   H 105    8.4268     4.8384     1.9537     3.2339     5.6192     5.1440 
   H 106    5.4325     2.8493     2.2103     1.1723     2.8656     3.8006 
   H 107    4.0130     5.2101     2.6384     3.1525     5.2331     6.1257 
   H 108    6.2066     3.6500     0.4971     1.4264     4.0771     4.3786 
   H 109   13.9179    11.9625     8.8630    10.4127    12.8037    12.0738 
   H 110   12.9070    10.9343     7.7908     9.3495    11.7622    11.0761 
   H 111    7.1080     1.9293     1.9436     0.5481     2.5342     2.6215 
   H 112    1.5967     7.5383     5.4514     5.7722     7.2795     8.5212 
   H 113    1.0812     8.1542     6.2338     6.4793     7.8279     9.1464 
   H 114    5.1873     4.2250     1.4155     2.0295     4.4362     5.0713 
   H 115    4.4562     4.3589     2.1828     2.3452     4.3885     5.2813 
   H 116    4.7206     3.3533     3.8732     2.6851     2.8292     4.3433 
   H 117    8.1542     1.0813     3.1110     1.7674     2.0296     1.4156 
   H 118    7.5383     1.5968     2.3390     1.0155     2.3451     2.1829 
   H 119    5.6451     2.9083     1.7852     0.9252     3.0634     3.8121 
   H 120    5.8808    10.9336     7.5430     8.7535    11.0074    11.7967 
   H 121    4.8399    10.4108     7.2499     8.2942    10.3992    11.3139 
   H 122    6.1648     5.1928     1.3716     2.9768     5.6200     5.8809 
   H 123    5.5285     4.4186     1.1252     2.1795     4.7206     5.2100 
   H 124   15.7598    16.1105    12.4824    14.1977    16.8089    16.4300 
   H 125   15.2496    16.1267    12.4065    14.1356    16.7770    16.5079 
   H 126    6.4037     4.4737     0.6199     2.2901     4.9518     5.1371 
   H 127    6.3417     1.9671     2.2900     0.6200     2.1837     2.8855 
   H 128    6.9343     1.4158     4.1888     2.4674     0.6200     2.2900 
   H 129    9.3254     1.4158     4.4029     3.1007     2.2901     0.6200 
   H 130    1.4158     9.3254     8.0103     7.9676     8.8161    10.3239 
   H 131    1.4158     9.3255     7.5723     7.7559     8.9210    10.3240 
   H 132    7.9855     4.2916     1.4158     2.6200     5.0404     4.6636 
   H 133    7.9358     1.5077     2.6200     1.4157     2.3779     1.9197 
   H 134    8.6460     3.0899     2.2902     2.2901     3.9966     3.2244 
   H 135    8.0177     2.2901     5.7695     4.0376     1.4158     2.6200 
   H 136   10.1570     2.2901     5.9268     4.4530     2.6200     1.4158 
   H 137    9.5825     2.6200     6.4868     4.8139     2.2901     2.2901 

              C  67      C  68      C  69      C  70      C  71      C  72
              ------------------------------------------------------------------
   C  67    0.0000 
   C  68    1.7321     0.0000 
   C  69    1.0000     1.0000     0.0000 
   C  70    5.4039     3.6875     4.6368     0.0000 
   C  71    5.1891     3.5162     4.2472     1.7321     0.0000 
   C  72    5.7227     3.9950     4.8492     1.0001     1.0000     0.0000 
   H  73    6.1541     7.7814     7.1470    11.1913    11.2975    11.7103 
   H  74    6.8421     8.5736     7.7369    12.2163    11.9803    12.5634 
   H  75    7.1111     8.8293     8.0477    12.4170    12.2922    12.8231 
   H  76    5.3611     7.0892     6.2113    10.7635    10.4372    11.0576 
   H  77    6.1830     7.9128     7.0399    11.5829    11.2669    11.8851 
   H  78    4.3718     6.0824     5.3259     9.6687     9.5600    10.0745 
   H  79    4.6068     6.3389     5.4995     9.9927     9.7444    10.3263 
   H  80    4.8045     6.2602     5.7963     9.4537     9.7428    10.0535 
   H  81    8.5138    10.1546     9.5015    13.5567    13.6701    14.0849 
   H  82    8.8681    10.5509     9.8373    14.0398    14.0536    14.5200 
   H  83    3.2078     4.9198     4.1653     8.5212     8.3962     8.9132 
   H  84    3.9231     5.6055     4.9011     9.1464     9.1062     9.5850 
   H  85    7.2161     8.9308     8.1579    12.5081    12.4004    12.9233 
   H  86    7.1063     8.8369     8.0084    12.4714    12.2537    12.8289 
   H  87    3.6017     4.8714     4.5466     7.9275     8.2973     8.5572 
   H  88    8.5364    10.2652     9.3833    13.9371    13.5971    14.2315 
   H  89    8.5477    10.2793     9.4384    13.9205    13.6791    14.2685 
   H  90    5.6521     6.4719     6.4576     8.7362     9.5327     9.5484 
   H  91    7.0905     8.8177     7.9322    12.4933    12.1462    12.7807 
   H  92    7.1738     8.8795     7.9538    12.5669    12.1109    12.7936 
   H  93    9.2578    10.9898    10.1424    14.6351    14.3797    14.9768 
   H  94    6.8355     7.7292     7.6763     9.9776    10.8013    10.8037 
   H  95    6.1222     6.9558     6.9363     9.1851    10.0051    10.0076 
   H  96    4.1071     4.9551     4.9080     7.4796     8.1293     8.2283 
   H  97    8.7655    10.4465     9.4960    14.1292    13.5795    14.3049 
   H  98    8.6177    10.3275     9.4048    14.0146    13.5602    14.2451 
   H  99    4.9873     4.9754     5.4055     6.2066     7.3159     7.1185 
   H 100   11.2038    12.9321    12.1116    16.5464    16.3569    16.9262 
   H 101   10.5706    12.2926    11.4958    15.8818    15.7430    16.2873 
   H 102    6.2538     6.1485     6.6397     6.9000     8.1849     7.8630 
   H 103    5.4571     5.3808     5.8489     6.3803     7.5716     7.3174 
   H 104    0.4809     2.0683     1.1749     5.7556     5.4215     6.0148 
   H 105    1.2341     2.8574     1.9227     6.5415     6.1381     6.7706 
   H 106    2.8655     2.1679     2.8493     3.8249     4.5677     4.5778 
   H 107    3.6384     4.0268     4.2267     6.1648     6.9387     6.9560 
   H 108    1.3976     1.9341     1.9234     5.0766     5.3219     5.6234 
   H 109    8.4248    10.0424     9.0623    13.6909    13.0109    13.7882 
   H 110    7.3661     8.9987     8.0250    12.6593    12.0246    12.7820 
   H 111    1.9278     0.4892     1.3954     3.5032     3.5669     3.9271 
   H 112    6.4511     6.7242     7.0259     8.0586     9.1957     8.9848 
   H 113    7.2338     7.4464     7.7860     8.5572     9.7779     9.5075 
   H 114    2.4059     2.8113     2.9560     5.4201     5.9512     6.1029 
   H 115    3.1512     3.2657     3.5889     5.3302     6.0865     6.1077 
   H 116    4.5392     3.5794     4.4169     3.5191     4.8213     4.4727 
   H 117    2.7929     1.1160     1.8930     2.8114     2.4060     2.9562 
   H 118    2.1488     0.4218     1.4039     3.2657     3.1513     3.5889 
   H 119    2.4488     1.9146     2.4972     4.0478     4.6403     4.7391 
   H 120    8.3358     9.4453     9.2544    11.9333    12.6651    12.7289 
   H 121    8.1170     9.0619     8.9813    11.2926    12.1402    12.1304 
   H 122    2.0928     3.3705     3.0198     6.6200     6.8429     7.1726 
   H 123    2.1211     2.8255     2.8031     5.7152     6.1257     6.3470 
   H 124   12.3739    14.1025    13.2155    17.7744    17.4166    18.0646 
   H 125   12.3843    14.1162    13.2682    17.7568    17.5028    18.1037 
   H 126    1.4157     2.6200     2.2900     5.9500     6.1051     6.4636 
   H 127    2.6200     1.4157     2.2900     3.1818     3.6989     3.8185 
   H 128    4.3884     2.7928     3.7927     1.4157     2.6200     2.2901 
   H 129    3.9459     2.4083     2.9628     2.6200     1.4158     2.2901 
   H 130    9.0025     8.9644     9.4415     9.3863    10.8150    10.3791 
   H 131    8.5724     8.7349     9.1084     9.5825    10.9007    10.5568 
   H 132    0.6200     2.2901     1.4157     5.9771     5.6629     6.2496 
   H 133    2.2901     0.6199     1.4157     3.2322     2.9118     3.4438 
   H 134    1.4158     1.4158     0.6201     4.8216     4.2038     4.9089 
   H 135    5.8683     4.1775     5.1496     0.6200     2.2901     1.4158 
   H 136    5.5452     3.9309     4.5730     2.2901     0.6200     1.4158 
   H 137    6.3390     4.6128     5.4574     1.4158     1.4158     0.6200 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    2.4600     0.0000 
   H  75    1.9264     0.8298     0.0000 
   H  76    2.8071     1.6169     2.2129     0.0000 
   H  77    2.7733     0.8704     1.6170     0.8297     0.0000 
   H  78    2.0831     2.6163     2.7508     1.6168     2.2129     0.0000 
   H  79    2.5617     2.2380     2.6163     0.8703     1.6169     0.8297 
   H  80    1.9872     4.1194     3.7995     3.7230     4.0919     2.2096 
   H  81    2.3754     3.0035     2.1855     4.2971     3.7954     4.2706 
   H  82    2.8880     2.7135     1.9972     4.2101     3.5730     4.5201 
   H  83    3.0847     3.7107     3.9099     2.4202     3.1717     1.1641 
   H  84    2.2919     3.2114     3.2805     2.2044     2.8270     0.6145 
   H  85    1.8993     0.9811     0.1585     2.3649     1.7755     2.8488 
   H  86    2.4747     0.2952     0.6660     1.9107     1.1613     2.8418 
   H  87    3.4704     5.2948     5.1329     4.4875     5.0589     2.8750 
   H  88    4.0885     1.8479     2.1626     3.1761     2.3543     4.4434 
   H  89    3.5804     1.7058     1.6965     3.2633     2.4426     4.2899 
   H  90    4.6938     7.0190     6.6110     6.6109     7.0190     5.0270 
   H  91    3.2705     0.8245     1.5982     1.7298     0.9231     3.1062 
   H  92    3.9967     1.6017     2.3945     1.9522     1.3451     3.5170 
   H  93    4.2214     2.4188     2.3843     3.9500     3.1228     5.0083 
   H  94    4.7342     7.1785     6.6445     7.0531     7.3302     5.5624 
   H  95    4.7470     7.1305     6.6733     6.8265     7.1873     5.2703 
   H  96    4.5835     6.6064     6.3726     5.8652     6.4189     4.2504 
   H  97    5.4374     2.9820     3.6009     3.6398     3.0006     5.1997 
   H  98    4.7862     2.3720     2.8994     3.3239     2.5818     4.7891 
   H  99    7.0526     9.0584     8.8470     8.2065     8.8181     6.6150 
   H 100    5.7115     4.3781     4.1393     5.9577     5.1371     6.8788 
   H 101    4.9509     3.8024     3.4663     5.4116     4.6099     6.2170 
   H 102    7.8786    10.0246     9.7403     9.2882     9.8543     7.6780 
   H 103    7.4085     9.4646     9.2288     8.6488     9.2467     7.0502 
   H 104    6.0370     6.5622     6.8773     5.0428     5.8704     4.1661 
   H 105    5.5245     5.8495     6.2121     4.2997     5.1293     3.5575 
   H 106    7.5625     8.9374     8.9945     7.6717     8.4383     6.3215 
   H 107    5.8269     7.6615     7.5230     6.7154     7.3604     5.1479 
   H 108    6.1151     7.2814     7.3982     5.9640     6.7439     4.6773 
   H 109    6.0251     3.6049     4.3508     3.7482     3.3280     5.3650 
   H 110    5.2187     2.9169     3.7271     2.7465     2.4518     4.3550 
   H 111    7.7851     8.7132     8.9257     7.2690     8.0850     6.1751 
   H 112    6.8541     9.1380     8.7637     8.5970     9.0755     6.9838 
   H 113    7.4528     9.7876     9.3749     9.3144     9.7649     7.7071 
   H 114    5.9356     7.4261     7.4263     6.2660     6.9927     4.8179 
   H 115    6.3742     8.0290     7.9698     6.9457     7.6458     5.4458 
   H 116    8.8449    10.4269    10.4120     9.2418     9.9838     7.8182 
   H 117    8.8930     9.6185     9.9037     8.1029     8.9309     7.1640 
   H 118    8.1572     8.9876     9.2345     7.5084     8.3313     6.4856 
   H 119    7.2339     8.5501     8.6260     7.2652     8.0373     5.9362 
   H 120    4.5077     6.8960     6.1990     7.2320     7.2809     6.0068 
   H 121    5.1423     7.5902     6.9497     7.7328     7.8825     6.3683 
   H 122    4.5733     5.8978     5.9380     4.7228     5.4487     3.2836 
   H 123    5.5461     6.9686     6.9893     5.7895     6.5216     4.3560 
   H 124    7.4002     5.6042     5.6188     7.0133     6.1916     8.2184 
   H 125    7.0365     5.5432     5.3988     7.0670     6.2375     8.1077 
   H 126    5.2510     6.3996     6.5102     5.1091     5.8780     3.7918 
   H 127    8.0193     9.1757     9.3139     7.8075     8.6052     6.5837 
   H 128    9.9057    11.0736    11.2191     9.6824    10.4876     8.4870 
   H 129   10.0989    10.6474    10.9940     9.0851     9.9143     8.2850 
   H 130    9.4155    11.7835    11.3418    11.3418    11.7835     9.7354 
   H 131    8.4480    10.8460    10.3733    10.4873    10.8890     8.8964 
   H 132    5.7989     6.3228     6.6344     4.8090     5.6358     3.9227 
   H 133    8.3882     9.1224     9.4011     7.6145     8.4416     6.6599 
   H 134    7.4177     7.8173     8.1863     6.2503     7.0793     5.5115 
   H 135   11.5220    12.6387    12.8092    11.2136    12.0275    10.0683 
   H 136   11.6887    12.2671    12.6125    10.7022    11.5310     9.8987 
   H 137   12.3292    13.1782    13.4417    11.6679    12.4959    10.6934 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    3.0326     0.0000 
   H  81    4.4691     4.1924     0.0000 
   H  82    4.5542     4.8304     0.9072     0.0000 
   H  83    1.5601     2.4418     5.3784     5.6734     0.0000 
   H  84    1.3656     1.8463     4.6081     4.9475     0.7971     0.0000 
   H  85    2.7468     3.8080     2.0285     1.8462     4.0111     3.3648 
   H  86    2.5093     4.2257     2.7806     2.4417     3.9563     3.4256 
   H  87    3.6501     1.5504     5.7385     6.3499     2.3980     2.2861 
   H  88    3.9589     5.9091     3.5956     2.8672     5.4942     5.0473 
   H  89    3.9422     5.4937     2.8162     2.0702     5.4077     4.8664 
   H  90    5.8539     2.9279     6.4029     7.2151     4.8212     4.5259 
   H  91    2.5400     4.8387     3.6871     3.2524     4.0938     3.7202 
   H  92    2.8221     5.4341     4.4690     3.9866     4.3685     4.1248 
   H  93    4.6511     6.1641     3.1269     2.2717     6.1249     5.5839 
   H  94    6.3861     3.3536     6.0158     6.8883     5.5972     5.1528 
   H  95    6.0999     3.1079     6.3039     7.1426     5.1528     4.8005 
   H  96    5.0301     2.5982     6.6842     7.3873     3.7364     3.6657 
   H  97    4.5101     7.0420     5.3074     4.5989     6.0513     5.8098 
   H  98    4.1770     6.4878     4.5177     3.8020     5.7370     5.4036 
   H  99    7.3467     5.0713     9.0828     9.8218     5.9096     6.0081 
   H 100    6.6125     7.6982     3.8654     2.9992     8.0266     7.4196 
   H 101    6.0108     6.9345     3.0691     2.2031     7.3749     6.7384 
   H 102    8.4418     5.9414     9.7421    10.5342     7.0600     7.0840 
   H 103    7.7926     5.4378     9.3833    10.1421     6.3707     6.4468 
   H 104    4.3247     4.8213     8.3742     8.6840     3.0114     3.7662 
   H 105    3.6218     4.5259     7.8164     8.0697     2.4433     3.2326 
   H 106    6.8240     5.7190     9.8891    10.4475     5.2666     5.7374 
   H 107    5.8492     3.8501     8.0096     8.6790     4.3799     4.5349 
   H 108    5.1270     4.4353     8.4831     8.9664     3.5802     4.1183 
   H 109    4.5840     7.4051     6.2701     5.6369     6.0293     5.9454 
   H 110    3.5550     6.4527     5.8080     5.2965     4.9686     4.9205 
   H 111    6.4905     6.1780    10.1603    10.5946     5.0222     5.6680 
   H 112    7.7909     5.0198     8.5396     9.3675     6.5606     6.4284 
   H 113    8.5216     5.6841     9.0093     9.8609     7.3266     7.1643 
   H 114    5.4001     4.0788     8.2521     8.8231     3.8476     4.2149 
   H 115    6.0759     4.4390     8.6303     9.2550     4.5414     4.8338 
   H 116    8.3815     6.9072    11.0958    11.7261     6.8224     7.2159 
   H 117    7.3805     7.3725    11.2649    11.6496     5.9999     6.7021 
   H 118    6.7542     6.5967    10.5320    10.9417     5.3246     6.0000 
   H 119    6.4215     5.4262     9.5751    10.1134     4.8670     5.3588 
   H 120    6.7561     3.9736     4.9465     5.8535     6.4155     5.7792 
   H 121    7.1631     4.2012     5.8971     6.8022     6.5935     6.0474 
   H 122    3.8560     2.8999     6.9367     7.4379     2.3068     2.6883 
   H 123    4.9249     3.7403     7.8833     8.4291     3.3700     3.7575 
   H 124    7.7893     9.3706     5.8080     4.9116     9.3080     8.8051 
   H 125    7.7778     9.0236     5.1961     4.3385     9.2394     8.6668 
   H 126    4.2625     3.6423     7.6237     8.0899     2.7077     3.2303 
   H 127    6.9915     6.2736    10.3798    10.8804     5.4656     6.0334 
   H 128    8.8780     8.1175    12.2574    12.7751     7.3630     7.9387 
   H 129    8.4188     8.6535    12.4597    12.7994     7.1264     7.8633 
   H 130   10.5500     7.6961    10.8274    11.7025     9.3411     9.1922 
   H 131    9.7200     6.7978     9.7860    10.6668     8.5896     8.3765 
   H 132    4.0850     4.6088     8.1334     8.4409     2.7686     3.5253 
   H 133    6.8846     6.8798    10.7597    11.1438     5.4959     6.1964 
   H 134    5.5948     6.1866     9.7457    10.0309     4.3706     5.1389 
   H 135   10.4269     9.7370    13.8761    14.3876     8.9322     9.5305 
   H 136   10.0389    10.1883    14.0552    14.4094     8.7383     9.4678 
   H 137   10.9408    10.6660    14.7037    15.1400     9.5319    10.2048 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    0.7970     0.0000 
   H  87    5.1687     5.4554     0.0000 
   H  88    2.2064     1.6889     7.1376     0.0000 
   H  89    1.6889     1.4516     6.8205     0.7971     0.0000 
   H  90    6.5922     7.1005     2.4758     8.7629     8.2734     0.0000 
   H  91    1.7321     0.9351     5.9122     1.4515     1.6889     7.7589 
   H  92    2.5291     1.7321     6.3845     1.6888     2.2064     8.3619 
   H  93    2.3584     2.1693     7.5171     1.0202     0.7184     8.9016 
   H  94    6.5960     7.2085     3.4355     8.8022     8.2245     1.2708 
   H  95    6.6432     7.1929     2.8610     8.8344     8.3103     0.4839 
   H  96    6.3913     6.7476     1.3800     8.4362     8.0689     1.5504 
   H  97    3.6917     2.9753     8.0589     1.7320     2.5290     9.9645 
   H  98    2.9753     2.3121     7.5999     0.9349     1.7320     9.3910 
   H  99    8.8670     9.2096     3.7687    10.8963    10.5431     2.9279 
   H 100    4.0618     4.1032     9.1589     2.9968     2.6947    10.2059 
   H 101    3.3740     3.5153     8.4109     2.6820     2.1997     9.4136 
   H 102    9.7448    10.1530     4.8032    11.8411    11.4328     3.3536 
   H 103    9.2435     9.6084     4.1891    11.2968    10.9251     3.1079 
   H 104    6.9892     6.8336     3.7365     8.2173     8.2642     5.9096 
   H 105    6.3314     6.1272     3.6657     7.4662     7.5438     6.0081 
   H 106    9.0639     9.1610     4.1712    10.7513    10.6038     4.9823 
   H 107    7.5586     7.8330     2.3902     9.5085     9.2092     2.5982 
   H 108    7.4792     7.5168     2.9766     9.0744     8.9667     4.5826 
   H 109    4.4691     3.6871     8.2314     2.8161     3.5956    10.3249 
   H 110    3.8653     3.0690     7.2046     2.7169     3.3946     9.3551 
   H 111    9.0205     8.9689     4.7344    10.4392    10.4176     6.1798 
   H 112    8.7500     9.2343     4.1751    10.9072    10.4344     2.1684 
   H 113    9.3521     9.8699     4.9330    11.5300    11.0276     2.7695 
   H 114    7.4875     7.6346     2.5314     9.2609     9.0643     3.6701 
   H 115    8.0196     8.2229     2.9052     9.8737     9.6337     3.4512 
   H 116   10.4676    10.6341     5.3763    12.2615    12.0603     5.4893 
   H 117   10.0090     9.8871     5.9668    11.2759    11.3222     7.4455 
   H 118    9.3343     9.2496     5.1763    10.6842    10.6934     6.6627 
   H 119    8.6989     8.7777     3.8878    10.3573    10.2234     4.8961 
   H 120    6.1067     6.8420     4.7431     8.2421     7.5519     3.2037 
   H 121    6.8730     7.5689     4.6200     9.0523     8.3972     2.6121 
   H 122    6.0084     6.1138     1.5289     7.7262     7.5522     3.6378 
   H 123    7.0546     7.1815     2.2146     8.7992     8.6162     3.6760 
   H 124    5.5835     5.3795    10.7509     3.8376     3.9474    12.0240 
   H 125    5.3348     5.2854    10.4698     3.9475     3.8375    11.5473 
   H 126    6.5914     6.6326     2.2763     8.1999     8.0817     4.2371 
   H 127    9.3966     9.4172     4.7548    10.9495    10.8685     5.8354 
   H 128   11.3018    11.3176     6.5783    12.8368    12.7691     7.3205 
   H 129   11.1077    10.9253     7.2796    12.2317    12.3391     8.7841 
   H 130   11.3113    11.8556     6.9530    13.5027    12.9743     4.7700 
   H 131   10.3363    10.9050     6.1917    12.5360    11.9870     3.8774 
   H 132    6.7461     6.5935     3.5639     7.9845     8.0255     5.7843 
   H 133    9.5057     9.3897     5.4889    10.7892    10.8268     7.0396 
   H 134    8.3046     8.0970     5.0175     9.3988     9.5059     7.0185 
   H 135   12.8952    12.8882     8.1966    14.3810    14.3393     8.8392 
   H 136   12.7255    12.5452     8.7696    13.8436    13.9579    10.0848 
   H 137   13.5422    13.4445     9.1652    14.8407    14.8830    10.1089 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.7970     0.0000 
   H  93    2.3068     2.6882     0.0000 
   H  94    7.9689     8.6441     8.7942     0.0000 
   H  95    7.8918     8.5233     8.9179     0.7971     0.0000 
   H  96    7.2555     7.7514     8.7497     2.7806     2.0284     0.0000 
   H  97    2.2063     1.6888     2.5615    10.1604    10.0973     9.4192 
   H  98    1.6888     1.4515     1.8099     9.5203     9.4978     8.9386 
   H  99    9.6799    10.1318    11.2254     4.0046     3.2743     2.4759 
   H 100    4.3420     4.6853     2.0355     9.8799    10.1413    10.2906 
   H 101    3.8883     4.3420     1.6621     9.0830     9.3457     9.5216 
   H 102   10.6880    11.1856    12.0946     4.1347     3.5519     3.4355 
   H 103   10.1002    10.5666    11.6011     4.0851     3.4019     2.8610 
   H 104    6.7670     6.8119     8.9688     7.0600     6.3708     4.3800 
   H 105    6.0147     6.0327     8.2422     7.0839     6.4467     4.5349 
   H 106    9.3604     9.5994    11.3213     6.2458     5.4487     3.6589 
   H 107    8.2421     8.6554     9.9070     3.8638     3.0670     1.3800 
   H 108    7.6670     7.8809     9.6850     5.8259     5.0653     3.0453 
   H 109    2.7806     2.0285     3.7289    10.6570    10.5088     9.6106 
   H 110    2.1354     1.3414     3.7288     9.7504     9.5605     8.5846 
   H 111    8.9984     9.0997    11.1320     7.4456     6.6628     4.6905 
   H 112    9.8545    10.4203    11.0676     2.7303     2.2430     2.8283 
   H 113   10.5220    11.1097    11.6433     3.0401     2.7302     3.6052 
   H 114    7.9067     8.2159     9.7786     4.9350     4.1535     2.1892 
   H 115    8.5504     8.8979    10.3424     4.7169     3.9200     2.1582 
   H 116   10.9008    11.1849    12.7732     6.6669     5.8977     4.5048 
   H 117    9.8249     9.8420    12.0284     8.7128     7.9279     5.9610 
   H 118    9.2373     9.3012    11.4046     7.9279     7.1457     5.1696 
   H 119    8.9600     9.1880    10.9414     6.1663     5.3715     3.5004 
   H 120    7.7203     8.4785     8.0050     2.0284     2.7806     4.5379 
   H 121    8.4083     9.1384     8.8921     1.3414     2.1355     4.1077 
   H 122    6.3638     6.6736     8.2689     4.7740     4.0920     2.1385 
   H 123    7.4374     7.7384     9.3319     4.9190     4.1585     2.1386 
   H 124    5.2854     5.3348     3.2380    11.7881    11.9968    11.9654 
   H 125    5.3795     5.5835     3.1269    11.2118    11.4811    11.6191 
   H 126    6.8007     7.0395     8.8000     5.4218     4.7066     2.6944 
   H 127    9.5268     9.6907    11.5866     7.1050     6.3095     4.4395 
   H 128   11.4072    11.5430    13.4868     8.5627     7.7698     6.0744 
   H 129   10.7827    10.7242    13.0339    10.0521     9.2660     7.3024 
   H 130   12.5287    13.1278    13.5712     4.8142     4.6686     5.6083 
   H 131   11.6066    12.2292    12.5709     3.7857     3.7158     4.9003 
   H 132    6.5348     6.5901     8.7310     6.9170     6.2402     4.2667 
   H 133    9.3388     9.3692    11.5342     8.3023     7.5232     5.5366 
   H 134    7.9490     7.9084    10.1995     8.2226     7.4942     5.4683 
   H 135   12.9426    13.0419    15.0559    10.0602     9.2748     7.6533 
   H 136   12.3958    12.3232    14.6517    11.3550    10.5599     8.6603 
   H 137   13.3895    13.3941    15.5907    11.3585    10.5638     8.8105 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    0.7970     0.0000 
   H  99   11.8138    11.3680     0.0000 
   H 100    4.1347     3.5519    12.7509     0.0000 
   H 101    4.0851     3.4020    11.9765     0.7970     0.0000 
   H 102   12.8547    12.3684     1.2707    13.5092    12.7222     0.0000 
   H 103   12.2454    11.7868     0.4839    13.0899    12.3106     0.7971 
   H 104    8.3803     8.2607     5.4148    10.9367    10.3222     6.6842 
   H 105    7.5892     7.4832     5.8852    10.2276     9.6325     7.1537 
   H 106   11.2612    10.9956     2.9121    13.1243    12.4133     4.0169 
   H 107   10.3427     9.9300     1.5504    11.5337    10.7776     2.7806 
   H 108    9.5368     9.2868     3.5948    11.5375    10.8495     4.8588 
   H 109    1.2047     1.9203    11.9194     5.3349     5.2855    13.0257 
   H 110    1.6621     2.0354    10.8688     5.5836     5.3796    11.9879 
   H 111   10.6930    10.5417     4.5406    13.0488    12.3919     5.6942 
   H 112   12.0531    11.5076     1.8798    12.3630    11.5691     1.4515 
   H 113   12.7260    12.1596     2.5090    12.8600    12.0635     1.6889 
   H 114    9.8984     9.5715     2.5946    11.5392    10.8166     3.8651 
   H 115   10.5852    10.2275     1.8393    12.0451    11.3053     3.1028 
   H 116   12.8592    12.5580     2.7349    14.5057    13.7706     3.3915 
   H 117   11.3691    11.2933     5.6582    13.9885    13.3616     6.7407 
   H 118   10.8679    10.7492     4.9904    13.3424    12.6991     6.1229 
   H 119   10.8465    10.5891     3.0678    12.7607    12.0564     4.2346 
   H 120    9.7981     9.0742     6.0325     8.7238     7.9438     6.1079 
   H 121   10.5434     9.8475     5.2317     9.7192     8.9324     5.1668 
   H 122    8.3577     8.0270     3.7631    10.0697     9.3641     4.9904 
   H 123    9.4198     9.0986     2.9765    11.1120    10.3967     4.2441 
   H 124    4.1530     3.9169    14.4408     2.0285     2.7806    15.2744 
   H 125    4.6715     4.2669    14.0831     1.3413     2.1354    14.8493 
   H 126    8.7064     8.4330     3.8720    10.6495     9.9621     5.1373 
   H 127   11.3189    11.1170     3.8471    13.4529    12.7679     4.9271 
   H 128   13.1506    12.9785     4.8284    15.3580    14.6729     5.6011 
   H 129   12.1762    12.1712     6.9002    15.0254    14.4284     7.9226 
   H 130   14.7344    14.1546     4.0373    14.6926    13.8959     2.8161 
   H 131   13.8124    13.2121     3.7632    13.6511    12.8550     2.7170 
   H 132    8.1674     8.0375     5.4098    10.6964    10.0803     6.6805 
   H 133   10.9098    10.8201     5.3920    13.4900    12.8603     6.5203 
   H 134    9.3978     9.3585     6.0255    12.1942    11.6054     7.2589 
   H 135   14.6219    14.4859     6.1951    16.9457    16.2685     6.7847 
   H 136   13.7522    13.7673     7.9170    16.6449    16.0484     8.7994 
   H 137   14.8961    14.8455     7.6199    17.5428    16.9054     8.3103 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    5.8887     0.0000 
   H 105    6.3669     0.7971     0.0000 
   H 106    3.2743     3.3461     4.0600     0.0000 
   H 107    2.0284     4.0244     4.4139     2.3843     0.0000 
   H 108    4.0618     1.8462     2.4418     1.7307     2.3111     0.0000 
   H 109   12.3705     8.0039     7.2070    11.0711    10.4039     9.3412 
   H 110   11.3233     6.9513     6.1542     9.9983     9.3472     8.2682 
   H 111    4.9344     2.3300     3.1269     1.6935     3.6761     1.7579 
   H 112    1.6888     6.8241     7.1497     4.7520     2.8160     5.1225 
   H 113    2.2064     7.6126     7.9459     5.4201     3.5956     5.8933 
   H 114    3.0715     2.8221     3.3080     1.6403     1.2708     1.0436 
   H 115    2.3059     3.5866     4.1007     1.5324     0.8532     1.7561 
   H 116    2.8665     5.0188     5.7400     1.6802     3.1269     3.3827 
   H 117    6.0150     3.0609     3.8148     2.7463     4.9190     3.0017 
   H 118    5.3730     2.4902     3.2787     2.1067     4.1585     2.2065 
   H 119    3.4666     2.9297     3.6358     0.4274     2.3137     1.3107 
   H 120    6.1079     8.4785     8.3456     8.1520     5.7744     7.5122 
   H 121    5.2490     8.3168     8.2853     7.5811     5.2016     7.1507 
   H 122    4.2428     2.2860     2.3981     3.0567     2.2146     1.5505 
   H 123    3.4591     2.4959     2.9097     2.0199     1.5290     0.9071 
   H 124   14.8063    12.0521    11.2955    14.5396    13.1411    12.8843 
   H 125   14.4256    12.0951    11.3647    14.3930    12.8505    12.7822 
   H 126    4.3553     1.7004     2.0232     2.5626     2.3911     0.8880 
   H 127    4.1988     3.0736     3.8538     0.9376     3.2465     1.9194 
   H 128    5.0325     4.7985     5.5955     2.4319     4.7512     3.8236 
   H 129    7.2283     4.1202     4.7982     4.0014     6.2450     4.3302 
   H 130    3.5956     9.4132     9.8167     6.8255     5.4053     7.6199 
   H 131    3.3947     8.9534     9.2850     6.6642     4.9340     7.2253 
   H 132    5.8876     0.2434     0.6147     3.4576     3.9857     1.8848 
   H 133    5.7728     2.5719     3.3371     2.5034     4.5506     2.5392 
   H 134    6.4685     1.3860     1.9747     3.4359     4.8354     2.5263 
   H 135    6.3235     6.2416     7.0340     4.0388     6.3070     5.4261 
   H 136    8.1799     5.7366     6.4180     5.1390     7.4970     5.7943 
   H 137    7.7961     6.6257     7.3769     5.1537     7.5229     6.2386 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110    1.0739     0.0000 
   H 111   10.3338     9.2807     0.0000 
   H 112   12.3415    11.3388     6.3186     0.0000 
   H 113   13.0511    12.0600     7.0273     0.7971     0.0000 
   H 114    9.8213     8.7494     2.5106     4.0790     4.8502     0.0000 
   H 115   10.5509     9.4818     2.8822     3.4662     4.2078     0.7971 
   H 116   12.7130    11.6391     3.0937     4.5518     5.0385     3.0009 
   H 117   10.8940     9.8711     1.2707     7.4855     8.1653     3.7789 
   H 118   10.4591     9.4171     0.4838     6.7846     7.4855     2.9929 
   H 119   10.6477     9.5752     1.4730     4.8557     5.5564     1.3729 
   H 120   10.4991     9.7249     9.2130     4.6685     4.8141     6.7254 
   H 121   11.1669    10.3338     8.7842     3.7158     3.7856     6.2736 
   H 122    8.3087     7.2400     3.2788     4.7998     5.5966     1.5446 
   H 123    9.3394     8.2675     2.5983     4.3324     5.1184     0.4819 
   H 124    5.1961     5.8080    14.2755    14.1915    14.7261    13.0103 
   H 125    5.8081     6.2700    14.2542    13.7041    14.1981    12.8222 
   H 126    8.5595     7.4856     2.5492     5.1516     5.9451     1.3413 
   H 127   11.0298     9.9656     0.9305     5.6894     6.3559     2.2859 
   H 128   12.8024    11.7490     2.4686     6.6955     7.2290     4.0530 
   H 129   11.5968    10.6139     2.6120     8.7529     9.4082     5.1194 
   H 130   15.0763    14.0877     8.5083     2.7806     2.0284     6.5968 
   H 131   14.2009    13.2322     8.3037     2.1356     1.3414     6.1832 
   H 132    7.8099     6.7533     2.5298     6.7686     7.5605     2.8161 
   H 133   10.4587     9.4280     0.8757     7.1863     7.8876     3.3699 
   H 134    8.8912     7.8761     1.8799     7.6398     8.4022     3.5650 
   H 135   14.2120    13.1731     3.9459     8.0117     8.4626     5.6688 
   H 136   13.1364    12.1717     4.0373     9.7965    10.3862     6.4744 
   H 137   14.3636    13.3637     4.5468     9.4741     9.9712     6.6994 

              H 115      H 116      H 117      H 118      H 119      H 120
              ------------------------------------------------------------------
   H 115    0.0000 
   H 116    2.4711     0.0000 
   H 117    4.1025     3.7575     0.0000 
   H 118    3.3596     3.3700     0.7971     0.0000 
   H 119    1.4732     2.1060     2.6421     1.9300     0.0000 
   H 120    6.6211     8.6783    10.4828     9.6874     8.0286     0.0000 
   H 121    6.0544     7.9372    10.0521     9.2660     7.5069     1.0739 
   H 122    2.2424     4.5380     4.4781     3.6980     2.6923     6.2449 
   H 123    1.2504     3.4641     3.8638     3.0670     1.6920     6.6237 
   H 124   13.5801    16.0074    15.1085    14.5216    14.1540    10.7196 
   H 125   13.3457    15.8000    15.1550    14.5307    14.0222    10.0110 
   H 126    2.1355     4.1599     3.7305     2.9556     2.1594     6.9645 
   H 127    2.3980     2.1637     1.8162     1.2426     0.9417     8.9699 
   H 128    3.9205     2.2146     2.2861     2.3980     2.6914    10.5178 
   H 129    5.4181     4.7432     1.3414     2.1355     3.9474    11.8230 
   H 130    5.8711     6.0000     9.5305     8.9322     7.0507     6.2700 
   H 131    5.5222     6.0954     9.4082     8.7529     6.8307     5.1961 
   H 132    3.5956     5.1363     3.2975     2.7117     3.0356     8.3006 
   H 133    3.7574     3.7092     0.5059     0.4021     2.3320    10.0427 
   H 134    4.2080     4.9606     2.0108     1.7511     3.0988     9.7507 
   H 135    5.4951     3.4641     3.3701     3.7574     4.3108    12.0429 
   H 136    6.6470     5.4400     2.8161     3.5956     5.1887    13.1982 
   H 137    6.6785     4.9340     3.5651     4.2080     5.3313    13.2973 

              H 121      H 122      H 123      H 124      H 125      H 126
              ------------------------------------------------------------------
   H 121    0.0000 
   H 122    6.0360     0.0000 
   H 123    6.2450     1.0739     0.0000 
   H 124   11.6981    11.4932    12.5599     0.0000 
   H 125   11.0201    11.3363    12.3878     1.0739     0.0000 
   H 126    6.7101     0.7534     0.8990    12.0035    11.8950     0.0000 
   H 127    8.4450     3.4460     2.5402    14.7723    14.6914     2.8059 
   H 128    9.8795     5.3371     4.3800    16.6649    16.5946     4.7108 
   H 129   11.3920     5.7745     5.2016    16.0410    16.1515     5.0220 
   H 130    5.1962     7.5228     6.9282    16.6004    16.0225     7.7955 
   H 131    4.1223     6.9282     6.4586    15.5716    14.9779     7.2862 
   H 132    8.1615     2.1483     2.4588    11.8202    11.8575     1.6200 
   H 133    9.6387     3.9903     3.4190    14.6237    14.6610     3.2399 
   H 134    9.5158     3.5061     3.3892    13.2137    13.3165     2.8059 
   H 135   11.3578     6.9508     6.0000    18.2156    18.1712     6.3103 
   H 136   12.6954     7.2920     6.6237    17.6467    17.7675     6.5460 
   H 137   12.6801     7.7883     6.9530    18.6723    18.7176     7.0816 

              H 127      H 128      H 129      H 130      H 131      H 132
              ------------------------------------------------------------------
   H 127    0.0000 
   H 128    1.9053     0.0000 
   H 129    3.0648     2.8059     0.0000 
   H 130    7.7241     8.1966    10.6741     0.0000 
   H 131    7.5924     8.3094    10.6200     1.0739     0.0000 
   H 132    3.2400     4.9965     4.3636     9.3869     8.9019     0.0000 
   H 133    1.6200     2.5305     1.7926     9.3277     9.1542     2.8059 
   H 134    2.8059     4.1317     2.8350    10.0614     9.7262     1.6200 
   H 135    3.5080     1.6199     3.2400     9.1651     9.4273     6.4562 
   H 136    4.2508     3.2400     1.6200    11.4347    11.5158     5.9798 
   H 137    4.4188     2.8059     2.8059    10.7603    10.9845     6.8614 

              H 133      H 134      H 135      H 136      H 137
              -------------------------------------------------------
   H 133    0.0000 
   H 134    1.6200     0.0000 
   H 135    3.7640     5.3718     0.0000 
   H 136    3.3133     4.4522     2.8059     0.0000 
   H 137    4.0565     5.4984     1.6200     1.6200     0.0000 



ATOMIC CHARGES
   S   1   -0.0907415287
   S   2   -0.0910317595
   O   3   -0.2737554837
   O   4   -0.2735150375
   O   5   -0.2737696744
   O   6   -0.2737488877
   O   7   -0.2737623116
   O   8   -0.2759536004
   O   9   -0.2737513147
   O  10   -0.2743123337
   O  11   -0.2737511984
   O  12   -0.2740617672
   O  13   -0.2760328050
   N  14   -0.2883741101
   N  15   -0.3024689248
   N  16   -0.3016860618
   N  17   -0.3051992566
   N  18   -0.3020087969
   N  19   -0.3024535104
   N  20   -0.3299786124
   N  21   -0.3021526370
   N  22   -0.3023843535
   N  23   -0.3292600281
   N  24   -0.3192734596
   N  25   -0.3280335390
   N  26   -0.3293212768
   C  27    0.1022636179
   C  28   -0.0243428639
   C  29   -0.0349883054
   C  30    0.0155779447
   C  31    0.2341599315
   C  32    0.2373479015
   C  33    0.1093536427
   C  34    0.0994102533
   C  35    0.0308782757
   C  36   -0.0259306026
   C  37   -0.0497823703
   C  38    0.2337479380
   C  39    0.2344401735
   C  40    0.1076128171
   C  41   -0.0405787855
   C  42    0.0506355943
   C  43   -0.0069038682
   C  44    0.0998546869
   C  45    0.2339678218
   C  46    0.0879446651
   C  47   -0.0177274228
   C  48    0.0276316512
   C  49    0.2127289022
   C  50    0.1033584830
   C  51    0.0921236837
   C  52    0.2342667063
   C  53    0.1033495655
   C  54    0.0258738332
   C  55   -0.0006574969
   C  56    0.2276605332
   C  57    0.2342751052
   C  58    0.2312781484
   C  59   -0.0006576224
   C  60   -0.0451406744
   C  61    0.2105528187
   C  62   -0.0451406750
   C  63   -0.0585013007
   C  64   -0.0585013007
   C  65   -0.0585013007
   C  66   -0.0585013007
   C  67   -0.0615004494
   C  68   -0.0615004494
   C  69   -0.0617416996
   C  70   -0.0615004494
   C  71   -0.0615004494
   C  72   -0.0617416996
   H  73    0.0596594635
   H  74    0.0288331727
   H  75    0.0288331727
   H  76    0.0281048961
   H  77    0.0281048961
   H  78    0.0464641451
   H  79    0.0464641451
   H  80    0.0603033106
   H  81    0.1495068112
   H  82    0.0594403242
   H  83    0.0407477264
   H  84    0.0407477264
   H  85    0.0287784206
   H  86    0.0287784206
   H  87    0.1495336951
   H  88    0.0266368420
   H  89    0.0266368420
   H  90    0.0599193261
   H  91    0.0277427301
   H  92    0.0277427301
   H  93    0.1492421136
   H  94    0.0381271371
   H  95    0.0381271371
   H  96    0.1495199830
   H  97    0.0421794457
   H  98    0.0421794457
   H  99    0.0594522495
   H 100    0.0557646330
   H 101    0.0557646330
   H 102    0.0292332775
   H 103    0.0292332775
   H 104    0.0404512017
   H 105    0.0404512017
   H 106    0.0597696658
   H 107    0.1495070104
   H 108    0.0562680366
   H 109    0.1182132320
   H 110    0.1182132320
   H 111    0.0597695448
   H 112    0.0358914168
   H 113    0.0358914168
   H 114    0.0335875947
   H 115    0.0335875947
   H 116    0.1495179194
   H 117    0.0335875942
   H 118    0.0335875942
   H 119    0.1495089201
   H 120    0.1449303058
   H 121    0.1449303058
   H 122    0.1189230350
   H 123    0.1189230350
   H 124    0.1449783017
   H 125    0.1449783017
   H 126    0.0620296706
   H 127    0.0620296706
   H 128    0.0620296706
   H 129    0.0620296706
   H 130    0.1449294401
   H 131    0.1449294401
   H 132    0.0617664495
   H 133    0.0617664495
   H 134    0.0617583555
   H 135    0.0617664495
   H 136    0.0617664495
   H 137    0.0617583555


BOND ANGLES
   2    1   35   S3   S3   C3    120.001
   1    2   48   S3   S3   C3    120.001
  27   14   30   C3  Nam   C3    107.997
  27   14   32   C3  Nam   C2    126.001
  30   14   32   C3  Nam   C2    126.001
  31   15   34   C2  Nam   C3    120.002
  31   15   81   C2  Nam   HC    120.000
  34   15   81   C3  Nam   HC    119.998
  33   16   39   C3  Nam   C2    120.001
  33   16   87   C3  Nam   HC    120.002
  39   16   87   C2  Nam   HC    119.998
  38   17   46   C2  Nam   C3    120.005
  38   17   93   C2  Nam   HC    119.999
  46   17   93   C3  Nam   HC    119.996
  40   18   45   C3  Nam   C2    120.001
  40   18   96   C3  Nam   HC    119.998
  45   18   96   C2  Nam   HC    120.002
  44   19   52   C3  Nam   C2    120.001
  44   19  107   C3  Nam   HC    120.001
  52   19  107   C2  Nam   HC    119.998
  43   20  109   C3   N3   HC    119.997
  43   20  110   C3   N3   HC    119.996
 109   20  110   HC   N3   HC    120.007
  50   21   57   C3  Nam   C2    120.001
  50   21  116   C3  Nam   HC    120.001
  57   21  116   C2  Nam   HC    119.998
  53   22   58   C3  Nam   C2    119.998
  53   22  119   C3  Nam   HC     90.004
  58   22  119   C2  Nam   HC    149.998
  49   23  120   C2  Nam   HC    119.998
  49   23  121   C2  Nam   HC    120.001
 120   23  121   HC  Nam   HC    120.002
  51   24  122   C3   N3   HC    120.002
  51   24  123   C3   N3   HC    120.001
 122   24  123   HC   N3   HC    119.997
  56   25  124   C2  Nam   HC    119.989
  56   25  125   C2  Nam   HC    120.001
 124   25  125   HC  Nam   HC    120.010
  61   26  130   C2  Nam   HC    120.001
  61   26  131   C2  Nam   HC    120.002
 130   26  131   HC  Nam   HC    119.997
  14   27   28  Nam   C3   C3    108.003
  14   27   31  Nam   C3   C2    126.000
  14   27   73  Nam   C3   HC     63.001
  28   27   31   C3   C3   C2    125.997
  28   27   73   C3   C3   HC    171.004
  31   27   73   C2   C3   HC     62.999
  27   28   29   C3   C3   C3    107.998
  27   28   74   C3   C3   HC    168.001
  27   28   75   C3   C3   HC     83.991
  29   28   74   C3   C3   HC     84.001
  29   28   75   C3   C3   HC    168.010
  74   28   75   HC   C3   HC     84.010
  28   29   30   C3   C3   C3    107.998
  28   29   76   C3   C3   HC    168.009
  28   29   77   C3   C3   HC     84.001
  30   29   76   C3   C3   HC     83.993
  30   29   77   C3   C3   HC    168.001
  76   29   77   HC   C3   HC     84.008
  14   30   29  Nam   C3   C3    108.003
  14   30   78  Nam   C3   HC     84.000
  14   30   79  Nam   C3   HC    168.001
  29   30   78   C3   C3   HC    167.997
  29   30   79   C3   C3   HC     83.996
  78   30   79   HC   C3   HC     84.000
   3   31   15   O2   C2  Nam    120.002
   3   31   27   O2   C2   C3    119.997
  15   31   27  Nam   C2   C3    120.001
   4   32   14   O2   C2  Nam    120.001
   4   32   33   O2   C2   C3    119.999
  14   32   33  Nam   C2   C3    120.001
  16   33   32  Nam   C3   C2    120.001
  16   33   35  Nam   C3   C3    120.001
  16   33   80  Nam   C3   HC     59.999
  32   33   35   C2   C3   C3    119.999
  32   33   80   C2   C3   HC     60.001
  35   33   80   C3   C3   HC    179.974
  15   34   36  Nam   C3   C3    119.999
  15   34   38  Nam   C3   C2    119.998
  15   34   82  Nam   C3   HC     59.999
  36   34   38   C3   C3   C2    120.003
  36   34   82   C3   C3   HC    179.974
  38   34   82   C2   C3   HC     59.999
   1   35   33   S3   C3   C3    119.999
   1   35   83   S3   C3   HC     79.993
   1   35   84   S3   C3   HC    159.996
  33   35   83   C3   C3   HC    160.009
  33   35   84   C3   C3   HC     80.006
  83   35   84   HC   C3   HC     80.003
  34   36   37   C3   C3   C3    120.000
  34   36   85   C3   C3   HC     80.001
  34   36   86   C3   C3   HC    159.994
  37   36   85   C3   C3   HC    159.999
  37   36   86   C3   C3   HC     80.006
  85   36   86   HC   C3   HC     79.993
  36   37   41   C3   C3   C3    119.998
  36   37   88   C3   C3   HC    160.009
  36   37   89   C3   C3   HC     80.006
  41   37   88   C3   C3   HC     79.993
  41   37   89   C3   C3   HC    159.996
  88   37   89   HC   C3   HC     80.003
   5   38   17   O2   C2  Nam    120.000
   5   38   34   O2   C2   C3    120.003
  17   38   34  Nam   C2   C3    119.997
   6   39   16   O2   C2  Nam    119.999
   6   39   40   O2   C2   C3    120.001
  16   39   40  Nam   C2   C3    120.001
  18   40   39  Nam   C3   C2    120.001
  18   40   42  Nam   C3   C3    119.999
  18   40   90  Nam   C3   HC     59.999
  39   40   42   C2   C3   C3    120.001
  39   40   90   C2   C3   HC    179.974
  42   40   90   C3   C3   HC     59.999
  37   41   43   C3   C3   C3    119.997
  37   41   91   C3   C3   HC     80.004
  37   41   92   C3   C3   HC    160.005
  43   41   91   C3   C3   HC    159.999
  43   41   92   C3   C3   HC     79.998
  91   41   92   HC   C3   HC     80.001
  40   42   49   C3   C3   C2    120.001
  40   42   94   C3   C3   HC    160.009
  40   42   95   C3   C3   HC     80.000
  49   42   94   C2   C3   HC     79.990
  49   42   95   C2   C3   HC    159.999
  94   42   95   HC   C3   HC     80.009
  20   43   41   N3   C3   C3    119.997
  20   43   97   N3   C3   HC     80.004
  20   43   98   N3   C3   HC    160.005
  41   43   97   C3   C3   HC    159.999
  41   43   98   C3   C3   HC     79.998
  97   43   98   HC   C3   HC     80.001
  19   44   45  Nam   C3   C2    119.999
  19   44   47  Nam   C3   C3    120.001
  19   44   99  Nam   C3   HC     59.998
  45   44   47   C2   C3   C3    120.001
  45   44   99   C2   C3   HC    179.974
  47   44   99   C3   C3   HC     60.003
   7   45   18   O2   C2  Nam    120.001
   7   45   44   O2   C2   C3    119.999
  18   45   44  Nam   C2   C3    120.001
  17   46   56  Nam   C3   C2    120.005
  17   46  100  Nam   C3   HC    159.989
  17   46  101  Nam   C3   HC     79.999
  56   46  100   C2   C3   HC     80.006
  56   46  101   C2   C3   HC    159.996
 100   46  101   HC   C3   HC     79.990
  44   47   54   C3   C3   C3    120.001
  44   47  102   C3   C3   HC    159.996
  44   47  103   C3   C3   HC     79.997
  54   47  102   C3   C3   HC     80.004
  54   47  103   C3   C3   HC    160.002
 102   47  103   HC   C3   HC     79.999
   2   48   51   S3   C3   C3    120.001
   2   48  104   S3   C3   HC    160.002
   2   48  105   S3   C3   HC     80.004
  51   48  104   C3   C3   HC     79.997
  51   48  105   C3   C3   HC    159.996
 104   48  105   HC   C3   HC     79.999
   8   49   23   O2   C2  Nam    120.001
   8   49   42   O2   C2   C3    119.998
  23   49   42  Nam   C2   C3    120.001
  21   50   52  Nam   C3   C2    119.999
  21   50   55  Nam   C3   C3    139.999
  21   50  106  Nam   C3   HC     70.004
  52   50   55   C2   C3   C3    100.002
  52   50  106   C2   C3   HC    169.998
  55   50  106   C3   C3   HC     69.996
  24   51   48   N3   C3   C3    120.001
  24   51   58   N3   C3   C2    119.999
  24   51  108   N3   C3   HC     59.999
  48   51   58   C3   C3   C2    120.001
  48   51  108   C3   C3   HC    179.974
  58   51  108   C2   C3   HC     59.999
   9   52   19   O2   C2  Nam    119.998
   9   52   50   O2   C2   C3    120.001
  19   52   50  Nam   C2   C3    120.001
  22   53   57  Nam   C3   C2    119.998
  22   53   59  Nam   C3   C3    120.001
  22   53  111  Nam   C3   HC     60.002
  57   53   59   C2   C3   C3    120.001
  57   53  111   C2   C3   HC    179.974
  59   53  111   C3   C3   HC     59.999
  47   54   61   C3   C3   C2    120.001
  47   54  112   C3   C3   HC     79.995
  47   54  113   C3   C3   HC    160.002
  61   54  112   C2   C3   HC    160.004
  61   54  113   C2   C3   HC     79.997
 112   54  113   HC   C3   HC     80.007
  50   55   60   C3   C3  Car    119.999
  50   55  114   C3   C3   HC    160.004
  50   55  115   C3   C3   HC     80.002
  60   55  114  Car   C3   HC     79.997
  60   55  115  Car   C3   HC    159.999
 114   55  115   HC   C3   HC     80.002
  10   56   25   O2   C2  Nam    120.005
  10   56   46   O2   C2   C3    119.998
  25   56   46  Nam   C2   C3    119.997
  11   57   21   O2   C2  Nam    120.001
  11   57   53   O2   C2   C3    120.001
  21   57   53  Nam   C2   C3    119.998
  12   58   22   O2   C2  Nam    160.001
  12   58   51   O2   C2   C3     79.998
  22   58   51  Nam   C2   C3    120.001
  53   59   62   C3   C3  Car    119.999
  53   59  117   C3   C3   HC    159.996
  53   59  118   C3   C3   HC     79.993
  62   59  117  Car   C3   HC     80.006
  62   59  118  Car   C3   HC    160.009
 117   59  118   HC   C3   HC     80.003
  55   60   63   C3  Car  Car    119.994
  55   60   64   C3  Car  Car    120.005
  63   60   64  Car  Car  Car    120.002
  13   61   26   O2   C2  Nam    119.999
  13   61   54   O2   C2   C3    120.001
  26   61   54  Nam   C2   C3    120.001
  59   62   65   C3  Car  Car    120.001
  59   62   66   C3  Car  Car    119.999
  65   62   66  Car  Car  Car    120.001
  60   63   67  Car  Car  Car    119.997
  60   63  126  Car  Car   HC    120.009
  67   63  126  Car  Car   HC    119.994
  60   64   68  Car  Car  Car    120.005
  60   64  127  Car  Car   HC    119.993
  68   64  127  Car  Car   HC    120.002
  62   65   70  Car  Car  Car    120.001
  62   65  128  Car  Car   HC    120.002
  70   65  128  Car  Car   HC    119.998
  62   66   71  Car  Car  Car    120.001
  62   66  129  Car  Car   HC    120.001
  71   66  129  Car  Car   HC    119.998
  63   67   69  Car  Car  Car    119.995
  63   67  132  Car  Car   HC    120.006
  69   67  132  Car  Car   HC    119.999
  64   68   69  Car  Car  Car    119.994
  64   68  133  Car  Car   HC    120.007
  69   68  133  Car  Car   HC    120.000
  67   69   68  Car  Car  Car    120.007
  67   69  134  Car  Car   HC    119.999
  68   69  134  Car  Car   HC    119.994
  65   70   72  Car  Car  Car    120.001
  65   70  135  Car  Car   HC    120.001
  72   70  135  Car  Car   HC    119.998
  66   71   72  Car  Car  Car    119.998
  66   71  136  Car  Car   HC    120.000
  72   71  136  Car  Car   HC    120.002
  70   72   71  Car  Car  Car    119.998
  70   72  137  Car  Car   HC    120.000
  71   72  137  Car  Car   HC    120.002


TORSION ANGLES
  35    1    2   48    179.974
   2    1   35   33    179.974
   2    1   35   83      0.026
   2    1   35   84      0.026
   1    2   48   51      0.026
   1    2   48  104    179.974
   1    2   48  105    179.974
  30   14   27   28      0.026
  30   14   27   31    179.974
  30   14   27   73    179.974
  32   14   27   28    179.974
  32   14   27   31      0.026
  32   14   27   73      0.026
  27   14   30   29      0.026
  27   14   30   78    179.974
  27   14   30   79    179.974
  32   14   30   29    179.974
  32   14   30   78      0.026
  32   14   30   79      0.026
  27   14   32    4      0.026
  27   14   32   33    179.974
  30   14   32    4    179.974
  30   14   32   33      0.026
  34   15   31    3    179.974
  34   15   31   27      0.026
  81   15   31    3      0.026
  81   15   31   27    179.974
  31   15   34   36      0.026
  31   15   34   38    179.974
  31   15   34   82    179.974
  81   15   34   36    179.974
  81   15   34   38      0.026
  81   15   34   82      0.026
  39   16   33   32      0.026
  39   16   33   35    179.974
  39   16   33   80      0.026
  87   16   33   32    179.974
  87   16   33   35      0.026
  87   16   33   80    179.974
  33   16   39    6      0.026
  33   16   39   40    179.974
  87   16   39    6    179.974
  87   16   39   40      0.026
  46   17   38    5      0.026
  46   17   38   34    179.974
  93   17   38    5    179.974
  93   17   38   34      0.026
  38   17   46   56    179.974
  38   17   46  100      0.026
  38   17   46  101      0.026
  93   17   46   56      0.026
  93   17   46  100    179.974
  93   17   46  101    179.974
  45   18   40   39    179.974
  45   18   40   42      0.026
  45   18   40   90      0.026
  96   18   40   39      0.026
  96   18   40   42    179.974
  96   18   40   90    179.974
  40   18   45    7      0.026
  40   18   45   44    179.974
  96   18   45    7    179.974
  96   18   45   44      0.026
  52   19   44   45    179.974
  52   19   44   47      0.026
  52   19   44   99      0.026
 107   19   44   45      0.026
 107   19   44   47    179.974
 107   19   44   99    179.974
  44   19   52    9      0.026
  44   19   52   50    179.974
 107   19   52    9    179.974
 107   19   52   50      0.026
 109   20   43   41    179.974
 109   20   43   97      0.026
 109   20   43   98      0.026
 110   20   43   41      0.026
 110   20   43   97    179.974
 110   20   43   98    179.974
  57   21   50   52    179.974
  57   21   50   55      0.026
  57   21   50  106      0.026
 116   21   50   52      0.026
 116   21   50   55    179.974
 116   21   50  106    179.974
  50   21   57   11    179.974
  50   21   57   53      0.026
 116   21   57   11      0.026
 116   21   57   53    179.974
  58   22   53   57    179.974
  58   22   53   59      0.026
  58   22   53  111      0.026
 119   22   53   57      0.026
 119   22   53   59    179.974
 119   22   53  111    179.974
  53   22   58   12      0.026
  53   22   58   51    179.974
 119   22   58   12    179.974
 119   22   58   51      0.026
 120   23   49    8      0.026
 120   23   49   42    179.974
 121   23   49    8    179.974
 121   23   49   42      0.026
 122   24   51   48      0.026
 122   24   51   58    179.974
 122   24   51  108    179.974
 123   24   51   48    179.974
 123   24   51   58      0.026
 123   24   51  108      0.026
 124   25   56   10      0.026
 124   25   56   46    179.974
 125   25   56   10    179.974
 125   25   56   46      0.026
 130   26   61   13      0.026
 130   26   61   54    179.974
 131   26   61   13    179.974
 131   26   61   54      0.026
  14   27   28   29      0.026
  14   27   28   74    179.974
  14   27   28   75    179.974
  31   27   28   29    179.974
  31   27   28   74      0.026
  31   27   28   75      0.026
  73   27   28   29      0.026
  73   27   28   74    179.974
  73   27   28   75    179.974
  14   27   31    3      0.026
  14   27   31   15    179.974
  28   27   31    3    179.974
  28   27   31   15      0.026
  73   27   31    3      0.026
  73   27   31   15    179.974
  27   28   29   30      0.026
  27   28   29   76    179.974
  27   28   29   77    179.974
  74   28   29   30    179.974
  74   28   29   76      0.026
  74   28   29   77      0.026
  75   28   29   30    179.974
  75   28   29   76      0.026
  75   28   29   77      0.026
  28   29   30   14      0.026
  28   29   30   78    179.974
  28   29   30   79    179.974
  76   29   30   14    179.974
  76   29   30   78      0.026
  76   29   30   79      0.026
  77   29   30   14    179.974
  77   29   30   78      0.026
  77   29   30   79      0.026
   4   32   33   16      0.026
   4   32   33   35    179.974
   4   32   33   80      0.026
  14   32   33   16    179.974
  14   32   33   35      0.026
  14   32   33   80    179.974
  16   33   35    1      0.026
  16   33   35   83    179.974
  16   33   35   84    179.974
  32   33   35    1    179.974
  32   33   35   83      0.026
  32   33   35   84      0.026
  80   33   35    1    179.974
  80   33   35   83      0.026
  80   33   35   84      0.026
  15   34   36   37    179.974
  15   34   36   85      0.026
  15   34   36   86      0.026
  38   34   36   37      0.026
  38   34   36   85    179.974
  38   34   36   86    179.974
  82   34   36   37    179.974
  82   34   36   85      0.026
  82   34   36   86      0.026
  15   34   38    5      0.026
  15   34   38   17    179.974
  36   34   38    5    179.974
  36   34   38   17      0.026
  82   34   38    5      0.026
  82   34   38   17    179.974
  34   36   37   41    179.974
  34   36   37   88      0.026
  34   36   37   89      0.026
  85   36   37   41      0.026
  85   36   37   88    179.974
  85   36   37   89    179.974
  86   36   37   41      0.026
  86   36   37   88    179.974
  86   36   37   89    179.974
  36   37   41   43    179.974
  36   37   41   91      0.026
  36   37   41   92      0.026
  88   37   41   43      0.026
  88   37   41   91    179.974
  88   37   41   92    179.974
  89   37   41   43      0.026
  89   37   41   91    179.974
  89   37   41   92    179.974
   6   39   40   18    179.974
   6   39   40   42      0.026
   6   39   40   90    180.000
  16   39   40   18      0.026
  16   39   40   42    179.974
  16   39   40   90    180.000
  18   40   42   49    179.974
  18   40   42   94      0.026
  18   40   42   95      0.026
  39   40   42   49      0.026
  39   40   42   94    179.974
  39   40   42   95    179.974
  90   40   42   49    179.974
  90   40   42   94      0.026
  90   40   42   95      0.026
  37   41   43   20    179.974
  37   41   43   97      0.026
  37   41   43   98      0.026
  91   41   43   20      0.026
  91   41   43   97    179.974
  91   41   43   98    179.974
  92   41   43   20      0.026
  92   41   43   97    179.974
  92   41   43   98    179.974
  40   42   49    8      0.026
  40   42   49   23    179.974
  94   42   49    8    179.974
  94   42   49   23      0.026
  95   42   49    8    179.974
  95   42   49   23      0.026
  19   44   45    7    179.974
  19   44   45   18      0.026
  47   44   45    7      0.026
  47   44   45   18    179.974
  99   44   45    7    179.974
  99   44   45   18      0.026
  19   44   47   54    179.974
  19   44   47  102      0.026
  19   44   47  103      0.026
  45   44   47   54      0.026
  45   44   47  102    179.974
  45   44   47  103    179.974
  99   44   47   54    179.974
  99   44   47  102      0.026
  99   44   47  103      0.026
  17   46   56   10      0.026
  17   46   56   25    179.974
 100   46   56   10    179.974
 100   46   56   25      0.026
 101   46   56   10    179.974
 101   46   56   25      0.026
  44   47   54   61    179.974
  44   47   54  112      0.026
  44   47   54  113      0.026
 102   47   54   61      0.026
 102   47   54  112    179.974
 102   47   54  113    179.974
 103   47   54   61      0.026
 103   47   54  112    179.974
 103   47   54  113    179.974
   2   48   51   24      0.026
   2   48   51   58    179.974
   2   48   51  108    180.000
 104   48   51   24    179.974
 104   48   51   58      0.026
 104   48   51  108    180.000
 105   48   51   24    179.974
 105   48   51   58      0.026
 105   48   51  108    180.000
  21   50   52    9      0.026
  21   50   52   19    179.974
  55   50   52    9    179.974
  55   50   52   19      0.026
 106   50   52    9    179.974
 106   50   52   19      0.026
  21   50   55   60      0.026
  21   50   55  114    179.974
  21   50   55  115    179.974
  52   50   55   60    179.974
  52   50   55  114      0.026
  52   50   55  115      0.026
 106   50   55   60      0.026
 106   50   55  114    179.974
 106   50   55  115    179.974
  24   51   58   12    179.974
  24   51   58   22      0.026
  48   51   58   12      0.026
  48   51   58   22    179.974
 108   51   58   12    179.974
 108   51   58   22      0.026
  22   53   57   11    179.974
  22   53   57   21      0.026
  59   53   57   11      0.026
  59   53   57   21    179.974
 111   53   57   11    180.000
 111   53   57   21    180.000
  22   53   59   62    179.974
  22   53   59  117      0.026
  22   53   59  118      0.026
  57   53   59   62      0.026
  57   53   59  117    179.974
  57   53   59  118    179.974
 111   53   59   62    179.974
 111   53   59  117      0.026
 111   53   59  118      0.026
  47   54   61   13      0.026
  47   54   61   26    179.974
 112   54   61   13    179.974
 112   54   61   26      0.026
 113   54   61   13    179.974
 113   54   61   26      0.026
  50   55   60   63    179.974
  50   55   60   64      0.026
 114   55   60   63      0.026
 114   55   60   64    179.974
 115   55   60   63      0.026
 115   55   60   64    179.974
  53   59   62   65      0.026
  53   59   62   66    179.974
 117   59   62   65    179.974
 117   59   62   66      0.026
 118   59   62   65    179.974
 118   59   62   66      0.026
  55   60   63   67    179.974
  55   60   63  126      0.026
  64   60   63   67      0.026
  64   60   63  126    179.974
  55   60   64   68    179.974
  55   60   64  127      0.026
  63   60   64   68      0.026
  63   60   64  127    179.974
  59   62   65   70    179.974
  59   62   65  128      0.026
  66   62   65   70      0.026
  66   62   65  128    179.974
  59   62   66   71    179.974
  59   62   66  129      0.026
  65   62   66   71      0.026
  65   62   66  129    179.974
  60   63   67   69      0.026
  60   63   67  132    179.974
 126   63   67   69    179.974
 126   63   67  132      0.026
  60   64   68   69      0.026
  60   64   68  133    179.974
 127   64   68   69    179.974
 127   64   68  133      0.026
  62   65   70   72      0.026
  62   65   70  135    179.974
 128   65   70   72    179.974
 128   65   70  135      0.026
  62   66   71   72      0.026
  62   66   71  136    179.974
 129   66   71   72    179.974
 129   66   71  136      0.026
  63   67   69   68      0.026
  63   67   69  134    179.974
 132   67   69   68    179.974
 132   67   69  134      0.026
  64   68   69   67      0.026
  64   68   69  134    179.974
 133   68   69   67    179.974
 133   68   69  134      0.026
  65   70   72   71      0.026
  65   70   72  137    179.974
 135   70   72   71    179.974
 135   70   72  137      0.026
  66   71   72   70      0.026
  66   71   72  137    179.974
 136   71   72   70    179.974
 136   71   72  137      0.026


CHIRAL ATOMS
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026
 136   71   72  137      0.026