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ID: AN-40137
CAS:56377-79-8
Supplier:AN PharmaTech Co Ltd

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SMILES:S1CC2NC(=O)c3nc(sc3)C(NC(=O)c3nc(sc3)C(=CC)NC(=O)C(NC(=O)c3nc(sc3)C3=CC(=O)C(=c4scc([nH]4)C(=O)NC(=C)C(=O)N)N=C3c3nc2sc3)C(O)C)CC(O)C(=O)OCc2c3c(c([nH]c3ccc2)C1=O)C	25078043
FORMULA: C51H43N13O12S6
MASS: 1222.3570
EXACT MASS: 1221.1478399
INTERATOMIC DISTANCES

              S   1      S   2      S   3      S   4      S   5      S   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2   14.2402     0.0000 
   S   3    7.9429     6.3508     0.0000 
   S   4   26.2264    12.0067    18.3568     0.0000 
   S   5   18.3568     4.6957    10.7379     8.1908     0.0000 
   S   6   20.0062     5.9525    12.2409     6.3303     1.9294     0.0000 
   O   7   14.7025     4.8042     8.0618    12.8950     4.8260     6.7537 
   O   8   20.3039     7.7610    13.1848     8.2506     3.4238     4.0000 
   O   9   17.9747     5.4893    10.7703     9.4854     2.0742     3.7202 
   O  10    4.1500    10.1272     3.9462    22.0907    14.2088    15.8579 
   O  11   10.8735     4.1766     3.1406    15.8562     8.8710    10.0573 
   O  12   22.6115     8.4014    14.6773     4.0597     5.6066     3.7549 
   O  13   30.3715    16.4306    22.7043     5.2457    12.0172    10.4796 
   O  14   29.9966    16.4380    22.5453     6.5416    11.8186    10.5581 
   O  15   24.0533    10.3568    16.4939     4.1931     5.7561     4.5177 
   O  16   19.8567     5.6509    12.0000     6.3697     2.4703     1.0198 
   O  17   25.8086    11.6873    18.0193     1.3785     7.5408     5.8024 
   O  18   31.8000    17.7224    24.0468     5.9935    13.4593    11.8106 
   N  19    5.8856     8.7454     3.2016    20.5699    12.5600    14.2790 
   N  20   18.6808     4.6098    10.7379     7.9429     4.0000     3.4238 
   N  21    7.0230     7.9246     2.0863    19.8252    12.5000    13.8770 
   N  22   12.7919     2.4989     4.9055    13.8643     7.1200     8.1578 
   N  23    8.0156     6.2476     1.0198    18.2119    10.3982    12.0000 
   N  24   24.5594    11.2730    17.2044     5.5027     6.5795     5.7107 
   N  25   30.5430    16.3029    22.6323     4.4363    12.6267    10.7564 
   N  26   24.5594    10.3247    16.6371     2.1633     7.0491     5.1198 
   N  27   13.8000     1.6378     6.1847    12.5109     4.5774     6.2201 
   N  28   18.2119     5.0606    10.7760     8.7321     1.0198     2.7244 
   N  29   20.3561     6.5460    12.7084     6.3159     2.0000     1.0595 
   N  30   26.0085    12.0648    18.3285     2.6709     7.6518     6.1124 
   N  31   32.0400    18.1346    24.3977     6.8690    13.6943    12.1824 
   C  32    8.1908     7.5586     4.0000    18.8937    10.7379    12.5634 
   C  33   16.6602     2.7203     8.7174     9.8732     4.2059     4.5401 
   C  34    6.7082     9.3586     4.8466    20.7611    12.6005    14.4309 
   C  35   18.3214     4.1000    10.3982     8.0156     3.0067     2.7244 
   C  36    8.3650     6.1685     2.0742    17.9747    10.0000    11.6928 
   C  37   10.6833     6.3512     5.3743    16.8655     8.6757    10.5696 
   C  38    4.6423    11.1950     5.7759    22.8320    14.7104    16.5066 
   C  39   18.3371     6.3900    11.3596     9.8322     3.0203     4.4721 
   C  40   12.5109     4.0249     5.7404    14.3680     6.1847     8.0481 
   C  41   14.7025     1.6125     6.7670    11.8609     5.4489     6.2620 
   C  42   10.5415     5.2345     4.3304    16.2985     8.1394     9.9686 
   C  43    5.1023     9.8579     3.6419    21.8102    14.3537    15.7993 
   C  44   12.5989     5.3233     6.5026    14.9815     6.8167     8.7359 
   C  45    8.7321     7.9895     5.0040    18.9650    10.7760    12.6491 
   C  46   16.6602     5.2802     9.7567    11.0941     3.3601     5.1974 
   C  47   12.0185     3.1242     4.7259    14.3991     6.3522     8.0846 
   C  48    3.0859    11.8068     5.4729    23.8000    16.1941    17.7136 
   C  49    2.9364    12.5284     6.6462    24.3311    16.2693    18.0242 
   C  50    6.2308     8.0225     1.7241    20.0250    12.2919    13.8590 
   C  51   10.3452     4.0200     2.4026    16.0000     8.5726     9.9636 
   C  52    9.0539     6.1033     2.0742    17.8631    10.7703    12.0301 
   C  53   20.6488     6.4846    12.7084     5.9908     4.4721     3.0203 
   C  54   12.3135     2.0396     4.3786    14.0000     6.6851     7.9920 
   C  55   26.4258    12.7201    18.8773     4.0050     8.1394     6.8244 
   C  56   28.0457    14.2149    20.4365     4.0475     9.7125     8.2710 
   C  57   10.0222     4.7287     3.0878    16.3687     8.3517    10.0678 
   C  58   22.2676     8.0293    14.3715     4.0102     4.7117     2.7949 
   C  59   11.8188     2.5285     4.0859    14.4118     6.6531     8.2017 
   C  60    9.8227     4.4490     2.1667    16.4043     8.6292    10.2014 
   C  61   28.5300    14.9893    21.0806     5.6462    10.3581     9.1330 
   C  62   14.0911     3.2035     6.9318    12.6721     4.4869     6.3569 
   C  63   30.2365    16.4651    22.6683     5.8624    11.9344    10.5253 
   C  64   26.5600    12.3225    18.6404     1.3482     8.8710     6.9534 
   C  65   28.5300    14.2899    20.6202     2.5060    10.6626     8.7757 
   C  66   24.2029    10.0000    16.3503     2.0396     6.1685     4.2933 
   C  67   15.8000     2.2984     8.1394    10.5415     2.5986     4.2297 
   C  68   22.2676     8.8937    14.8410     5.8624     4.1987     3.5189 
   C  69   16.0798     3.6963     8.7664    10.7695     2.5947     4.5177 
   C  70   16.2291     2.0000     8.3506    10.0080     3.0414     4.0041 
   C  71   19.9572     6.9809    12.6491     7.7828     2.4703     3.0067 
   C  72   17.8631     3.6514    10.0000     8.3650     2.0742     2.4166 
   C  73   20.2058     6.7535    12.7092     6.9462     2.0591     2.0056 
   C  74   18.0069     4.0041    10.2489     8.2869     1.0595     2.0000 
   C  75   30.2365    16.0147    22.3638     4.0102    12.1244    10.3059 
   C  76   32.1898    18.0000    24.3502     6.0133    13.9589    12.1997 
   C  77   22.0000     8.0114    14.2790     4.6068     3.6841     2.0616 
   C  78   21.8299     7.6636    14.0046     4.4336     3.8212     1.9114 
   C  79   23.8000     9.7817    16.0702     3.0859     5.4729     3.8328 
   C  80   28.1954    14.0000    20.3502     2.0396    10.0225     8.2239 
   C  81   29.8219    15.6567    22.0029     3.7493    11.5673     9.8211 
   C  82   30.0000    15.9306    22.2506     4.3385    11.6607    10.0125 
   H  83   16.8830     3.6547     8.9948    10.2380     5.5113     5.5545 
   H  84   18.9002     4.9015    10.9588     7.8678     4.3550     3.6712 
   H  85   19.6695     5.4299    11.7616     6.6230     3.0443     1.8638 
   H  86   18.5319     7.4846    11.9312    10.7696     4.4178     5.7959 
   H  87    8.2869     6.7535     3.0203    18.3371    10.2489    12.0176 
   H  88   11.4807     3.7105     4.3825    14.9980     6.9214     8.6774 
   H  89   13.2857     2.6872     5.9711    13.2264     5.1155     6.8976 
   H  90   10.9174     6.2629     5.5333    16.6726     8.4848    10.3839 
   H  91    5.6825    10.4225     4.5505    22.2292    15.0335    16.3705 
   H  92   13.8481     5.9751     7.8965    14.4291     6.4240     8.3478 
   H  93    8.6102     6.9127     3.6836    18.2867    10.1451    11.9570 
   H  94   10.1130     7.2502     5.5611    17.7801     9.5938    11.4944 
   H  95    9.0704     9.1535     6.3575    19.7192    11.5425    13.4513 
   H  96   20.3045     6.0671    12.3904     6.0208     3.4986     2.0056 
   H  97   12.5815     1.8668     4.8489    13.6541     5.8890     7.4341 
   H  98    2.8549    13.0871     6.7915    25.0543    17.5285    19.0163 
   H  99    3.1357    11.1435     4.8172    23.1455    15.3671    16.9659 
   H 100    8.5248     6.0671     1.0595    18.0069    10.6320    12.0176 
   H 101   12.7470     2.5837     4.8698    13.9319     7.2035     8.2363 
   H 102   22.0680     9.1547    14.8422     6.9565     4.5254     4.3213 
   H 103   25.8294    11.8955    18.1543     2.7269     7.4726     5.9435 
   H 104   27.7028    13.6754    19.9772     2.7204     9.3556     7.7367 
   H 105   11.0084     3.2487     3.1022    15.2553     7.7186     9.1556 
   H 106   26.3616    12.9745    18.9759     5.3333     8.2986     7.2468 
   H 107   30.5896    16.6221    22.9065     5.3202    12.2331    10.6742 
   H 108   31.5982    17.8597    24.0531     7.1144    13.3164    11.9221 
   H 109   29.9446    16.4259    22.5146     6.6587    11.7947    10.5610 
   H 110   32.5079    18.2702    24.6088     6.3151    14.4807    12.6417 
   H 111   24.0581    10.0049    16.3087     2.7569     5.7506     4.0679 
   H 112   16.9324     5.0941     9.8870    10.6067     2.8414     4.6768 
   H 113   32.5079    18.8223    24.9958     8.0920    14.2580    12.8923 
   H 114   21.4798     7.7562    13.8839     5.5721     3.1469     2.0929 
   H 115   29.6223    15.4672    21.8113     3.5977    11.3548     9.6184 
   H 116   22.3792     8.6466    14.7881     4.9313     4.0513     2.8673 
   H 117   32.7340    18.5006    24.8440     6.5189    14.6584    12.8339 
   H 118   33.4918    19.3275    25.6746     7.3718    15.2116    13.4877 
   H 119   31.6979    17.5964    23.9279     5.8079    13.3693    11.6988 
   H 120   22.6258     8.3870    14.7279     3.6635     5.0376     3.1132 
   H 121   27.8000    13.7435    20.0562     2.5928     9.4632     7.8160 
   H 122   31.3238    17.2083    23.5435     5.3953    13.0058    11.3205 
   H 123   29.7685    15.8677    22.1241     4.9234    11.4202     9.9153 
   H 124   34.4082    20.2040    26.5547     8.2000    16.1941    14.4282 
   H 125   34.2085    20.3214    26.5814     8.9443    15.8710    14.3692 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.6580     0.0000 
   O   9    3.5203     2.4166     0.0000 
   O  10   10.6902    16.2318    13.8770     0.0000 
   O  11    7.6605    11.8244     9.4620     7.0392     0.0000 
   O  12   10.3893     7.3163     7.4733    18.5201    12.0004     0.0000 
   O  13   16.1317    10.6150    12.6232    26.2249    20.4948     9.2140 
   O  14   15.4517     9.8003    12.0359    25.8781    20.5919    10.1254 
   O  15    9.7817     4.4283     6.2650    19.9144    14.5141     5.2924 
   O  16    7.1967     5.0040     4.4721    15.7217     9.6262     3.1972 
   O  17   12.0853     7.1415     8.6040    21.6603    15.6784     4.4193 
   O  18   17.7410    12.3081    14.2215    27.6500    21.7075    10.0528 
   N  19    8.8285    14.4184    12.0934     1.9294     6.2833    17.1323 
   N  20    7.8032     7.1918     6.0252    14.6250     8.0017     4.0006 
   N  21   10.1213    15.1186    12.7025     3.7202     4.0139    16.0057 
   N  22    6.8326    10.2575     7.9831     8.8516     2.0000    10.0005 
   N  23    7.3493    12.6491    10.2489     3.8823     3.6810    14.6458 
   N  24   10.0000     4.3603     6.5873    20.4519    15.4494     6.9238 
   N  25   17.3187    12.4550    13.8799    26.4234    20.0002     8.0000 
   N  26   11.8727     7.9883     8.6829    20.4519    14.0006     2.0130 
   N  27    3.2469     7.1197     4.7170     9.6500     4.7972     9.2118 
   N  28    4.1629     2.7244     1.0595    14.0801     9.1761     6.4754 
   N  29    6.5795     3.0203     3.2408    16.2077    10.7095     4.4084 
   N  30   11.9223     6.6353     8.4024    21.8602    16.1531     5.4858 
   N  31   17.7224    12.1495    14.2285    27.8959    22.2050    10.8816 
   C  32    6.5873    12.2409    10.0000     4.4241     6.3663    15.7115 
   C  33    6.7052     7.6297     5.8815    12.6127     6.0015     6.0044 
   C  34    8.3524    14.0089    11.8106     3.5246     7.6833    17.5684 
   C  35    6.8505     6.2787     5.0122    14.2215     7.8444     4.3014 
   C  36    6.5795    12.0301     9.6593     4.2297     4.3237    14.5408 
   C  37    4.2021     9.8514     7.6953     6.8637     6.6696    13.9486 
   C  38   10.5635    16.2214    14.0010     2.6896     8.8827    19.5258 
   C  39    3.6623     2.0000     1.0198    14.2854    10.2575     8.1810 
   C  40    2.3324     7.7957     5.4729     8.4404     5.6960    11.3785 
   C  41    6.4000     8.7643     6.6628    10.6902     4.0022     8.0033 
   C  42    4.1761     9.7659     7.4668     6.5146     5.3333    13.1708 
   C  43   11.5939    16.8211    14.4082     2.6742     6.0369    18.0161 
   C  44    2.2040     7.8518     5.7111     8.6667     6.9053    12.2378 
   C  45    6.3571    12.0000     9.8509     5.2031     7.2261    15.9351 
   C  46    2.0000     3.6623     1.6101    12.6127     8.8704     8.9408 
   C  47    3.4554     8.4869     6.0828     7.8783     4.3270    11.1308 
   C  48   13.0782    18.4871    16.0920     2.6907     8.1103    20.0510 
   C  49   12.2589    17.9129    15.6580     2.8284     9.7818    20.9167 
   C  50    9.2130    14.5627    12.1644     2.2361     4.8046    16.3810 
   C  51    6.6843    11.2815     8.8754     6.3246     1.3482    12.2834 
   C  52    8.9939    13.5913    11.1939     5.4672     2.0069    14.0002 
   C  53    8.9939     7.0087     6.5194    16.5738    10.0014     2.0013 
   C  54    5.6462     9.5850     7.2231     8.2462     2.2400    10.2996 
   C  55   12.0599     6.5248     8.5646    22.2899    16.8655     6.7431 
   C  56   13.7435     8.2225    10.2396    23.9036    18.3265     7.5637 
   C  57    5.0339    10.3936     8.0126     5.8879     4.0153    13.0113 
   C  58    9.5359     6.1723     6.4673    18.1445    11.8464     1.1603 
   C  59    4.6318     9.1979     6.7844     7.6790     3.0353    10.9055 
   C  60    5.9711    11.0182     8.6040     5.6892     2.7227    12.8503 
   C  61   14.0000     8.3554    10.5732    24.4107    19.1490     8.9408 
   C  62    1.6378     6.2936     3.9051     9.9791     6.1368     9.7473 
   C  63   15.8264    10.2224    12.3519    26.1003    20.5819     9.6692 
   C  64   13.6632     9.3283    10.3504    22.4489    16.0000     4.0011 
   C  65   15.3935    10.7057    11.9914    24.4107    18.0005     6.0044 
   C  66   10.9124     6.5751     7.5586    20.0639    13.9084     2.5659 
   C  67    3.5132     5.4672     3.2016    11.6500     6.3885     7.3931 
   C  68    7.8534     2.4692     4.3553    18.1445    13.0696     5.7178 
   C  69    2.2984     4.4283     2.0125    11.9575     7.5007     8.1000 
   C  70    5.1264     6.3900     4.4196    12.1062     6.0535     6.4640 
   C  71    5.4948     1.0198     2.0000    15.8484    11.1054     6.4537 
   C  72    5.8303     5.4626     4.0000    13.7322     7.6723     4.9419 
   C  73    6.0440     2.0056     2.5539    16.0702    10.9271     5.3973 
   C  74    5.1974     4.4721     3.0067    13.8590     8.1578     5.2440 
   C  75   16.7252    11.6832    13.2448    26.1003    19.8277     7.8833 
   C  76   18.4358    13.1770    14.9242    28.0457    21.8688     9.9691 
   C  77    8.2923     4.0311     4.8877    17.8500    12.1175     3.4464 
   C  78    8.6234     4.9796     5.4102    17.6870    11.6576     2.3509 
   C  79    9.9771     5.1662     6.5000    19.6500    13.8569     3.7226 
   C  80   14.6110     9.6142    11.1325    24.0533    17.8842     6.0814 
   C  81   16.0488    10.8442    12.5408    25.6754    19.5729     7.7927 
   C  82   15.9738    10.5948    12.4535    25.8500    19.9307     8.3832 
   H  83    8.0212     8.9221     7.2621    12.9390     6.0293     6.2142 
   H  84    8.1845     7.5031     6.3911    14.8614     8.1699     3.8699 
   H  85    7.5614     5.8233     5.1079    15.5557     9.2414     3.0320 
   H  86    3.9096     2.5408     2.3933    14.5703    11.1479     9.4480 
   H  87    6.4288    12.0176     9.7017     4.2720     5.3104    15.0310 
   H  88    3.6845     8.9332     6.5469     7.3524     4.4078    11.7488 
   H  89    2.5185     7.2189     4.8095     9.1506     5.1602    10.0886 
   H  90    3.9796     9.6252     7.4787     7.0921     6.7308    13.7837 
   H  91   12.6106    17.6686    15.2522     4.0255     6.3743    18.3465 
   H  92    1.6119     6.8802     4.9692     9.9858     8.1300    11.9993 
   H  93    6.1031    11.7396     9.4677     4.7058     5.8348    15.0785 
   H  94    5.0347    10.6494     8.5495     6.4684     7.2409    14.8883 
   H  95    6.8909    12.4133    10.4091     5.9923     8.6195    16.8642 
   H  96    8.1320     6.0019     5.5247    16.1941     9.8354     2.3879 
   H  97    4.2076     8.4944     6.0882     8.4388     3.5107    10.1810 
   H  98   14.4737    19.8666    17.4675     4.0264     9.2728    21.2612 
   H  99   11.9940    17.4957    15.1240     1.3610     7.7456    19.4939 
   H 100    8.4220    13.2824    10.8684     4.7170     2.3525    14.2303 
   H 101    6.9060    10.3423     8.0677     8.8159     1.9386    10.0624 
   H 102    7.4535     1.8014     4.1064    17.9799    13.2976     6.8792 
   H 103   11.7375     6.4553     8.2177    21.6812    15.9886     5.3982 
   H 104   13.6772     8.3655    10.1577    23.5530    17.7148     6.4853 
   H 105    5.8504    10.3941     7.9870     6.9225     1.8894    11.6049 
   H 106   11.8008     6.1523     8.3915    22.2511    17.1489     7.7565 
   H 107   16.3794    10.8769    12.8679    26.4419    20.6741     9.3195 
   H 108   17.1387    11.5088    13.6833    27.4658    21.9790    11.0034 
   H 109   15.3810     9.7260    11.9775    25.8299    20.5843    10.2001 
   H 110   19.1039    14.0504    15.6267    28.3810    22.0004    10.0026 
   H 111   10.2872     5.4946     6.8170    19.9083    14.0596     3.6475 
   H 112    2.3793     3.3736     1.1457    12.8585     8.8344     8.4196 
   H 113   18.0000    12.3536    14.5668    28.3810    22.9496    11.9974 
   H 114    7.4383     2.8907     3.9510    17.3354    11.9229     4.5208 
   H 115   15.8227    10.6067    12.3129    25.4751    19.3965     7.6517 
   H 116    8.2602     3.3284     4.7481    18.2358    12.8077     4.5715 
   H 117   19.2526    14.1452    15.7651    28.6030    22.2571    10.2658 
   H 118   19.6100    14.2510    16.0909    29.3446    23.2254    11.3539 
   H 119   17.6919    12.2916    14.1716    27.5481    21.5643     9.8635 
   H 120    9.8635     6.3638     6.7566    18.5032    12.1929     1.0886 
   H 121   13.8254     8.5493    10.3078    23.6500    17.7655     6.4388 
   H 122   17.3603    11.9925    13.8403    27.1743    21.1665     9.4493 
   H 123   15.4949     9.9665    11.9899    25.6236    19.9498     8.8101 
   H 124   20.6649    15.3679    17.1509    30.2662    24.0370    12.0847 
   H 125   19.8363    14.2293    16.3576    30.0666    24.3902    12.9888 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    2.3509     0.0000 
   O  15    6.3664     6.0814     0.0000 
   O  16   10.8760    11.1486     5.2202     0.0000 
   O  17    4.8966     5.7246     2.8945     6.0576     0.0000 
   O  18    1.8463     3.9693     7.9624    12.0934     6.0369     0.0000 
   N  19   24.5504    24.1226    18.2099    14.2215    20.0693    26.0192 
   N  20   12.8669    13.3831     7.6113     2.4703     7.9706    13.8979 
   N  21   24.3550    24.3152    18.2396    13.5334    19.5895    25.6262 
   N  22   18.5482    18.7143    12.6515     7.6723    13.7118    19.7336 
   N  23   22.4103    22.1512    16.1372    11.8423    17.8008    23.8053 
   N  24    6.3428     5.4548     1.6378     6.5416     4.1296     8.1082 
   N  25    4.5715     6.8792     8.1000    10.7248     5.3226     3.7226 
   N  26    7.4068     8.5814     4.8127     4.8572     2.9189     8.1082 
   N  27   16.5894    16.3632    10.3247     6.1847    12.0185    18.0000 
   N  28   12.2052    11.8086     5.8509     3.4238     7.9509    13.7322 
   N  29   10.0206     9.8934     3.8122     2.0742     5.5735    11.4609 
   N  30    4.3760     4.6977     2.2070     6.5677     1.3483     5.8382 
   N  31    1.7121     2.8607     8.0000    12.5877     6.6014     1.6125 
   C  32   22.5908    22.0196    16.2250    12.6491    18.2764    24.1299 
   C  33   14.6581    14.9947     9.0312     3.8461     9.7837    15.7779 
   C  34   24.4207    23.8039    18.0544    14.5152    20.1367    25.9738 
   C  35   12.7323    13.0718     7.1437     1.9294     7.8666    13.8770 
   C  36   22.0094    21.6490    15.6886    11.6234    17.4890    23.4553 
   C  37   20.3184    19.6502    13.9580    10.7927    16.1531    21.9051 
   C  38   26.5937    26.0112    20.2281    16.5336    22.2511    28.1267 
   C  39   12.5729    11.8002     6.2936     5.3141     8.8432    14.2369 
   C  40   18.0204    17.5084    11.6569     8.2312    13.7118    19.5526 
   C  41   16.5789    16.8119    10.7779     5.7090    11.7269    17.7410 
   C  42   20.0184    19.5024    13.6559    10.0773    15.6784    21.5430 
   C  43   26.2776    26.1697    20.1079    15.4940    21.5430    27.5792 
   C  44   18.3313    17.6503    11.9761     9.0489    14.2240    19.9307 
   C  45   22.4739    21.8001    16.1124    12.8156    18.2812    24.0560 
   C  46   14.1503    13.4519     7.8155     5.8303    10.2105    15.7779 
   C  47   18.3562    18.0130    12.0362     8.0953    13.8643    19.8112 
   C  48   28.1758    27.9816    21.9473    17.4572    23.4879    29.5178 
   C  49   28.2130    27.6869    21.8537    17.9937    23.7999    29.7174 
   C  50   24.2947    24.0611    18.0384    13.6592    19.6528    25.6695 
   C  51   20.4430    20.3861    14.3102     9.6629    15.7067    21.7422 
   C  52   22.4846    22.5413    16.4600    11.6234    17.6785    23.7098 
   C  53   11.0253    11.7178     6.2716     2.0742     6.1425    11.9730 
   C  54   18.4694    18.4660    12.3848     7.6663    13.7150    19.7515 
   C  55    4.0908     3.7341     2.3838     7.4265     2.7228     5.8054 
   C  56    2.3940     2.5659     4.0000     8.7664     3.1588     4.1231 
   C  57   20.3556    19.9917    14.0311    10.0367    15.8562    21.8102 
   C  58    8.8879     9.5486     4.3036     2.4779     3.9930     9.9170 
   C  59   18.6381    18.4600    12.4088     8.0433    14.0000    20.0111 
   C  60   20.6295    20.4150    14.3798    10.0347    16.0000    22.0101 
   C  61    2.8691     1.4679     4.6349     9.7567     4.6318     4.7056 
   C  62   16.3564    15.9055    10.0000     6.5765    12.0157    17.8718 
   C  63    1.1602     1.1953     6.1881    11.0206     5.2573     2.8190 
   C  64    6.0030     7.5912     5.4644     6.8017     2.7227     6.3885 
   C  65    4.7813     6.7853     6.4778     8.7174     3.5945     4.7056 
   C  66    6.7796     7.5637     3.2035     4.3511     1.8957     7.8155 
   C  67   14.5948    14.4137     8.3546     4.2720    10.0222    16.0000 
   C  68    8.2793     7.7349     1.9730     4.4558     4.6946     9.9170 
   C  69   14.3573    13.9206     8.0000     4.9041    10.0587    15.8808 
   C  70   14.4625    14.5468     8.4772     3.6514     9.6950    15.7316 
   C  71   10.6369    10.0430     4.2953     4.0000     6.7844    12.2577 
   C  72   12.8253    12.9727     6.9318     2.0000     8.0433    14.0801 
   C  73   10.2062     9.8408     3.8513     3.0203     6.0512    11.7462 
   C  74   12.4588    12.4368     6.3569     2.0591     7.8018    13.8091 
   C  75    3.4344     5.7250     7.2747    10.3798     4.6415     2.8190 
   C  76    3.2808     5.5506     8.7557    12.3504     6.4182     1.6378 
   C  77    8.4279     8.5203     2.5612     2.6627     3.8580     9.8000 
   C  78    8.8503     9.2140     3.5162     2.0316     4.0282    10.0651 
   C  79    6.6490     6.9105     1.6125     4.2720     2.1082     8.0000 
   C  80    3.5162     5.2924     5.2405     8.3506     2.5285     3.9853 
   C  81    2.3510     4.5715     6.4159    10.0064     4.0282     2.3035 
   C  82    1.1953     3.4344     6.2097    10.3097     4.2526     1.8000 
   H  83   15.2261    15.7503     9.9242     4.7120    10.3297    16.2182 
   H  84   12.8567    13.4397     7.7421     2.6860     7.9617    13.8434 
   H  85   11.3521    11.7584     5.9322     0.8474     6.4765    12.4806 
   H  86   13.0267    12.0150     6.9541     6.6758     9.6806    14.7598 
   H  87   22.2029    21.7357    15.8503    12.0301    17.7825    23.6975 
   H  88   18.9087    18.5259    12.5751     8.7057    14.4469    20.3792 
   H  89   17.0984    16.7342    10.7678     6.9846    12.6487    18.5706 
   H  90   20.1015    19.4247    13.7428    10.6212    15.9511    21.6924 
   H  91   26.8388    26.8420    20.7629    15.9873    22.0439    28.0766 
   H  92   17.4707    16.6568    11.1641     8.8079    13.5731    19.1225 
   H  93   22.0338    21.4994    15.6704    12.0264    17.6858    23.5588 
   H  94   21.1664    20.4481    14.8142    11.7295    17.0501    22.7700 
   H  95   22.9908    22.1850    16.6603    13.7023    18.9611    24.6226 
   H  96   10.8310    11.3257     5.6243     1.0595     5.9400    11.9152 
   H  97   17.8696    17.7004    11.6451     7.2877    13.2334    19.2430 
   H  98   29.4890    29.3295    23.2843    18.7306    24.7744    30.8090 
   H  99   27.3813    27.0928    21.0985    16.7788    22.7638    28.7741 
   H 100   22.4969    22.4471    16.3717    11.6928    17.7450    23.7818 
   H 101   18.6226    18.7932    12.7313     7.7466    13.7842    19.8047 
   H 102    8.8502     8.0000     2.8607     5.3189     5.7246    10.5714 
   H 103    4.5512     4.8219     2.0271     6.4115     1.3736     6.0219 
   H 104    2.7997     3.8217     3.9457     8.0899     2.1045     4.1049 
   H 105   19.6302    19.5367    13.4659     8.8979    14.9227    20.9536 
   H 106    4.7369     3.6512     2.7617     7.9802     4.0153     6.5600 
   H 107    0.2936     2.5930     6.6064    11.0506     5.0423     1.5529 
   H 108    1.9333     1.8286     7.5637    12.4173     6.6096     2.7290 
   H 109    2.5521     0.2030     6.0703    11.1669     5.8105     4.1701 
   H 110    4.7813     7.1022     9.6313    12.6646     7.0228     3.2469 
   H 111    6.4356     6.7960     1.8062     4.4497     1.8028     7.7455 
   H 112   13.7542    13.1171     7.4024     5.3117     9.7445    15.3620 
   H 113    2.8691     2.5602     8.5019    13.4012     7.6062     3.2469 
   H 114    8.8947     8.6890     2.6127     3.0014     4.6535    10.3921 
   H 115    2.2670     4.4313     6.1785     9.8183     3.8199     2.4109 
   H 116    8.0000     7.7927     1.7121     3.6725     3.8958     9.5189 
   H 117    4.6478     6.9420     9.7194    12.8820     7.1674     3.0306 
   H 118    3.8717     5.8667     9.8624    13.6768     7.6872     2.0276 
   H 119    1.9575     4.1635     7.9225    11.9593     5.9095     0.2964 
   H 120    8.5893     9.3082     4.2248     2.8340     3.7019     9.5893 
   H 121    2.7944     3.9693     4.1231     8.1394     2.1082     4.0000 
   H 122    1.8724     4.1738     7.6043    11.5674     5.5243     0.6634 
   H 123    0.6548     2.0569     5.7413    10.3437     4.4337     2.4781 
   H 124    5.0870     7.0832    10.9582    14.5586     8.6533     3.2408 
   H 125    3.8955     4.5786    10.1579    14.7707     8.7655     3.0859 

              N  19      N  20      N  21      N  22      N  23      N  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20   13.3324     0.0000 
   N  21    4.0376    12.0104     0.0000 
   N  22    7.8537     6.0023     6.0093     0.0000 
   N  23    2.6627    10.7760     2.9954     5.1913     0.0000 
   N  24   18.6800     8.9939    19.0379    13.6632    16.7634     0.0000 
   N  25   24.9462    12.0002    24.0038    18.0003    22.5411     8.9408 
   N  26   19.0195     6.0075    18.0011    12.0007    16.5714     6.4000 
   N  27    8.0623     5.7404     8.0313     3.6350     5.8215    11.0246 
   N  28   12.3601     5.0040    12.6289     7.5499    10.3452     6.4288 
   N  29   14.5586     4.4721    14.4309     8.8710    12.3904     4.8260 
   N  30   20.2027     8.7111    19.9892    14.2240    18.0378     3.0233 
   N  31   26.2069    14.5716    26.0592    20.2598    24.0917     7.8155 
   C  32    2.5000    12.1368     5.6879     7.3980     3.0067    16.5648 
   C  33   11.3553     2.0224    10.0020     4.0022     8.7757    10.2450 
   C  34    2.0100    13.9561     6.0102     8.9685     4.0311    18.3511 
   C  35   12.8364     1.0198    11.8106     5.8596    10.3452     8.4220 
   C  36    2.5986    10.7703     4.0311     5.5402     1.0595    16.2262 
   C  37    4.9363    10.6740     7.3858     7.0202     4.3951    14.2006 
   C  38    2.6034    15.8029     6.2140    10.4452     5.2600    20.5569 
   C  39   12.4535     7.0087    13.3406     8.8666    10.7703     6.3571 
   C  40    6.6259     8.1394     7.8102     5.3333     5.0172    12.0599 
   C  41    9.5259     4.0112     8.0025     2.0044     6.9002    11.8727 
   C  42    4.6586     9.7082     6.4031     5.6960     3.4311    14.0513 
   C  43    3.9430    14.0248     2.0276     8.0277     4.2447    20.8427 
   C  44    6.7651     9.2268     8.5878     6.6696     5.6495    12.2007 
   C  45    3.3302    12.4949     6.7062     8.1004     4.0000    16.3528 
   C  46   10.7769     6.9921    11.7661     7.6605     9.1330     8.0000 
   C  47    6.2090     7.5950     6.7355     4.0153     4.1667    12.6071 
   C  48    4.5719    16.0702     4.1231    10.0885     5.8457    22.6062 
   C  49    3.7845    17.1082     6.5299    11.5102     6.3618    22.2324 
   C  50    2.0304    12.4535     2.0100     6.6245     1.9164    18.6783 
   C  51    5.2842     8.3361     3.9294     2.5725     2.6215    15.1222 
   C  52    5.1723    10.0000     2.0616     4.0035     3.0203    17.3462 
   C  53   15.2300     2.0000    14.0089     8.0017    12.7092     7.8032 
   C  54    7.0230     6.3789     5.8856     1.3482     4.4128    13.2620 
   C  55   20.5743     9.7082    20.6155    14.9815    18.5195     2.3324 
   C  56   22.2081    10.9148    22.1333    16.4091    20.1099     3.9853 
   C  57    4.2132     9.3319     5.1737     4.6392     2.3154    14.5719 
   C  58   16.6769     3.9893    15.8161     9.8558    14.2622     5.9104 
   C  59    6.2272     7.1365     5.9285     2.7227     3.8037    13.1322 
   C  60    4.3333     9.0072     4.1649     3.6896     1.8077    15.0550 
   C  61   22.6571    12.0370    22.8569    17.2825    20.6836     4.0000 
   C  62    8.2219     6.7032     8.9265     5.2019     6.3569    10.4729 
   C  63   24.3839    13.1421    24.3799    18.6658    22.3245     5.8716 
   C  64   21.0019     8.0017    20.0028    14.0000    18.5674     6.8326 
   C  65   22.9378    10.0045    22.0009    16.0006    20.5283     7.5472 
   C  66   18.5333     6.1033    17.8550    11.9266    16.1874     4.8042 
   C  67   10.0499     4.3304     9.9148     4.7972     7.8160     9.1292 
   C  68   16.4005     6.9220    16.6607    11.2966    14.4216     2.3824 
   C  69   10.2176     5.6154    10.6903     6.1368     8.2710     8.5019 
   C  70   10.6716     2.9069     9.8995     4.1766     8.2239     9.5016 
   C  71   14.0801     6.1727    14.5311     9.4620    12.1754     4.6035 
   C  72   12.2577     2.0742    11.5478     5.7501     9.8509     8.0618 
   C  73   14.3587     5.3141    14.5152     9.1761    12.3135     4.5310 
   C  74   12.2919     3.0203    11.9152     6.3206    10.0000     7.3493 
   C  75   24.5707    11.8623    23.8107    17.8308    22.2219     7.9833 
   C  76   26.4780    13.9302    25.8380    19.8757    24.1750     9.1586 
   C  77   16.2308     5.0569    15.9349    10.2095    14.0089     3.9702 
   C  78   16.1429     4.1783    15.5612     9.7005    13.8150     5.0362 
   C  79   18.0278     6.4771    17.7060    11.9253    15.8079     3.2469 
   C  80   22.5007     9.9825    21.8449    15.8948    20.1800     6.1221 
   C  81   24.0955    11.6901    23.5234    17.5869    21.8095     6.9687 
   C  82   24.2207    12.1644    23.8395    17.9620    22.0057     6.4933 
   H  83   11.8495     2.3714    10.0235     4.0949     9.2063    11.2437 
   H  84   13.5986     0.3842    12.1832     6.1752    11.0254     9.1607 
   H  85   14.1260     1.6825    13.2023     7.2573    11.6743     7.3140 
   H  86   12.6863     8.4056    13.9678     9.9084    11.2508     6.6929 
   H  87    2.4026    11.3596     4.8466     6.4032     2.0056    16.2890 
   H  88    5.6428     8.2099     6.4368     4.3657     3.7303    13.1045 
   H  89    7.4532     6.7551     7.9447     4.3608     5.4449    11.3263 
   H  90    5.1654    10.5438     7.5585     7.0145     4.5643    13.9761 
   H  91    5.3316    14.3464     2.5511     8.3654     5.3206    21.5816 
   H  92    8.0685     9.3603     9.9824     7.6703     7.0471    11.2376 
   H  93    2.7848    11.4924     5.5151     6.7889     2.6656    16.0458 
   H  94    4.5503    11.6083     7.4705     7.7721     4.5459    15.0076 
   H  95    4.2816    13.5675     7.9646     9.4367     5.3667    16.7710 
   H  96   14.7707     2.0591    13.8091     7.8444    12.3135     7.0803 
   H  97    6.9558     6.4647     6.6599     2.7309     4.5680    12.3843 
   H  98    5.9374    17.2681     5.2591    11.2681     7.2186    23.9669 
   H  99    3.2885    15.5528     3.9871     9.6565     4.9715    21.6824 
   H 100    4.2157    10.2489     1.8682     4.2819     2.0056    17.1735 
   H 101    7.8339     6.0633     5.9506     0.0848     5.1712    13.7455 
   H 102   16.1833     7.7400    16.7341    11.6201    14.3483     2.5602 
   H 103   20.0218     8.5728    19.8194    14.0625    17.8605     2.8941 
   H 104   21.9152    10.0699    21.5954    15.7609    19.7155     4.4754 
   H 105    5.6933     7.7050     4.7847     2.3154     3.0783    14.2543 
   H 106   20.4833    10.3699    20.7882    15.3259    18.5504     1.8049 
   H 107   24.7747    13.0108    24.5453    18.7222    22.6215     6.6175 
   H 108   25.7386    14.5262    25.7723    20.0636    23.7001     7.1485 
   H 109   24.0680    13.4185    24.2939    18.7140    22.1120     5.3915 
   H 110   26.8802    14.0032    26.0008    20.0004    24.4992    10.2450 
   H 111   18.2969     6.5899    17.9264    12.1179    16.0599     3.4179 
   H 112   11.0469     6.5242    11.8676     7.5271     9.3065     7.6625 
   H 113   26.6410    15.5206    26.7290    21.0401    24.6295     8.0000 
   H 114   15.6564     5.4705    15.6278    10.0861    13.5401     3.6331 
   H 115   23.8892    11.5301    23.3415    17.4128    21.6112     6.7266 
   H 116   16.5506     6.1283    16.5277    10.9561    14.4437     2.8691 
   H 117   27.0888    14.2650    26.2534    20.2575    24.7222    10.2761 
   H 118   27.7553    15.3042    27.1854    21.2351    25.4804    10.1049 
   H 119   25.9282    13.7301    25.4925    19.5865    23.6977     8.1283 
   H 120   17.0361     4.3094    16.1663    10.2007    14.6209     5.8499 
   H 121   22.0227    10.0773    21.6588    15.8055    19.8063     4.7056 
   H 122   25.5620    13.3223    25.0994    19.1870    23.3204     7.8721 
   H 123   23.9397    12.3856    23.7921    18.0124    21.8173     5.6883 
   H 124   28.7072    16.0702    28.0179    22.0404    26.3927    11.2712 
   H 125   28.3676    16.7299    28.2461    22.4429    26.2692     9.8732 

              N  25      N  26      N  27      N  28      N  29      N  30
              ------------------------------------------------------------------
   N  25    0.0000 
   N  26    6.0044     0.0000 
   N  27   16.9014    11.0246     0.0000 
   N  28   13.1579     7.7801     4.6014     0.0000 
   N  29   10.7440     5.4489     6.5691     2.4166     0.0000 
   N  30    5.9744     4.2040    12.2182     7.8941     5.6525     0.0000 
   N  31    5.2924     9.0312    18.2702    13.8504    11.7018     6.0722 
   C  32   23.3163    17.5041     6.5000    10.3982    12.7084    18.2921 
   C  33   14.0019     8.0000     4.0918     5.0329     5.4489    10.3959 
   C  34   25.1843    19.3691     8.3570    12.2422    14.5661    20.1356 
   C  35   12.2353     6.2394     5.0172     4.0000     3.7202     8.4647 
   C  36   22.3480    16.4222     5.4729     9.8509    12.0000    17.6508 
   C  37   21.3017    15.6309     4.9430     8.2074    10.5862    16.0727 
   C  38   27.2407    21.3710    10.3495    14.3974    16.6912    22.2899 
   C  39   14.1608     9.2311     5.4672     2.0056     3.8108     8.4869 
   C  40   18.8008    13.0782     2.4703     5.8215     8.1394    13.7150 
   C  41   16.0016    10.0000     3.2469     6.0440     7.0491    12.2749 
   C  42   20.7237    14.9345     3.9878     7.8160    10.1119    15.7067 
   C  43   26.0112    20.0071     9.8191    14.4153    16.3104    21.9051 
   C  44   19.4155    13.8392     3.7193     6.2738     8.6757    14.1044 
   C  45   23.3993    17.6695     6.7742    10.3452    12.7092    18.2216 
   C  46   15.4899    10.2450     4.0918     2.4759     4.8260     9.9770 
   C  47   18.8014    12.9412     1.9195     6.2062     8.3517    14.0000 
   C  48   28.0364    22.0327    11.6234    16.1830    18.1728    23.7999 
   C  49   28.7178    22.8009    11.8204    16.0078    18.2617    23.8872 
   C  50   24.3216    18.3325     7.7151    12.2577    14.2790    19.9198 
   C  51   20.2505    14.2506     4.1620     8.7321    10.5019    16.0728 
   C  52   22.0001    16.0028     6.4771    11.0018    12.6491    18.1352 
   C  53   10.0003     4.0112     7.4265     5.4626     4.0000     7.0202 
   C  54   18.2560    12.2589     2.5928     6.9462     8.5726    14.1044 
   C  55    6.7431     5.5714    12.7084     8.2152     6.1847     1.3785 
   C  56    5.5506     6.0301    14.2899     9.8505     7.7287     2.2070 
   C  57   20.7580    14.8618     3.8580     8.1925    10.3513    16.0000 
   C  58    8.2793     2.3824     8.6572     5.5074     3.3166     4.8517 
   C  59   18.7545    12.8031     2.1082     6.7095     8.6292    14.2625 
   C  60   20.7348    14.7689     4.0552     8.6265    10.6143    16.2548 
   C  61    6.9238     7.5472    14.8977    10.3407     8.4433     3.4554 
   C  62   17.1058    11.4089     1.6125     4.1512     6.4446    12.0362 
   C  63    5.7178     7.9833    16.5090    12.0257     9.9614     4.4546 
   C  64    4.0011     2.0044    12.9851     9.5184     7.1200     4.0153 
   C  65    2.0130     4.0000    14.8977    11.2308     8.8142     4.5248 
   C  66    6.4640     1.6125    10.4729     6.7535     4.3417     2.9258 
   C  67   14.9485     9.1292     2.0000     2.7879     4.5774    10.2218 
   C  68    9.9947     5.9104     8.6572     4.0764     2.5355     4.1766 
   C  69   15.2056     9.6313     2.7203     2.1523     4.4869    10.0435 
   C  70   14.3173     8.3546     2.8430     3.6892     4.6957    10.1074 
   C  71   12.1017     7.2933     6.5000     1.9294     2.0742     6.4654 
   C  72   12.6973     6.7670     4.2720     3.0203     3.2408     8.4814 
   C  73   11.3283     6.3032     6.5248     2.0000     1.0198     5.9091 
   C  74   12.6925     6.9002     4.2297     2.0056     2.5539     8.0846 
   C  75    1.1603     5.8716    16.5090    12.5830    10.1882     5.0931 
   C  76    2.5659     7.9624    18.4196    14.3391    11.9854     6.5544 
   C  77    9.0265     3.9702     8.2000     4.1319     1.7241     4.0552 
   C  78    8.8502     3.2763     8.0812     4.5064     2.1913     4.5733 
   C  79    7.3931     3.2469    10.0000     5.8457     3.4860     2.2988 
   C  80    2.8607     4.1231    14.4389    10.4695     8.0777     3.1242 
   C  81    2.3509     5.8253    16.0408    11.9460     9.5917     4.2089 
   C  82    3.4464     6.4933    16.2000    11.9446     9.6629     4.0552 
   H  83   14.1521     8.2230     5.2045     6.3844     6.5415    11.0822 
   H  84   11.8542     5.8829     6.0797     5.3640     4.7278     8.7533 
   H  85   10.8742     4.8985     6.1798     4.0485     2.9209     7.1160 
   H  86   14.9957    10.3641     6.3666     3.4033     5.0417     9.1585 
   H  87   22.7405    16.8680     5.8457    10.0000    12.2409    17.8694 
   H  88   19.4050    13.5544     2.5370     6.7312     8.9183    14.5601 
   H  89   17.6447    11.8418     1.0816     4.9298     7.1103    12.7499 
   H  90   21.1089    15.4538     4.8241     8.0029    10.3870    15.8615 
   H  91   26.3436    20.3536    10.5816    15.1775    16.9515    22.4815 
   H  92   18.8396    13.4626     4.3401     5.7137     8.1243    13.3369 
   H  93   22.7055    16.8793     5.8668     9.8321    12.1230    17.7227 
   H  94   22.2163    16.5640     5.8726     9.0997    11.4899    16.9436 
   H  95   24.1542    18.5316     7.8274    11.0128    13.4159    18.8114 
   H  96   10.2422     4.2579     6.8244     4.4721     3.0067     6.6521 
   H  97   18.0051    12.0644     1.3764     5.9691     7.8622    13.4939 
   H  98   29.2571    23.2532    12.9664    17.5402    19.4996    25.1140 
   H  99   27.4414    21.4502    10.7919    15.2849    17.3609    23.0092 
   H 100   22.2194    16.2151     6.1784    10.7703    12.5634    18.1287 
   H 101   18.0623    12.0638     3.7128     7.6346     8.9521    14.3000 
   H 102   10.9601     7.1022     8.7038     4.1282     3.2679     5.0267 
   H 103    6.1339     4.1741    12.0405     7.7106     5.4736     0.1847 
   H 104    4.5200     4.7989    13.9038     9.6353     7.3566     1.7558 
   H 105   19.5407    13.5516     3.2753     7.8544     9.6628    15.2564 
   H 106    7.9601     6.7767    12.7919     8.2074     6.4550     2.6708 
   H 107    4.3884     7.4835    16.8018    12.4367    10.2348     4.5837 
   H 108    6.2424     9.2625    17.8882    13.3865    11.3490     5.8503 
   H 109    7.0736     8.6816    16.3310    11.7674     9.8800     4.7523 
   H 110    2.0130     8.0000    18.8240    14.9576    12.5575     7.4346 
   H 111    7.0703     3.0090    10.2593     6.1484     3.7737     2.1295 
   H 112   15.0110     9.7314     4.0372     1.9570     4.3225     9.5466 
   H 113    6.9238    10.2450    18.8240    14.3014    12.3000     6.8367 
   H 114    9.9366     5.1028     7.7218     3.3435     1.2154     4.5560 
   H 115    2.5417     5.6980    15.8370    11.7248     9.3760     3.9714 
   H 116    9.2140     4.7813     8.6260     4.2152     2.1008     3.6809 
   H 117    2.3095     8.2580    19.0290    15.1147    12.7222     7.5156 
   H 118    3.8672     9.3504    19.7056    15.5491    13.2251     7.6891 
   H 119    3.4265     7.9065    17.8989    13.6629    11.3733     5.7745 
   H 120    7.9204     2.0326     9.0152     5.8120     3.5726     4.6187 
   H 121    4.2729     4.7056    14.0000     9.7659     7.4668     1.9195 
   H 122    3.1247     7.4902    17.5264    13.3152    11.0122     5.4381 
   H 123    4.8403     7.0659    15.9958    11.5875     9.4273     3.8029 
   H 124    4.2475    10.0717    20.6471    16.5738    14.2215     8.7655 
   H 125    6.6264    11.0941    20.4480    16.0078    13.8813     8.2583 

              N  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   N  31    0.0000 
   C  32   24.2167     0.0000 
   C  33   16.3696    10.2758     0.0000 
   C  34   26.0377     1.8682    12.0649     0.0000 
   C  35   14.4441    11.4945     1.9313    13.3369     0.0000 
   C  36   23.6756     2.0742     8.8142     3.4311    10.2489     0.0000 
   C  37   21.9186     2.4934     9.0069     4.1634     9.9009     3.3567 
   C  38   28.2202     4.0035    13.8535     2.2251    15.2518     5.0396 
   C  39   14.1283    10.2489     6.9002    12.0104     6.0019    10.1056 
   C  40   19.6541     4.5774     6.5605     6.4283     7.3410     4.2720 
   C  41   18.2910     8.6829     2.0000    10.4001     3.8639     7.0491 
   C  42   21.6537     2.5986     7.9398     4.4635     9.0050     2.5000 
   C  43   27.9773     6.2127    12.0118     5.9020    13.8010     5.1018 
   C  44   19.9255     4.4291     7.7669     6.1590     8.3682     4.7400 
   C  45   24.0751     1.0198    10.7057     2.0616    11.7908     3.0203 
   C  46   15.7316     8.5786     6.4000    10.3519     5.9775     8.4433 
   C  47   20.0218     4.5827     5.8201     6.4377     6.9174     3.6538 
   C  48   29.8678     7.0677    14.0513     6.1905    15.8079     6.5000 
   C  49   29.8527     5.6721    15.1222     3.9778    16.6208     6.3789 
   C  50   25.9804     3.8694    10.4346     4.0028    12.0934     2.6627 
   C  51   22.1446     5.0767     6.3151     6.4979     8.0156     3.0806 
   C  52   24.1936     6.0252     8.0056     6.9118     9.8509     4.0000 
   C  53   12.7174    13.9105     4.0112    15.7535     2.4166    12.6491 
   C  54   20.1738     6.2588     4.3681     7.9261     6.0208     4.5486 
   C  55    5.6641    18.5567    11.2712    20.3746     9.3536    18.0624 
   C  56    4.0000    20.2200    12.6001    22.0445    10.6692    19.6808 
   C  57   22.0198     2.8637     7.4346     4.6308     8.7436     1.6584 
   C  58   10.5887    15.1270     5.8716    16.9930     4.0057    14.0784 
   C  59   20.3268     5.1018     5.2077     6.8618     6.6093     3.6419 
   C  60   22.3154     3.7454     7.0228     5.2806     8.5489     1.8611 
   C  61    3.9853    20.5619    13.6000    22.3509    11.6846    20.1814 
   C  62   18.0000     6.2650     5.3444     8.1216     5.8337     5.7561 
   C  63    1.9730    22.3510    14.8504    24.1606    12.9191    21.8730 
   C  64    7.5007    19.4456    10.0009    21.3127     8.2422    18.4036 
   C  65    6.0301    21.3259    12.0000    23.1940    10.2240    20.3394 
   C  66    8.4772    16.8562     7.9624    18.7238     6.0671    15.9389 
   C  67   16.2788     8.3815     3.2469    10.2489     3.4311     7.4668 
   C  68    9.8738    14.3516     7.9833    16.1658     6.2372    13.9151 
   C  69   16.0000     8.2492     4.8127    10.0975     4.6295     7.7287 
   C  70   16.1698     9.3023     1.6125    11.1437     2.1932     8.0777 
   C  71   12.2332    12.0000     6.6628    13.8091     5.2652    11.6234 
   C  72   14.5344    10.7703     2.2344    12.6289     1.0595     9.6593 
   C  73   11.8504    12.3904     6.0440    14.2293     4.4721    11.8423 
   C  74   14.1566    10.6320     3.1643    12.5000     2.0056     9.7017 
   C  75    4.3036    22.8566    13.8303    24.7217    12.0019    21.9773 
   C  76    3.2035    24.6928    15.8808    26.5515    14.0289    23.8925 
   C  77   10.1272    14.4184     6.4933    16.2788     4.5905    13.6592 
   C  78   10.5624    14.4662     5.8253    16.3341     3.8941    13.5500 
   C  79    8.3546    16.1941     8.1082    18.0510     6.1784    15.4581 
   C  80    5.0062    20.7589    11.9080    22.6226    10.0404    19.9111 
   C  81    3.5162    22.2996    13.6064    24.1579    11.7288    21.5128 
   C  82    2.5612    22.3403    14.0201    24.1868    12.1108    21.6558 
   H  83   16.9279    11.0299     1.3978    12.7533     2.8301     9.3965 
   H  84   14.5563    12.4465     2.2500    14.2579     1.3977    11.0469 
   H  85   13.0632    12.6795     3.3075    14.5364     1.3977    11.5303 
   H  86   14.5041    10.3546     8.2345    12.0243     7.3972    10.4884 
   H  87   23.8502     1.0595     9.4515     2.6215    10.7703     1.0198 
   H  88   20.5683     3.9636     6.4187     5.8203     7.5369     3.1231 
   H  89   18.7590     5.6736     5.1647     7.5417     5.9806     4.9220 
   H  90   21.6993     2.7272     8.9008     4.3933     9.7584     3.5352 
   H  91   28.5462     7.5427    12.3643     7.2988    14.2187     6.2664 
   H  92   19.0259     5.6575     8.1420     7.2815     8.4258     6.1304 
   H  93   23.6673     0.6460     9.6299     2.4907    10.8546     1.6440 
   H  94   22.7544     2.0528     9.9229     3.4593    10.8405     3.4873 
   H  95   24.5558     2.3601    11.8490     2.4907    12.8113     4.4102 
   H  96   12.5392    13.3238     3.8639    15.1813     2.0000    12.1754 
   H  97   19.5587     5.6921     4.5844     7.4941     5.8942     4.3606 
   H  98   31.1849     8.4372    15.2568     7.4635    17.0468     7.8946 
   H  99   29.0613     5.7850    13.5312     4.8052    15.2108     5.4661 
   H 100   24.1998     5.0122     8.2298     5.9053    10.0000     3.0067 
   H 101   20.3343     7.4055     4.0668     8.9654     5.9296     5.5358 
   H 102   10.3626    14.0308     8.5814    15.8058     6.9621    13.7651 
   H 103    6.2445    18.1087    10.2439    19.9519     8.3131    17.4709 
   H 104    4.5099    20.0303    11.8600    21.8773     9.9355    19.3536 
   H 105   21.3283     5.0828     5.6992     6.6722     7.3130     3.2588 
   H 106    6.1014    18.3689    11.7781    20.1528     9.9009    18.0241 
   H 107    1.5649    22.8271    14.8188    24.6597    12.8959    22.2293 
   H 108    1.2254    23.6826    16.2450    25.4833    14.3137    23.2371 
   H 109    3.0404    21.9538    15.0125    23.7333    13.0924    21.6014 
   H 110    4.8127    25.2030    16.0000    27.0696    14.2172    24.2835 
   H 111    8.1454    16.4808     8.2686    18.3395     6.3372    15.7230 
   H 112   15.3505     8.9028     6.0214    10.6991     5.5065     8.6615 
   H 113    1.6378    24.5600    17.2325    26.3508    15.3013    24.1514 
   H 114   10.5605    13.7382     6.6137    15.5849     4.8170    13.1160 
   H 115    3.5335    22.0844    13.4371    23.9417    11.5535    21.3082 
   H 116    9.6608    14.6132     7.4068    16.4551     5.5597    14.0148 
   H 117    4.5623    25.3891    16.2557    27.2545    14.4595    24.4936 
   H 118    3.1164    25.9299    17.2449    27.7834    15.3818    25.1761 
   H 119    1.9021    24.0576    15.6224    25.9049    13.7278    23.3597 
   H 120   10.2857    15.4828     6.2116    17.3491     4.3559    14.4376 
   H 121    4.4944    20.1556    11.8888    22.0055     9.9686    19.4564 
   H 122    2.1677    23.7057    15.2194    25.5555    13.3277    22.9904 
   H 123    2.2746    21.9657    14.1462    23.7925    12.2169    21.4046 
   H 124    4.2991    26.9287    18.0400    28.7875    16.2077    26.1199 
   H 125    2.1869    26.3547    18.5440    28.1678    16.6208    25.8436 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    6.3849     0.0000 
   C  39    7.8518    14.2244     0.0000 
   C  40    2.5725     8.5760     5.8457     0.0000 
   C  41    7.7669    12.0715     7.6297     5.5714     0.0000 
   C  42    1.3482     6.5838     7.7957     2.0000     6.5605     0.0000 
   C  43    8.3451     5.3617    14.9783     9.2616    10.0142     7.6012 
   C  44    2.0000     8.3766     5.8524     1.3482     6.8938     2.2400 
   C  45    2.1565     4.2819    10.0000     4.6014     9.2311     2.7879 
   C  46    6.2014    12.5613     1.6771     4.1761     6.7052     6.1188 
   C  47    3.2455     8.4404     6.6353     1.3785     4.5248     2.1214 
   C  48    9.4490     4.8868    16.5883    10.7703    12.0599     8.9443 
   C  49    8.1103     1.7796    15.9208    10.2000    13.2620     8.2000 
   C  50    5.8972     4.3551    12.6757     6.8877     8.4900     5.1614 
   C  51    5.3333     7.8804     9.5850     4.5651     4.3681     4.0050 
   C  52    7.0664     7.6636    11.9215     6.8007     6.0075     5.8523 
   C  53   12.2774    17.6616     7.3839     9.7082     6.0075    11.4127 
   C  54    5.6960     9.5656     8.0295     4.0050     2.5060     4.3863 
   C  55   16.2548    22.5599     8.4837    14.0000    13.0782    16.0000 
   C  56   17.9340    24.2235    10.1789    15.6551    14.4694    17.6545 
   C  57    2.6708     6.5146     8.4869     2.7019     5.8201     1.3785 
   C  58   13.2504    19.0065     7.1202    10.6961     7.8534    12.5542 
   C  59    4.3270     8.6667     7.4700     2.7228     3.5945     3.0354 
   C  60    4.0153     6.8638     9.1979     3.6897     5.2077     2.7228 
   C  61   18.2005    24.5558    10.3543    16.0449    15.3935    18.0400 
   C  62    4.2222    10.2556     4.4283     1.6978     4.8127     3.6719 
   C  63   20.0274    26.3528    12.2105    17.8023    16.7252    19.8021 
   C  64   17.5181    23.3346    10.7896    14.9815    12.0007    16.8655 
   C  65   19.3371    25.2412    12.3293    16.8238    14.0000    18.7361 
   C  66   14.8438    20.7925     7.9895    12.3369     9.9298    14.2618 
   C  67    6.5600    12.2927     4.1340     3.9878     3.5132     5.8054 
   C  68   12.0456    18.3540     4.3240     9.8042     9.5359    11.8035 
   C  69    6.1014    12.2465     2.7586     3.6719     5.0757     5.6641 
   C  70    7.7677    13.0663     5.4252     5.2345     2.4083     6.8264 
   C  71    9.6859    16.0009     2.0591     7.4668     7.8862     9.4632 
   C  72    9.0489    14.6069     5.0040     6.4771     3.8461     8.2312 
   C  73   10.1667    16.3916     2.9364     7.8160     7.4653     9.8127 
   C  74    8.7359    14.5488     4.0000     6.1784     4.5401     8.0481 
   C  75   20.7743    26.8114    13.4572    18.3087    15.8264    20.2585 
   C  76   22.5463    28.6693    15.0410    20.1246    17.8718    22.0952 
   C  77   12.3099    18.3943     5.3151     9.8551     8.2923    11.8204 
   C  78   12.4803    18.3987     5.9997     9.9589     7.7288    11.8735 
   C  79   14.0511    20.1770     6.7742    11.6234     9.9771    13.5979 
   C  80   18.6638    24.7210    11.3592    16.2049    13.8924    18.1604 
   C  81   20.1534    26.2776    12.6806    17.7308    15.5863    19.7023 
   C  82   20.1279    26.3354    12.5000    17.7630    15.9738    19.7515 
   H  83   10.0001    14.4090     8.2818     7.6589     2.3532     8.8455 
   H  84   11.0187    16.0838     7.3695     8.4920     4.2043    10.0363 
   H  85   10.9474    16.5007     6.0039     8.3749     5.2608    10.1428 
   H  86    7.8802    14.2493     1.3977     6.2357     8.8263     8.0612 
   H  87    2.7131     4.5037    10.0510     4.2297     7.7801     2.2561 
   H  88    2.7226     7.8357     7.0407     1.3978     5.0566     1.5242 
   H  89    3.9229     9.6106     5.3967     1.3978     4.2761     3.0928 
   H  90    0.2343     6.6158     7.6254     2.4192     7.7023     1.3977 
   H  91    9.5802     6.6933    15.8818    10.2851    10.3696     8.7427 
   H  92    3.1649     9.5059     4.8990     2.4342     7.5865     3.6316 
   H  93    2.1666     4.5690     9.7557     4.0136     8.0430     2.0161 
   H  94    0.9414     5.6783     8.6506     3.5137     8.6306     2.0904 
   H  95    2.9178     4.4385    10.4275     5.4903    10.4710     3.9227 
   H  96   11.5770    17.1469     6.3736     9.0050     5.8421    10.7838 
   H  97    4.6258     9.3594     6.8133     2.6200     3.1437     3.4251 
   H  98   10.8366     5.9461    17.9749    12.1632    13.2584    10.3420 
   H  99    8.2184     3.5327    15.5643     9.7203    11.5689     7.8249 
   H 100    6.1666     6.7541    11.5335     6.1555     6.2394     5.0090 
   H 101    7.0558    10.4276     8.9507     5.3913     2.0711     5.7286 
   H 102   11.6504    18.0161     3.8007     9.5574     9.9720    11.5388 
   H 103   15.8883    22.1068     8.3036    13.5316    12.1168    15.5237 
   H 104   17.8233    24.0252    10.2367    15.4530    13.7864    17.4414 
   H 105    4.9176     8.2475     8.6974     3.8121     3.8326     3.5694 
   H 106   16.0000    22.3599     8.1517    13.8643    13.4879    15.8562 
   H 107   20.5628    26.8294    12.8299    18.2547    16.7480    20.2517 
   H 108   21.3408    27.6817    13.5048    19.1449    18.1226    21.1436 
   H 109   19.5774    25.9427    11.7259    17.4504    16.8189    19.4427 
   H 110   23.1414    29.1465    15.8371    20.6649    18.0000    22.6062 
   H 111   14.3503    20.4598     7.1006    11.9131    10.1586    13.8835 
   H 112    6.5682    12.8982     1.4734     4.4225     6.4535     6.3991 
   H 113   22.2004    28.5550    14.3531    20.0360    19.1039    22.0327 
   H 114   11.5440    17.7346     4.2640     9.1608     8.2563    11.1511 
   H 115   19.9319    26.0645    12.4468    17.5141    15.4135    19.4876 
   H 116   12.3951    18.6125     4.9476    10.0367     9.1028    12.0306 
   H 117   23.3084    29.3405    15.9531    20.8428    18.2554    22.7912 
   H 118   23.7486    29.9162    16.1549    21.3553    19.2321    23.3353 
   H 119   21.8472    28.0517    14.2081    19.4803    17.5911    21.4679 
   H 120   13.5983    19.3646     7.3832    11.0462     8.1974    12.9086 
   H 121   17.9620    24.1477    10.4062    15.5789    13.8254    17.5642 
   H 122   21.5073    27.6973    13.8961    19.1290    17.1904    21.1140 
   H 123   19.6847    25.9691    11.9280    17.3981    16.0519    19.3969 
   H 124   24.7807    30.9044    17.2503    22.3607    20.0360    24.3311 
   H 125   24.0370    30.3573    16.2195    21.8000    20.4714    23.8000 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    9.8407     0.0000 
   C  45    7.1659     4.1533     0.0000 
   C  46   13.3573     4.2021     8.3554     0.0000 
   C  47    8.3447     2.6708     4.9018     5.0339     0.0000 
   C  48    2.1082    11.1572     7.8850    14.9345    10.0117     0.0000 
   C  49    5.1593    10.0885     6.0392    14.2506     9.9398     4.0050 
   C  50    2.4531     7.4012     4.8654    11.0309     6.0828     3.9294 
   C  51    5.8382     5.6960     5.9053     8.0920     3.2456     7.8000 
   C  52    4.0859     7.8188     7.0087    10.4350     5.5393     6.1847 
   C  53   16.0217    10.6740    14.1959     7.8032     9.3319    18.0624 
   C  54    7.8284     5.3333     6.8900     6.6843     2.6709     9.8000 
   C  55   22.4895    14.2625    18.4112    10.0717    14.4118    24.3311 
   C  56   24.0318    15.9445    20.0900    11.7594    16.0272    25.9014 
   C  57    6.5600     3.4254     3.4681     6.8367     2.0000     8.1015 
   C  58   17.8041    11.4705    15.2871     7.9833    10.5707    19.8021 
   C  59    7.7138     4.0153     5.6393     5.9711     1.3483     9.5436 
   C  60    5.8054     4.6392     4.5389     7.6062     2.5725     7.5684 
   C  61   24.7066    16.2005    20.3522    12.0000    16.5451    26.5149 
   C  62   10.5512     2.5351     6.2936     2.8430     2.2070    12.1935 
   C  63   26.2710    18.0305    22.1833    13.8303    18.2221    28.1284 
   C  64   22.0101    15.6871    19.5810    11.9450    14.8971    24.0370 
   C  65   24.0059    17.4678    21.4246    13.6000    16.8010    26.0277 
   C  66   19.8287    12.9745    16.9361     9.1586    12.3596    21.8037 
   C  67   11.7564     4.9430     8.5493     3.2469     3.8580    13.5979 
   C  68   18.4761    10.0547    14.2020     5.8716    10.2783    20.2585 
   C  69   12.4067     4.2222     8.2225     1.6378     4.1074    14.1167 
   C  70   11.8481     6.3512     9.6142     4.8042     4.7287    13.8058 
   C  71   16.2910     7.6953    11.8423     3.5203     8.0126    18.0209 
   C  72   13.5005     7.4353    11.0018     4.9186     6.1915    15.4581 
   C  73   16.3402     8.2074    12.3135     4.1629     8.1925    18.1408 
   C  74   13.8209     6.9940    10.7703     4.0512     6.1124    15.7217 
   C  75   25.8028    18.8566    22.8932    14.8504    18.3886    27.8015 
   C  76   27.8205    20.5995    24.6826    16.5130    20.2771    29.8027 
   C  77   17.8503    10.3987    14.4309     6.4933    10.0222    19.7515 
   C  78   17.5164    10.6376    14.5601     6.9687     9.9657    19.4689 
   C  79   19.6320    12.1175    16.1830     8.1082    11.8188    21.5430 
   C  80   23.8239    16.7433    20.7854    12.7389    16.3083    25.8031 
   C  81   25.4956    18.2088    22.2889    14.1338    17.8917    27.4634 
   C  82   25.7882    18.1586    22.2767    14.0201    18.0123    27.7222 
   H  83   12.0511     8.9229    11.5546     7.7946     6.7604    14.1360 
   H  84   14.2030     9.5916    12.8210     7.3737     7.9193    16.2593 
   H  85   15.1883     9.2903    12.9123     6.3591     8.0988    17.1867 
   H  86   15.4935     5.9329     9.9721     2.2776     7.2363    16.9856 
   H  87    5.6393     4.4001     2.0056     8.3744     3.9391     6.7742 
   H  88    7.9554     2.4986     4.2917     5.4042     0.6197     9.5550 
   H  89    9.6031     2.6416     5.8466     3.8381     1.2809    11.2905 
   H  90    8.5486     1.7759     2.3775     5.9780     3.1776     9.6715 
   H  91    1.3977    10.9694     8.5143    14.2959     9.2621     2.6190 
   H  92   11.2321     1.3977     5.2263     3.3668     3.8095    12.5135 
   H  93    6.2494     3.9923     1.3977     8.0803     3.9478     7.2829 
   H  94    8.2088     2.8394     1.3977     7.0231     4.1297     9.1202 
   H  95    8.2191     4.7402     1.3977     8.8454     6.0313     8.6725 
   H  96   15.8009     9.9009    13.5507     6.8505     8.7436    17.8070 
   H  97    8.4700     3.9663     6.1445     5.3700     1.3977    10.3107 
   H  98    3.2465    12.5545     9.2288    16.3240    11.3849     1.3978 
   H  99    2.2968     9.9998     6.5556    13.8964     9.0799     1.3977 
   H 100    3.8037     7.0730     6.0019     9.9865     4.9850     5.8215 
   H 101    7.9707     6.7256     8.1160     7.7422     4.0678    10.0346 
   H 102   18.4839     9.6505    13.8002     5.4548    10.1818    20.1934 
   H 103   21.7331    13.9197    18.0373     9.7924    13.8198    23.6253 
   H 104   23.5313    15.8575    19.9706    11.7328    15.7077    25.4501 
   H 105    6.6506     5.0174     5.8040     7.2124     2.4526     8.5652 
   H 106   22.6106    14.0000    18.1508     9.8009    14.3991    24.3902 
   H 107   26.4735    18.5777    22.7178    14.4009    18.5769    28.3789 
   H 108   27.6594    19.3417    23.4950    15.1396    19.5886    29.5101 
   H 109   26.1418    17.5776    21.7256    13.3818    17.9692    27.9457 
   H 110   28.0051    21.2303    25.2550    17.2325    20.7141    30.0240 
   H 111   19.8603    12.4219    16.4792     8.4260    12.0887    21.7813 
   H 112   13.5081     4.5773     8.7246     0.5212     5.1638    15.1327 
   H 113   28.6080    20.2004    24.3518    16.0000    20.5071    30.4473 
   H 114   17.4956     9.5937    13.6861     5.5590     9.4624    19.3410 
   H 115   25.3105    17.9849    22.0688    13.9045    17.6841    27.2739 
   H 116   18.3987    10.4325    14.5423     6.3428    10.3609    20.2454 
   H 117   28.2545    21.3885    25.4277    17.3681    20.9135    30.2674 
   H 118   29.1618    21.7878    25.8926    17.6653    21.5486    31.1339 
   H 119   27.4508    19.8775    23.9959    15.7358    19.7193    29.3972 
   H 120   18.1560    11.8110    15.6390     8.2870    10.9282    20.1564 
   H 121   23.6011    16.0010    20.1070    11.8888    15.8141    25.5285 
   H 122   27.0607    19.5418    23.6540    15.4109    19.3531    29.0114 
   H 123   25.7062    17.6957    21.8406    13.5109    17.7508    27.5937 
   H 124   30.0074    22.8316    26.9179    18.7361    22.5085    32.0000 
   H 125   30.1632    22.0404    26.1930    17.8404    22.1901    32.0506 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    5.0000     0.0000 
   C  51    8.9443     4.1231     0.0000 
   C  52    8.2879     3.3302     2.3431     0.0000 
   C  53   19.0129    14.4184    10.3097    12.0000     0.0000 
   C  54   10.7703     6.0828     2.0000     4.0853     8.3361     0.0000 
   C  55   24.2000    20.4216    16.6865    18.8215     8.1394    14.7526 
   C  56   25.8531    22.0041    18.2094    20.3010     9.1942    16.2537 
   C  57    7.9624     4.1953     2.6709     4.4815    11.1572     3.4255 
   C  58   20.4540    16.0516    12.0034    13.8533     2.1713    10.0041 
   C  59   10.0117     5.6598     2.1214     4.4643     9.0072     1.3785 
   C  60    8.1015     3.6652     1.3785     3.1828    10.9238     2.7019 
   C  61   26.2275    22.5938    18.9283    21.0924    10.4350    17.0141 
   C  62   11.8567     8.2694     5.2709     7.6113     8.1445     4.0475 
   C  63   28.0015    24.2239    20.4540    22.5547    11.3804    18.5032 
   C  64   24.7807    20.3343    16.2548    18.0008     6.0023    14.2625 
   C  65   26.7110    22.3087    18.2395    20.0022     8.0056    16.2444 
   C  66   22.2926    18.0100    14.0057    15.9138     4.2485    12.0067 
   C  67   13.7957     9.7017     5.9935     8.2312     5.7404     4.1620 
   C  68   20.0020    16.3339    12.7423    14.9638     6.0592    10.8797 
   C  69   13.8558    10.1874     6.8690     9.1942     6.7032     5.2709 
   C  70   14.4554    10.0180     6.0133     8.0281     4.6098     4.0200 
   C  71   17.6571    14.0916    10.6477    12.9268     6.0252     8.8754 
   C  72   16.0366    11.6607     7.6663     9.6593     3.2408     5.6721 
   C  73   18.0069    14.2215    10.5948    12.8156     5.0040     8.7321 
   C  74   16.0459    11.8605     7.9920    10.1056     3.8108     6.0392 
   C  75   28.3261    24.0344    20.0020    21.8338     9.8749    18.0023 
   C  76   30.2152    26.0069    22.0036    23.8757    11.9520    20.0040 
   C  77   19.9505    15.8815    12.0176    14.0916     3.8694    10.0510 
   C  78   19.8998    15.6507    11.6815    13.6550     2.7674     9.6880 
   C  79   21.7422    17.6783    13.7957    15.8415     4.9145    11.8204 
   C  80   26.2480    22.0082    18.0044    19.8910     8.0281    16.0050 
   C  81   27.8280    23.6504    19.6687    21.5791     9.7395    17.6708 
   C  82   27.9217    23.8710    19.9505    21.9311    10.2651    17.9617 
   H  83   15.5620    10.7166     6.6249     7.9714     4.2473     4.8483 
   H  84   17.3690    12.6784     8.5563    10.1595     1.8799     6.6179 
   H  85   17.9090    13.4474     9.3889    11.2477     1.4474     7.3903 
   H  86   15.9883    13.1218    10.3522    12.6942     8.7496     8.9594 
   H  87    6.0208     3.2016     4.0311     5.0040    13.1848     5.3151 
   H  88    9.3530     5.6357     3.2088     5.4083     9.9515     3.0210 
   H  89   11.1541     7.3612     4.2697     6.6098     8.3678     3.1335 
   H  90    8.3432     6.0985     5.4022     7.1887    12.1272     5.6818 
   H  91    6.3048     3.7022     6.4618     4.3683    16.3453     8.3847 
   H  92   11.2519     8.7887     6.9787     9.1613    10.5997     6.3749 
   H  93    6.1907     3.8310     4.5224     5.6440    13.2710     5.6300 
   H  94    7.4370     5.8047     5.8927     7.4076    13.2185     6.4730 
   H  95    6.2071     6.0478     7.2938     8.3844    15.1932     8.1949 
   H  96   18.5540    14.0801    10.0125    11.8423     1.0198     8.0156 
   H  97   10.7389     6.4285     2.7874     5.1114     8.3022     1.4502 
   H  98    4.7496     5.3039     9.0684     7.2980    19.2658    11.0644 
   H  99    2.9203     3.1211     7.2169     5.9681    17.5255     9.1945 
   H 100    7.5000     2.5000     2.0616     1.0198    12.2409     4.0311 
   H 101   11.4819     6.5869     2.5504     3.9392     8.0630     1.3977 
   H 102   19.7019    16.2645    12.8527    15.1297     7.0787    11.0721 
   H 103   23.7050    19.7436    15.9018    17.9691     6.9003    13.9351 
   H 104   25.6127    21.5871    17.6935    19.7088     8.2459    15.7115 
   H 105    9.4358     4.7812     0.8888     3.2262     9.6518     1.3347 
   H 106   24.0370    20.4641    16.8655    19.0666     8.9629    14.9815 
   H 107   28.4439    24.5027    20.6372    22.6666    11.1527    18.6600 
   H 108   29.3403    25.6020    21.8456    23.9509    12.7469    19.8973 
   H 109   27.6227    24.0232    20.3654    22.5291    11.7709    18.4512 
   H 110   30.6444    26.2922    22.2324    24.0019    12.0037    20.2356 
   H 111   22.0179    17.9248    14.0225    16.0490     4.9597    12.0417 
   H 112   14.5700    11.2149     8.1251    10.4648     7.2921     6.6203 
   H 113   30.2238    26.5345    22.8009    24.9177    13.7437    20.8586 
   H 114   19.3321    15.4369    11.6984    13.8584     4.6369     9.7789 
   H 115   27.6187    23.4555    19.4813    21.4022     9.5876    17.4842 
   H 116   20.2182    16.3411    12.5983    14.7498     5.0553    10.6732 
   H 117   30.8485    26.5230    22.4722    24.2602    12.2669    20.4741 
   H 118   31.4799    27.3226    23.3378    25.2322    13.3315    21.3393 
   H 119   29.6344    25.5569    21.6154    23.5680    11.7953    19.6224 
   H 120   20.8131    16.4090    12.3583    14.1999     2.4408    10.3592 
   H 121   25.7279    21.6731    17.7630    19.7624     8.2312    15.7773 
   H 122   29.2738    25.1762    21.2265    23.1709    11.3842    19.2323 
   H 123   27.5939    23.7058    19.8751    21.9349    10.5762    17.9073 
   H 124   32.4475    28.2177    24.2000    26.0432    14.0801    22.2000 
   H 125   32.0000    28.1603    24.3311    26.3797    14.8556    22.3607 

              C  55      C  56      C  57      C  58      C  59      C  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    1.6978     0.0000 
   C  57   16.4043    18.0242     0.0000 
   C  58    6.0006     7.0229    12.5036     0.0000 
   C  59   14.7924    16.3578     2.2401    10.4759     0.0000 
   C  60   16.7635    18.3406     1.3483    12.4557     2.0000     0.0000 
   C  61    2.3324     1.6378    18.5240     8.2785    16.9957    18.9487 
   C  62   12.3565    14.0000     4.1074     9.0289     3.1588     4.7726 
   C  63    3.8107     2.2567    20.2149     9.2140    18.5860    20.5631 
   C  64    5.3333     5.2019    16.8322     4.3287    14.7923    16.7634 
   C  65    5.5714     4.8127    18.7530     6.2671    16.7428    18.7222 
   C  66    4.2190     5.0062    14.3304     2.1143    12.3852    14.3803 
   C  67   10.7379    12.3045     5.8382     6.7488     4.0552     6.0369 
   C  68    4.2097     5.8900    12.2574     4.5714    10.7629    12.6980 
   C  69   10.3577    12.0000     6.0722     7.2747     4.7726     6.6014 
   C  70   10.8167    12.2745     6.5544     6.0391     4.4490     6.4182 
   C  71    6.5691     8.2492     9.9700     5.3315     8.6040    10.4894 
   C  72    9.2386    10.6607     8.0953     4.4204     6.0576     8.0433 
   C  73    6.2201     7.8506    10.1841     4.2815     8.6265    10.5744 
   C  74    8.7162    10.2181     8.0846     4.5179     6.2022     8.2017 
   C  75    5.7278     4.4409    20.3651     8.0000    18.4213    20.4143 
   C  76    6.8264     5.2405    22.2657    10.0235    20.3714    22.3695 
   C  77    4.7877     6.2097    12.0185     2.2906    10.2218    12.2182 
   C  78    5.5299     6.7796    11.9380     1.1952    10.0113    12.0094 
   C  79    3.2408     4.4944    13.8161     2.8190    12.0185    14.0159 
   C  80    4.0249     3.2035    18.2910     6.0391    16.3766    18.3737 
   C  81    4.6669     3.2808    19.8825     7.7349    18.0063    20.0057 
   C  82    4.1620     2.5612    20.0111     8.1760    18.2122    20.2110 
   H  83   12.0653    13.2861     8.1662     6.3392     5.9321     7.5481 
   H  84    9.7887    10.9505     9.6296     3.9689     7.4218     9.2681 
   H  85    8.0615     9.3230     9.9863     2.6161     7.9055     9.8708 
   H  86    8.9554    10.6472     8.9365     8.3547     8.2341     9.8029 
   H  87   18.2069    19.8503     2.0290    14.5028     4.2447     2.7234 
   H  88   14.9455    16.5709     1.4675    11.1821     1.6431     2.2955 
   H  89   13.1405    14.7622     3.2638     9.4614     2.1610     3.8055 
   H  90   16.0357    17.7161     2.7565    13.0745     4.3067     4.1047 
   H  91   23.1347    24.6372     7.6051    18.2199     8.4795     6.6899 
   H  92   13.3823    15.0768     4.8141    11.1357     5.1448     5.9943 
   H  93   18.0116    19.6685     2.2229    14.5040     4.4585     3.1677 
   H  94   17.0932    18.7780     3.2370    14.1844     5.1259     4.5275 
   H  95   18.9060    20.5980     4.7980    16.1535     6.9016     5.9225 
   H  96    7.6609     8.8562    10.6325     2.0114     8.5489    10.5111 
   H  97   14.0284    15.5909     2.8671     9.7285     0.7687     2.7673 
   H  98   25.6679    27.2273     9.4885    21.0492    10.8755     8.9158 
   H  99   23.4790    25.0769     7.1127    19.1725     8.7643     6.7645 
   H 100   18.7481    20.2690     3.6675    14.0016     4.0845     2.4665 
   H 101   15.0602    16.4859     4.6581     9.9240     2.7675     3.6892 
   H 102    4.7690     6.4640    12.1189     5.7250    10.8061    12.6796 
   H 103    1.3977     2.3562    15.8198     4.7352    14.0868    16.0785 
   H 104    2.2237     1.3978    17.7071     6.0970    15.9273    17.9245 
   H 105   15.8453    17.3814     2.3714    11.2735     1.2431     1.3978 
   H 106    1.3482     2.5351    16.3687     6.8973    14.8971    16.8322 
   H 107    4.3523     2.6545    20.5767     9.0261    18.8445    20.8378 
   H 108    5.1806     3.6545    21.5787    10.5850    19.9693    21.9431 
   H 109    3.7428     2.6545    19.9448     9.6037    18.4301    20.3807 
   H 110    7.9398     6.4778    22.6820    10.2409    20.7056    22.6919 
   H 111    3.1812     4.3364    14.0842     2.8223    12.2659    14.2647 
   H 112    9.6866    11.3673     7.0324     7.4640     6.0068     7.7247 
   H 113    6.1188     4.6349    22.4931    11.5816    20.9106    22.8791 
   H 114    4.9941     6.5708    11.4613     3.3610     9.7997    11.7754 
   H 115    4.4259     3.0544    19.6761     7.5658    17.8086    19.8083 
   H 116    4.0908     5.6685    12.3592     3.4344    10.7041    12.6798 
   H 117    7.9581     6.4530    22.8864    10.4727    20.9252    22.9146 
   H 118    7.7864     6.1229    23.5421    11.3793    21.6775    23.6771 
   H 119    5.8117     4.1463    21.7172     9.7556    19.9005    21.9002 
   H 120    5.8075     6.7692    12.8623     0.3592    10.8350    12.8144 
   H 121    2.4703     1.6125    17.8125     6.0948    16.0139    18.0123 
   H 122    5.5451     3.9067    21.3501     9.3507    19.5215    21.5214 
   H 123    3.4444     1.7516    19.7494     8.4228    18.0524    20.0408 
   H 124    8.9443     7.2995    24.4956    12.2033    22.5894    24.5862 
   H 125    7.8000     6.1630    24.1868    12.7423    22.5085    24.4956 

              C  61      C  62      C  63      C  64      C  65      C  66
              ------------------------------------------------------------------
   C  61    0.0000 
   C  62   14.4389     0.0000 
   C  63    2.0189    16.1646     0.0000 
   C  64    6.8326    13.2989     6.7833     0.0000 
   C  65    6.4000    15.1315     5.7735     2.0044     0.0000 
   C  66    6.3781    10.6425     7.1483     2.8008     4.4944     0.0000 
   C  67   12.9515     2.4083    14.5309    11.0641    12.9515     8.5019 
   C  68    6.2671     8.1788     8.0000     7.0152     8.2785     4.3702 
   C  69   12.4532     2.0000    14.1666    11.4656    13.2500     8.7557 
   C  70   13.1103     3.8552    14.5292    10.3462    12.3045     8.0000 
   C  71    8.5786     5.8694    10.3522     8.7710    10.2758     5.9777 
   C  72   11.5496     4.9041    12.9172     8.7443    10.6861     6.3508 
   C  73    8.3744     6.1508    10.0308     7.8613     9.4515     5.0606 
   C  74   10.9915     4.5177    12.4653     8.8176    10.6964     6.2476 
   C  75    5.7735    16.6109     4.5714     3.9418     2.0189     6.0391 
   C  76    6.1221    18.4299     4.3702     6.0535     4.1231     8.0000 
   C  77    7.1107     8.1584     8.4645     5.4803     7.1107     2.6800 
   C  78    7.8590     8.2682     9.0265     5.0498     6.8654     2.3940 
   C  79    5.5626     9.9298     6.7488     4.1968     5.5626     1.6378 
   C  80    4.8042    14.5073     4.3702     2.4989     1.6125     4.0000 
   C  81    4.5786    16.0363     3.4464     4.0866     2.5168     5.6685 
   C  82    3.6003    16.0798     2.2906     4.9430     3.6003     6.0649 
   H  83   14.3962     6.5885    15.5129    10.1823    12.1840     8.4520 
   H  84   12.1116     7.0716    13.1650     7.8637     9.8682     6.0792 
   H  85   10.3934     6.7728    11.5659     6.8932     8.8614     4.6695 
   H  86   10.6113     5.0843    12.5492    11.8106    13.2370     9.0294 
   H  87   20.2714     5.8509    22.0140    18.8308    20.7396    16.2975 
   H  88   17.0584     2.6421    18.7562    15.5072    17.4064    12.9584 
   H  89   15.2664     1.0015    16.9512    13.7744    15.6526    11.1876 
   H  90   17.9758     4.0459    19.8059    17.3348    19.1472    14.6532 
   H  91   25.3862    11.4612    26.8875    22.3476    24.3508    20.2822 
   H  92   15.2236     2.8198    17.1026    15.2313    16.9327    12.4655 
   H  93   20.0388     5.6871    21.8115    18.8254    20.7123    16.2482 
   H  94   19.0047     5.1556    20.8519    18.4455    20.2563    15.7621 
   H  95   20.7552     7.1263    22.6354    20.4045    22.2021    17.7078 
   H  96    9.9865     7.3914    11.0862     6.2557     8.2298     4.1000 
   H  97   16.2369     2.6349    17.8203    14.0496    15.9942    11.6254 
   H  98   27.8637    13.5732    29.4598    25.2560    27.2522    23.0694 
   H  99   25.6249    11.2194    27.2865    23.4526    25.4287    21.1293 
   H 100   20.9888     7.1437    22.5145    18.2191    20.2121    16.0253 
   H 101   17.3620     5.2765    18.7426    14.0624    16.0634    11.9967 
   H 102    6.5540     8.0115     8.4279     8.1502     9.3188     5.5506 
   H 103    3.5522    11.8534     4.6092     4.0748     4.6546     2.8477 
   H 104    3.0356    13.7697     3.1940     3.8152     3.4950     3.9975 
   H 105   18.0767     4.4013    19.6218    15.5532    17.5280    13.2481 
   H 106    2.2040    12.2730     4.1349     6.6696     6.8938     5.3233 
   H 107    3.1613    16.5873     1.3978     6.0191     4.7122     6.9137 
   H 108    3.1697    17.5169     1.3978     7.9285     6.6888     8.5049 
   H 109    1.4372    15.8542     1.3978     7.7269     6.9547     7.6358 
   H 110    7.5472    18.9674     5.9104     6.0015     4.0000     8.3546 
   H 111    5.4794    10.2179     6.5823     3.8783     5.2342     1.3978 
   H 112   11.6591     2.9569    13.4629    11.4425    13.1118     8.6604 
   H 113    4.0000    18.4196     2.3824     8.8704     7.5472     9.5016 
   H 114    7.2352     7.4803     8.7877     6.5384     8.0738     3.7458 
   H 115    4.3821    15.8203     3.3289     4.0062     2.5344     5.4886 
   H 116    6.3428     8.3625     7.8833     6.0030     7.4068     3.2808 
   H 117    7.4547    19.1451     5.7568     6.2668     4.2624     8.5561 
   H 118    6.7179    19.6650     4.7769     7.4503     5.5184     9.3332 
   H 119    4.8265    17.7960     2.9940     6.1582     4.4429     7.6617 
   H 120    8.0620     9.3763     8.9425     3.9702     5.9080     1.8098 
   H 121    3.2469    13.8924     3.2783     3.6350     3.2469     3.9853 
   H 122    4.7124    17.4423     2.9833     5.7419     4.0422     7.2607 
   H 123    2.2940    15.7384     1.0021     5.7980     4.7784     6.3285 
   H 124    7.9398    20.6660     6.0006     8.1103     6.1188    10.2078 
   H 125    5.9228    20.1540     4.0102     9.4490     7.7897    10.6283 

              C  67      C  68      C  69      C  70      C  71      C  72
              ------------------------------------------------------------------
   C  67    0.0000 
   C  68    6.7488     0.0000 
   C  69    1.6125     6.1881     0.0000 
   C  70    1.6378     7.1483     3.2035     0.0000 
   C  71    4.7170     2.3598     3.9051     5.4893     0.0000 
   C  72    2.5000     5.7666     3.5847     1.6530     4.4721     0.0000 
   C  73    4.6014     2.1488     4.1512     5.0606     1.0595     3.8108 
   C  74    2.2561     4.9983     2.9000     2.1523     3.4986     1.0198 
   C  75   14.5309     9.2140    14.6738    14.0168    11.4029    12.3750 
   C  76   16.4281    10.7284    16.4640    16.0000    13.0128    14.3503 
   C  77    6.2000     2.2906     6.2097     6.0649     3.3302     4.4598 
   C  78    6.1079     3.4464     6.4159     5.6685     4.1558     4.0159 
   C  79    8.0000     2.8190     7.9624     7.8155     4.7170     6.1847 
   C  80   12.4532     7.1483    12.5643    12.0000     9.3023    10.3505 
   C  81   14.0466     8.3832    14.0700    13.6577    10.6429    12.0053 
   C  82   14.2000     8.1760    14.0911    13.9421    10.5019    12.2919 
   H  83    4.6155     9.0657     6.1988     2.9954     7.9344     3.4622 
   H  84    4.7062     7.1395     5.9995     3.2575     6.4833     2.4552 
   H  85    4.3879     5.2834     5.2664     3.4566     4.8120     1.9116 
   H  86    5.3138     5.0073     3.7884     6.7172     3.0708     6.3925 
   H  87    7.7957    14.0220     7.8506     8.5796    11.6928    10.1056 
   H  88    4.4572    10.7922     4.6056     5.3477     8.5025     6.8087 
   H  89    2.7126     8.9993     2.8269     3.8483     6.7320     5.1571 
   H  90    6.4008    11.8271     5.9049     7.6369     9.4673     8.8945 
   H  91   12.4546    19.2028    13.2403    12.3764    17.0815    14.0159 
   H  92    5.0372     9.2059     3.9100     6.6060     6.8725     7.4190 
   H  93    7.7629    13.8117     7.6803     8.6619    11.4665    10.1385 
   H  94    7.5009    12.8879     7.0111     8.7029    10.5295     9.9903 
   H  95    9.4776    14.7152     8.9521    10.6650    12.3655    11.9665 
   H  96    5.0172     5.1868     5.8337     4.1000     5.0122     2.5539 
   H  97    3.2905    10.0115     4.0836     3.7173     7.8739     5.3083 
   H  98   14.9303    21.6134    15.4860    15.0817    19.3881    16.7347 
   H  99   12.7875    19.3582    13.1806    13.1390    17.0819    14.7809 
   H 100    8.0481    14.7954     8.8562     8.0505    12.6776     9.7017 
   H 101    4.8821    11.3793     6.2201     4.2573     9.5466     5.8276 
   H 102    6.9105     1.1953     6.0814     7.5637     2.2051     6.3475 
   H 103   10.0446     3.9949     9.8602     9.9410     6.2811     8.3178 
   H 104   11.9041     5.9186    11.7812    11.6965     8.2202    10.0526 
   H 105    5.1302    11.8763     5.9802     5.2484     9.7665     6.8980 
   H 106   10.8735     4.1349    10.2969    11.1507     6.4044     9.6480 
   H 107   14.8055     8.5293    14.5890    14.6491    10.8850    13.0083 
   H 108   15.9142     9.3414    15.5215    15.9261    11.6836    14.3149 
   H 109   14.3875     7.6915    13.8728    14.5434     9.9880    12.9769 
   H 110   16.8565    11.5816    17.0400    16.2788    13.7838    14.6490 
   H 111    8.2598     3.1373     8.2570     8.0293     5.0440     6.3897 
   H 112    2.9512     5.4779     1.3978     4.4452     3.1182     4.4502 
   H 113   16.8565    10.2409    16.4281    16.8962    12.5695    15.2903 
   H 114    5.7446     1.4582     5.4890     5.9105     2.2326     4.4311 
   H 115   13.8416     8.1468    13.8514    13.4689    10.4109    11.8162 
   H 116    6.6490     1.1602     6.3664     6.7796     2.8886     5.2619 
   H 117   17.0555    11.6788    17.2081    16.5063    13.9041    14.8715 
   H 118   17.7094    11.8310    17.6868    17.3281    14.1502    15.6762 
   H 119   15.8991     9.8849    15.8086    15.6028    12.2167    13.9503 
   H 120    7.1036     4.6499     7.6093     6.3975     5.5532     4.7796 
   H 121   12.0000     6.0948    11.9080    11.7594     8.3815    10.1119 
   H 122   15.5272     9.5722    15.4581    15.2133    11.8942    13.5605 
   H 123   14.0042     7.6415    13.7387    13.9082    10.0005    12.2776 
   H 124   18.6575    12.9309    18.6998    18.2044    15.2300    16.5576 
   H 125   18.4587    12.0034    18.1544    18.3565    14.3587    16.7204 

              C  73      C  74      C  75      C  76      C  77      C  78
              ------------------------------------------------------------------
   C  73    0.0000 
   C  74    2.9364     0.0000 
   C  75   10.6926    12.2805     0.0000 
   C  76   12.3940    14.1927     2.1143     0.0000 
   C  77    2.3817     4.0311     8.4645    10.2753     0.0000 
   C  78    3.1157     3.8540     8.4278    10.3601     1.1603     0.0000 
   C  79    3.9462     5.8215     6.7488     8.5019     1.8000     2.3035 
   C  80    8.5796    10.2094     2.1143     4.0000     6.3547     6.3664 
   C  81   10.0054    11.8175     1.1952     2.3940     7.8833     8.0000 
   C  82    9.9636    12.0104     2.2906     2.6800     8.0000     8.2793 
   H  83    7.2372     4.4538    14.0943    16.1833     7.3629     6.5388 
   H  84    5.5999     3.3899    11.7515    13.8312     5.2025     4.2671 
   H  85    3.8541     2.3685    10.6160    12.6357     3.3753     2.5464 
   H  86    4.0846     5.3936    14.2200    15.6824     6.3994     7.1994 
   H  87   12.0000    10.0510    22.3233    24.1994    13.9310    13.9035 
   H  88    8.7258     6.7132    18.9832    20.8624    10.5991    10.5644 
   H  89    6.9204     4.9587    17.2009    19.0661     8.7967     8.7956 
   H  90    9.9572     8.5631    20.5752    22.3408    12.1110    12.2939 
   H  91   17.0559    14.4238    26.1946    28.2411    18.4314    18.0186 
   H  92    7.5222     6.8079    18.2141    19.8781     9.8224    10.2032 
   H  93   11.8285    10.0163    22.2563    24.1036    13.8282    13.8565 
   H  94   11.0445     9.6719    21.6772    23.4339    13.2140    13.4042 
   H  95   12.9320    11.6440    23.5957    25.3257    15.1389    15.3590 
   H  96    4.0000     2.9364    10.0023    12.0337     3.1101     2.1364 
   H  97    7.8716     5.4344    17.6629    19.6083     9.4531     9.2486 
   H  98   19.4895    17.0304    29.0484    31.0635    21.0615    20.7499 
   H  99   17.2650    14.9662    27.1551    29.1250    18.9796    18.7670 
   H 100   12.6491    10.0510    22.0010    24.0169    14.0738    13.7173 
   H 101    9.2594     6.4022    17.8965    19.9429    10.2872     9.7743 
   H 102    2.5381     5.4657    10.1181    11.5069     3.4344     4.5715 
   H 103    5.7249     7.9123     5.2637     6.7375     3.8845     4.4249 
   H 104    7.6571     9.7296     3.5135     4.8116     5.7066     6.0604 
   H 105    9.7305     7.1717    19.2629    21.2480    11.2024    10.9046 
   H 106    6.2738     9.0065     6.8973     7.7677     5.3229     6.2417 
   H 107   10.4390    12.6585     3.2674     3.0007     8.6276     9.0218 
   H 108   11.3962    13.8587     5.1705     4.3619     9.8615    10.4203 
   H 109    9.8066    12.4272     5.9184     5.7533     8.5303     9.2450 
   H 110   13.0740    14.6018     2.3824     1.6125    10.8334    10.7487 
   H 111    4.2631     6.0644     6.4382     8.2121     2.0674     2.4442 
   H 112    3.6933     3.5584    14.3859    16.0700     6.0018     6.4555 
   H 113   12.3179    14.8193     5.9104     4.8042    10.8334    11.4089 
   H 114    1.3977     3.7690     9.2948    11.0058     1.1408     2.1732 
   H 115    9.7800    11.6162     1.3977     2.6147     7.6708     7.8068 
   H 116    2.2288     4.6499     8.5203    10.1766     1.1953     2.3510 
   H 117   13.2152    14.8028     2.5345     1.3977    10.9986    10.9488 
   H 118   13.5826    15.4857     3.5120     1.3977    11.5294    11.6722 
   H 119   11.6828    13.6985     2.5345     1.3977     9.7007     9.9344 
   H 120    4.5129     4.8688     7.6470     9.6759     2.4041     1.3977 
   H 121    7.7957     9.8127     3.2783     4.6349     5.8000     6.1079 
   H 122   11.3408    13.3205     2.1700     1.4112     9.3317     9.5450 
   H 123    9.5876    11.8853     3.6817     3.8289     7.8576     8.3259 
   H 124   14.6250    16.4187     4.2097     2.2361    12.5109    12.5792 
   H 125   14.0089    16.3424     5.8624     4.1183    12.3135    12.7436 

              C  79      C  80      C  81      C  82      H  83      H  84
              ------------------------------------------------------------------
   C  79    0.0000 
   C  80    4.6349     0.0000 
   C  81    6.1079     1.7121     0.0000 
   C  82    6.2000     2.4459     1.1603     0.0000 
   H  83    8.8412    12.2747    13.9864    14.5009     0.0000 
   H  84    6.5494     9.9060    11.6170    12.1249     2.3761     0.0000 
   H  85    4.8487     8.6448    10.3315    10.7167     4.0065     1.8594 
   H  86    7.6840    12.1546    13.3656    13.0752     9.6248     8.7670 
   H  87   15.7217    20.2388    21.8107    21.9014    10.1332    11.6550 
   H  88   12.3931    16.8991    18.4750    18.5812     7.3257     8.5320 
   H  89   10.5883    15.1109    16.6768    16.7731     6.2853     7.1040 
   H  90   13.8479    18.4639    19.9483    19.9166     9.9160    10.8915 
   H  91   20.1918    24.2582    25.9473    26.2965    12.2462    14.4913 
   H  92   11.4683    16.1016    17.5001    17.3732     9.4061     9.7388 
   H  93   15.6089    20.1617    21.7112    21.7668    10.3885    11.8013 
   H  94   14.9455    19.5652    21.0423    20.9979    10.8897    11.9512 
   H  95   16.8537    21.4821    22.9374    22.8607    12.7673    13.9065 
   H  96    4.4241     8.0505     9.7450    10.1623     4.4301     2.1307 
   H  97   11.2499    15.6147    17.2415    17.4440     5.4222     6.7639 
   H  98   22.8485    27.0660    28.7350    29.0160    15.2688    17.4424 
   H  99   20.7782    25.1268    26.7659    26.9749    13.7484    15.7686 
   H 100   15.8484    20.0202    21.6925    21.9926     8.3624    10.4413 
   H 101   12.0013    15.9631    17.6560    18.0340     4.1371     6.2328 
   H 102    3.9693     8.1000     9.2140     8.8879     9.7574     7.9924 
   H 103    2.1398     3.2790     4.3891     4.2396    10.9432     8.6205 
   H 104    3.9088     1.8884     2.5099     2.3101    12.4317    10.0654 
   H 105   12.9879    17.2481    18.9018    19.1588     6.1617     7.9492 
   H 106    4.0784     5.3233     5.7757     5.0925    12.6858    10.4930 
   H 107    6.8415     3.5217     2.2354     1.1137    15.3652    12.9930 
   H 108    8.1458     5.4479     4.2043     3.0890    16.8961    14.5432 
   H 109    6.9422     5.4500     4.7609     3.6278    15.7834    13.4806 
   H 110    9.1292     4.4944     3.2763     3.9702    16.1642    13.8620 
   H 111    0.3291     4.3239     5.8188     5.9463     8.9596     6.6442 
   H 112    7.6388    12.2728    13.6863    13.5964     7.4190     6.9041 
   H 113    9.1292     6.3781     5.0362     3.9702    17.8909    15.5391 
   H 114    2.5492     7.1819     8.6151     8.6023     7.6468     5.6828 
   H 115    5.8907     1.5749     0.2423     1.0735    13.8349    11.4630 
   H 116    1.8463     6.4159     7.7928     7.7349     8.3767     6.3046 
   H 117    9.2756     4.6454     3.3203     3.9136    16.4425    14.1305 
   H 118    9.7399     5.3415     3.6722     3.6567    17.5677    15.2114 
   H 119    7.9016     3.7851     2.0847     1.7193    16.0422    13.6690 
   H 120    2.6847     5.6964     7.3960     7.8566     6.6472     4.2724 
   H 121    4.0000     1.6378     2.3035     2.2000    12.4338    10.0631 
   H 122    7.5344     3.3697     1.6674     1.3977    15.6314    13.2587 
   H 123    6.0934     3.3697     2.5164     1.3977    14.7513    12.3891 
   H 124   10.7379     6.2129     4.6300     4.7877    18.2889    15.9545 
   H 125   10.5415     6.9971     5.3666     4.6068    19.0796    16.7053 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    7.3856     0.0000 
   H  87   12.0029    10.2991     0.0000 
   H  88    8.7168     7.5508     3.3402     0.0000 
   H  89    7.0664     6.0855     5.1343     1.8105     0.0000 
   H  90   10.7887     7.6467     2.9245     2.6819     3.7887     0.0000 
   H  91   15.6158    16.4809     6.9007     8.9330    10.4851     9.7747 
   H  92    9.1701     4.7467     5.7412     3.7730     3.3616     2.9307 
   H  93   12.0465     9.9236     0.6712     3.3299     5.0609     2.3912 
   H  94   11.8885     8.5833     2.6316     3.5742     4.8611     1.1108 
   H  95   13.8651    10.2136     3.3914     5.4459     6.8308     3.0813 
   H  96    0.6462     7.7344    12.6491     9.3614     7.7043    11.4160 
   H  97    7.1702     7.6457     4.8953     1.9132     1.6896     4.5684 
   H  98   18.4332    18.3817     8.1689    10.9377    12.6617    11.0602 
   H  99   16.5676    15.8861     5.5998     8.5800    10.3594     8.4457 
   H 100   11.3857    12.2151     4.0000     4.7595     6.1502     6.3034 
   H 101    7.3273     9.9910     6.4064     4.4097     4.4303     7.0526 
   H 102    6.1648     4.1894    13.7856    10.6531     8.9040    11.4247 
   H 103    6.9698     8.9801    17.6875    14.3791    12.5688    15.6770 
   H 104    8.5533    10.8752    19.5927    16.2746    14.4658    17.6129 
   H 105    8.6669     9.4769     4.0906     2.5220     3.4022     4.9520 
   H 106    8.6924     8.4210    18.0931    14.9015    13.1186    15.7748 
   H 107   11.5115    13.2968    22.4313    19.1323    17.3218    20.3467 
   H 108   12.9575    13.7810    23.3631    20.1176    18.3152    21.1176 
   H 109   11.7870    11.9192    21.6790    18.4783    16.6897    19.3512 
   H 110   12.8472    16.5838    24.6522    21.3130    19.5392    22.9437 
   H 111    4.9866     8.0131    15.9983    12.6664    10.8641    14.1483 
   H 112    5.8498     2.3906     8.6474     5.5793     3.9234     6.3492 
   H 113   13.9481    14.5741    24.2596    21.0297    19.2312    21.9756 
   H 114    3.8257     5.2873    13.3157    10.0142     8.2038    11.3369 
   H 115   10.1558    13.1269    21.6005    18.2659    16.4663    19.7262 
   H 116    4.4514     5.8384    14.2045    10.9095     9.0995    12.1851 
   H 117   13.0839    16.6734    24.8499    21.5099    19.7307    23.1089 
   H 118   13.9862    16.7259    25.4601    22.1281    20.3260    23.5397 
   H 119   12.3304    14.7574    23.6137    20.2907    18.4835    21.6358 
   H 120    2.9697     8.5957    14.8609    11.5392     9.8160    13.4213 
   H 121    8.5813    11.0656    19.7072    16.3844    14.5770    17.7528 
   H 122   11.9301    14.4714    23.2530    19.9269    18.1210    21.2971 
   H 123   10.8453    12.3734    21.5872    18.2996    16.4898    19.4671 
   H 124   14.8191    17.8590    26.4327    23.0951    21.3000    24.5748 
   H 125   15.2367    16.5305    26.0048    22.7325    20.9243    23.8157 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92   12.3668     0.0000 
   H  93    7.5331     5.2837     0.0000 
   H  94    9.5058     3.8367     1.9767     0.0000 
   H  95    9.5993     5.5334     2.7955     1.9767     0.0000 
   H  96   16.2086     9.7433    12.6912    12.5177    14.4943     0.0000 
   H  97    9.2091     4.9409     5.0461     5.4874     7.3453     7.8150 
   H  98    3.2245    13.9092     8.6700    10.4874     9.9540    19.0468 
   H  99    3.3847    11.3299     6.0565     7.8291     7.2924    17.1995 
   H 100    4.4084     8.4445     4.6478     6.4527     7.3722    12.0000 
   H 101    8.2987     7.7344     6.7991     7.8017     9.4561     7.9126 
   H 102   19.2848     8.6775    13.5222    12.4508    14.2109     6.1539 
   H 103   22.3137    13.1525    17.5397    16.7590    18.6267     6.5138 
   H 104   24.0683    15.0922    19.4567    18.6966    20.5668     8.0316 
   H 105    7.3275     6.2446     4.4768     5.5837     7.1582     9.2990 
   H 106   23.3272    13.0198    17.8507    16.8016    18.5516     8.3682 
   H 107   27.0239    17.7264    22.2675    21.4139    23.2436    10.9820 
   H 108   28.2819    18.3843    23.1496    22.1545    23.9171    12.4722 
   H 109   26.8234    16.5734    21.4370    20.3705    22.0990    11.3626 
   H 110   28.3489    20.5959    24.5985    24.0473    25.9701    12.2201 
   H 111   20.4045    11.7841    15.8928    15.2473    17.1596     4.5312 
   H 112   14.4084     3.8301     8.3850     7.4130     9.2648     6.3349 
   H 113   29.2430    19.2154    24.0342    23.0029    24.7445    13.4659 
   H 114   18.1530     8.9198    13.1669    12.4283    14.3234     3.7387 
   H 115   25.7705    17.2705    21.4974    20.8193    22.7120     9.5740 
   H 116   19.0507     9.7097    14.0467    13.2708    15.1510     4.2557 
   H 117   28.6114    20.7337    24.7876    24.2106    26.1270    12.4605 
   H 118   29.5992    21.0226    25.3477    24.6262    26.5000    13.3908 
   H 119   27.9358    19.0865    23.4829    22.7168    24.5779    11.7586 
   H 120   18.5657    11.4603    14.8604    14.5315    16.4994     2.3580 
   H 121   24.1247    15.2511    19.5787    18.8393    20.7162     8.0481 
   H 122   27.5390    18.7663    23.1283    22.3809    24.2489    11.3554 
   H 123   26.2835    16.8265    21.4117    20.5295    22.3489    10.3395 
   H 124   30.4043    22.0994    26.3390    25.6670    27.5555    14.2088 
   H 125   30.7329    21.1093    25.8114    24.8621    26.6425    14.7054 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98   11.6400     0.0000 
   H  99    9.5317     2.6758     0.0000 
   H 100    4.8037     7.0476     5.3942     0.0000 
   H 101    2.7939    11.2097     9.6119     4.2325     0.0000 
   H 102   10.0783    21.5657    19.2302    14.8819    11.7042     0.0000 
   H 103   13.3184    24.9406    22.8318    17.9583    14.1388     4.8545 
   H 104   15.1587    26.7522    24.6863    19.7421    15.8347     6.7107 
   H 105    1.8997     9.8607     7.9007     2.9192     2.3230    11.9715 
   H 106   14.1444    25.7471    23.4771    18.9216    15.4071     4.3510 
   H 107   18.0759    29.6885    27.5929    22.6891    18.7961     9.1170 
   H 108   19.2044    30.8443    28.6589    23.9064    20.1404     9.7083 
   H 109   17.6719    29.2961    27.0491    22.4258    18.7932     7.9275 
   H 110   19.9520    31.2514    29.4130    24.2101    20.0632    12.4596 
   H 111   11.4977    23.0815    21.0286    16.0719    12.1930     4.2779 
   H 112    5.3643    16.5168    14.1257    10.0633     7.6101     5.1398 
   H 113   20.1470    31.7861    29.5828    24.8622    21.1172    10.5525 
   H 114    9.0350    20.6749    18.5062    13.7598    10.1672     2.4498 
   H 115   17.0432    28.5486    26.5699    21.5080    17.4823     8.9735 
   H 116    9.9393    21.5792    19.4092    14.6598    11.0365     2.3509 
   H 117   20.1695    31.5009    29.6441    24.4569    20.3210    12.5317 
   H 118   20.9124    32.4026    30.4379    25.3583    21.3030    12.5369 
   H 119   19.1329    30.6835    28.6646    23.6513    19.6571    10.5680 
   H 120   10.0878    21.4015    19.5299    14.3541    10.2684     5.8220 
   H 121   15.2455    26.8258    24.7759    19.8084    15.8786     6.9105 
   H 122   18.7543    30.2948    28.2858    23.2602    19.2573    10.2833 
   H 123   17.2843    28.9119    26.7871    21.9314    18.0876     8.1988 
   H 124   21.8275    33.2523    31.3372    26.2048    22.1061    13.6738 
   H 125   21.7407    33.3695    31.2377    26.3865    22.5171    12.4324 

              H 103      H 104      H 105      H 106      H 107      H 108
              ------------------------------------------------------------------
   H 103    0.0000 
   H 104    1.9405     0.0000 
   H 105   15.0838    16.8917     0.0000 
   H 106    2.6472     3.4657    16.0036     0.0000 
   H 107    4.7614     2.9617    19.8284     5.0238     0.0000 
   H 108    6.0061     4.5187    21.0112     5.3680     1.9768     0.0000 
   H 109    4.8709     3.9420    19.5134     3.5866     2.7956     1.9768 
   H 110    7.6097     5.7793    21.5131     9.0069     4.5175     5.9738 
   H 111    1.9845     3.6710    13.2213     4.1111     6.6198     7.9765 
   H 112    9.3619    11.3021     7.2389     9.4670    14.0010    14.7846 
   H 113    6.9901     5.5137    21.9625     6.2014     2.8629     0.9968 
   H 114    4.3733     6.2925    10.8532     5.2402     9.1184    10.1697 
   H 115    4.1521     2.2680    18.7109     5.5411     2.1797     4.1564 
   H 116    3.4970     5.4284    11.7550     4.3861     8.2269     9.2653 
   H 117    7.6933     5.8300    21.7460     8.9876     4.3749     5.7432 
   H 118    7.8738     5.9334    22.5733     8.5840     3.5789     4.3404 
   H 119    5.9589     4.0276    20.8321     6.6186     1.6662     2.9959 
   H 120    4.5108     5.8058    11.6305     6.7533     8.7218    10.3067 
   H 121    2.1027     0.2541    16.9667     3.7193     2.9341     4.5718 
   H 122    5.6228     3.6843    20.4462     6.4117     1.5972     3.1729 
   H 123    3.9733     2.3317    19.0565     4.0877     0.9367     2.1987 
   H 124    8.9495     7.0136    23.4527     9.7818     4.7936     5.5150 
   H 125    8.4301     6.6856    23.5138     8.1103     3.7252     2.7612 

              H 109      H 110      H 111      H 112      H 113      H 114
              ------------------------------------------------------------------
   H 109    0.0000 
   H 110    7.3052     0.0000 
   H 111    6.8367     8.8170     0.0000 
   H 112   13.0528    16.7673     7.9541     0.0000 
   H 113    2.6577     6.4000     8.9647    15.6574     0.0000 
   H 114    8.6724    11.6763     2.8678     5.0910    11.1129     0.0000 
   H 115    4.6174     3.5184     5.6047    13.4586     5.0159     8.3913 
   H 116    7.7793    10.9023     2.1754     5.8937    10.2094     0.9045 
   H 117    7.1449     0.3759     8.9676    16.9077     6.1274    11.8178 
   H 118    6.0610     2.3400     9.4619    17.2354     4.4892    12.2066 
   H 119    4.3657     2.9943     7.6398    15.3141     3.5386    10.3201 
   H 120    9.3689     9.8833     2.6491     7.7690    11.3035     3.5134 
   H 121    4.0978     5.5626     3.7484    11.4530     5.5626     6.4224 
   H 122    4.3768     2.9286     7.2676    14.9841     3.8005     9.9717 
   H 123    2.2447     5.2667     5.8947    13.1185     3.1887     8.2886 
   H 124    7.2762     2.3324    10.4481    18.2966     5.5714    13.2387 
   H 125    4.7110     5.5027    10.3309    17.4715     2.1633    12.7327 

              H 115      H 116      H 117      H 118      H 119      H 120
              ------------------------------------------------------------------
   H 115    0.0000 
   H 116    7.5649     0.0000 
   H 117    3.5620    11.0297     0.0000 
   H 118    3.8695    11.3554     1.9767     0.0000 
   H 119    2.2119     9.4541     2.7955     1.9767     0.0000 
   H 120    7.2298     3.4971    10.1162    11.0348     9.4242     0.0000 
   H 121    2.0632     5.5685     5.6224     5.7869     3.9066     5.7949 
   H 122    1.7979     9.1122     2.7778     2.2592     0.4174     9.0179 
   H 123    2.3747     7.3904     5.1636     4.5056     2.5623     8.1356 
   H 124    4.8491    12.4047     1.9752     1.2242     3.1632    11.8519 
   H 125    5.4445    11.8311     5.1595     3.2189     3.3477    12.4328 

              H 121      H 122      H 123      H 124      H 125
              -------------------------------------------------------
   H 121    0.0000 
   H 122    3.5501     0.0000 
   H 123    2.3739     2.4209     0.0000 
   H 124    6.8485     3.3993     5.7146     0.0000 
   H 125    6.6575     3.7484     4.4576     4.0050     0.0000 



ATOMIC CHARGES
   S   1   -0.0793638811
   S   2   -0.0779312730
   S   3   -0.0780064844
   S   4   -0.0736500459
   S   5   -0.0748082364
   S   6   -0.0752813093
   O   7   -0.4580640328
   O   8   -0.3805210246
   O   9   -0.2479070322
   O  10   -0.2781617032
   O  11   -0.2684942411
   O  12   -0.2684943976
   O  13   -0.3897362351
   O  14   -0.2733357962
   O  15   -0.2684924816
   O  16   -0.2855376101
   O  17   -0.2682348077
   O  18   -0.2690583971
   N  19   -0.3509763044
   N  20   -0.3011448960
   N  21   -0.3004378148
   N  22   -0.2375259313
   N  23   -0.2405574271
   N  24   -0.2965665861
   N  25   -0.2819941282
   N  26   -0.2331649307
   N  27   -0.2385929775
   N  28   -0.2343656052
   N  29   -0.3434225880
   N  30   -0.2766066797
   N  31   -0.3243262432
   C  32    0.0096683114
   C  33    0.0749437482
   C  34   -0.0133919333
   C  35    0.0082104693
   C  36    0.0476254262
   C  37   -0.0008901323
   C  38    0.0972812093
   C  39    0.1536173280
   C  40    0.1182133332
   C  41    0.0994359044
   C  42   -0.0377562234
   C  43    0.0814221583
   C  44   -0.0546570462
   C  45   -0.0369914091
   C  46    0.3363935286
   C  47   -0.0594203785
   C  48    0.0258535019
   C  49    0.2360130375
   C  50    0.1000298626
   C  51    0.1328405314
   C  52    0.2634704086
   C  53    0.2634603811
   C  54    0.0079057568
   C  55    0.1257454356
   C  56    0.0792419144
   C  57    0.0973192001
   C  58    0.1332203823
   C  59    0.1003298410
   C  60    0.0049142914
   C  61    0.2401287226
   C  62    0.0382670756
   C  63   -0.0367216454
   C  64    0.1228064732
   C  65    0.0617194516
   C  66    0.0082156394
   C  67    0.1112971709
   C  68    0.2635954264
   C  69   -0.0009097447
   C  70    0.1411260444
   C  71    0.1331742542
   C  72    0.2073914125
   C  73    0.0081772276
   C  74    0.1076818258
   C  75   -0.0632416055
   C  76   -0.0447078637
   C  77    0.1095449730
   C  78    0.0061064935
   C  79    0.2651584749
   C  80    0.0887891451
   C  81    0.2551309935
   C  82   -0.0722647153
   H  83    0.0569944283
   H  84    0.0317401726
   H  85    0.0317401726
   H  86    0.0710794525
   H  87    0.1660207460
   H  88    0.0748817596
   H  89    0.0748817596
   H  90    0.0638214526
   H  91    0.0577281373
   H  92    0.0621556016
   H  93    0.0278379388
   H  94    0.0278379388
   H  95    0.0278379388
   H  96    0.1497306619
   H  97    0.0618315948
   H  98    0.0402742629
   H  99    0.0402742629
   H 100    0.1497592958
   H 101    0.0716801730
   H 102    0.2105120545
   H 103    0.0620761222
   H 104    0.0613779074
   H 105    0.0715815215
   H 106    0.1499043999
   H 107    0.0255146357
   H 108    0.0255146357
   H 109    0.0255146357
   H 110    0.1549285222
   H 111    0.0716897175
   H 112    0.0663775326
   H 113    0.2098612786
   H 114    0.0716892283
   H 115    0.0588410326
   H 116    0.1665865630
   H 117    0.0272374695
   H 118    0.0272374695
   H 119    0.0272374695
   H 120    0.0716203667
   H 121    0.1553106644
   H 122    0.0554686845
   H 123    0.0554686845
   H 124    0.1452943434
   H 125    0.1452943434


BOND ANGLES
  48    1   49   C3   S3   C2     83.330
  41    2   54  Car   S2  Car     85.815
  50    3   60  Car   S2  Car    140.523
  64    4   66  Car   S2  Car    109.841
  67    5   73  Car   S2  Car    162.039
  74    6   78  Car   S2  Car    160.345
  40    7   46   C3   O3   C2    149.036
  39    8  102   C3   O3   HO    177.728
  56   13  113   C3   O3   HO    123.186
  36   19   38  Car  Nar  Car    151.288
  36   19   87  Car  Nar   HC     23.105
  38   19   87  Car  Nar   HC    128.182
  33   20   53   C3  Nam   C2    171.469
  33   20   96   C3  Nam   HC    142.415
  53   20   96   C2  Nam   HC     29.055
  43   21   52   C3  Nam   C2    175.425
  43   21  100   C3  Nam   HC    155.014
  52   21  100   C2  Nam   HC     29.560
  41   22   51  Car  Nar  Car    144.969
  50   23   57  Car  Nar  Car    164.867
  55   24   68   C3  Nam   C2    126.469
  55   24  106   C3  Nam   HC     35.199
  68   24  106   C2  Nam   HC    161.668
  61   25   65   C2  Nam   C2     66.690
  61   25  110   C2  Nam   HC    100.269
  65   25  110   C2  Nam   HC    166.959
  58   26   64  Car  Nar  Car    161.246
  59   27   70   C2   N2   C2    127.315
  67   28   71  Car  Nar  Car    178.668
  74   29   77  Car  Nar  Car    140.090
  74   29  116  Car  Nar   HC    174.769
  77   29  116  Car  Nar   HC     34.678
  79   30   80   C2  Nam   C2    116.627
  79   30  121   C2  Nam   HC    142.817
  80   30  121   C2  Nam   HC     26.189
  81   31  124   C2  Nam   HC     71.868
  81   31  125   C2  Nam   HC    139.271
 124   31  125   HC  Nam   HC     67.404
  34   32   36  Car  Car  Car    120.900
  34   32   37  Car  Car  Car    144.952
  36   32   37  Car  Car  Car     94.148
  20   33   35  Nam   C3   C3     29.781
  20   33   41  Nam   C3  Car    171.469
  20   33   83  Nam   C3   HC     85.736
  35   33   41   C3   C3  Car    158.749
  35   33   83   C3   C3   HC    115.517
  41   33   83  Car   C3   HC     85.733
  32   34   38  Car  Car  Car    155.861
  32   34   45  Car  Car   C3     29.560
  38   34   45  Car  Car   C3    174.579
  33   35   39   C3   C3   C3    109.818
  33   35   84   C3   C3   HC     83.395
  33   35   85   C3   C3   HC    166.786
  39   35   84   C3   C3   HC    166.786
  39   35   85   C3   C3   HC     83.396
  84   35   85   HC   C3   HC     83.390
  19   36   32  Nar  Car  Car     63.530
  19   36   42  Nar  Car  Car    132.036
  32   36   42  Car  Car  Car     68.506
  32   37   40  Car  Car   C3    129.258
  32   37   44  Car  Car  Car    160.476
  40   37   44   C3  Car  Car     31.218
  19   38   34  Nar  Car  Car     48.421
  19   38   49  Nar  Car   C2    118.192
  34   38   49  Car  Car   C2    166.613
   8   39   35   O3   C3   C3     88.568
   8   39   46   O3   C3   C2    169.695
   8   39   86   O3   C3   HC     95.151
  35   39   46   C3   C3   C2     81.127
  35   39   86   C3   C3   HC    176.281
  46   39   86   C2   C3   HC     95.153
   7   40   37   O3   C3  Car    117.818
   7   40   88   O3   C3   HC    161.455
   7   40   89   O3   C3   HC     80.726
  37   40   88  Car   C3   HC     80.727
  37   40   89  Car   C3   HC    161.456
  88   40   89   HC   C3   HC     80.729
   2   41   22   S2  Car  Nar     86.688
   2   41   33   S2  Car   C3     97.125
  22   41   33  Nar  Car   C3    176.187
  36   42   47  Car  Car  Car    104.190
  36   42   90  Car  Car   HC    127.907
  47   42   90  Car  Car   HC    127.903
  21   43   48  Nam   C3   C3    171.026
  21   43   50  Nam   C3  Car     52.259
  21   43   91  Nam   C3   HC     94.486
  48   43   50   C3   C3  Car    118.766
  48   43   91   C3   C3   HC     94.488
  50   43   91  Car   C3   HC    146.746
  37   44   47  Car  Car  Car     86.780
  37   44   92  Car  Car   HC    136.609
  47   44   92  Car  Car   HC    136.611
  34   45   93  Car   C3   HC     90.000
  34   45   94  Car   C3   HC    179.974
  34   45   95  Car   C3   HC     90.000
  93   45   94   HC   C3   HC     90.000
  93   45   95   HC   C3   HC    179.974
  94   45   95   HC   C3   HC     90.000
   7   46    9   O3   C2   O2    154.231
   7   46   39   O3   C2   C3    169.695
   9   46   39   O2   C2   C3     36.074
  42   47   44  Car  Car  Car     54.279
  42   47   97  Car  Car   HC    152.859
  44   47   97  Car  Car   HC    152.862
   1   48   43   S3   C3   C3    158.036
   1   48   98   S3   C3   HC     67.322
   1   48   99   S3   C3   HC     79.017
  43   48   98   C3   C3   HC    134.642
  43   48   99   C3   C3   HC     79.019
  98   48   99   HC   C3   HC    146.339
   1   49   10   S3   C2   O2     92.070
   1   49   38   S3   C2  Car    159.072
  10   49   38   O2   C2  Car     67.002
   3   50   23   S2  Car  Nar     31.982
   3   50   43   S2  Car   C3    120.344
  23   50   43  Nar  Car   C3    152.326
  22   51   52  Nar  Car   C2    108.977
  22   51   54  Nar  Car  Car     31.218
  52   51   54   C2  Car  Car    140.194
  11   52   21   O2   C2  Nam    161.199
  11   52   51   O2   C2  Car     35.041
  21   52   51  Nam   C2  Car    126.158
  12   53   20   O2   C2  Nam    177.955
  12   53   58   O2   C2  Car     31.959
  20   53   58  Nam   C2  Car    145.996
   2   54   51   S2  Car  Car    168.690
   2   54  101   S2  Car   HC     95.656
  51   54  101  Car  Car   HC     95.654
  24   55   56  Nam   C3   C3    162.663
  24   55   61  Nam   C3   C2    118.072
  24   55  103  Nam   C3   HC     98.667
  56   55   61   C3   C3   C2     44.591
  56   55  103   C3   C3   HC     98.670
  61   55  103   C2   C3   HC    143.261
  13   56   55   O3   C3   C3    177.380
  13   56   63   O3   C3   C3     28.696
  13   56  104   O3   C3   HC     91.311
  55   56   63   C3   C3   C3    148.684
  55   56  104   C3   C3   HC     91.309
  63   56  104   C3   C3   HC    120.007
  23   57   59  Nar  Car   C2    113.213
  23   57   60  Nar  Car  Car     51.213
  59   57   60   C2  Car  Car     62.000
  26   58   53  Nar  Car   C2    123.429
  26   58   66  Nar  Car  Car     41.492
  53   58   66   C2  Car  Car    164.920
  27   59   57   N2   C2  Car    125.034
  27   59   62   N2   C2   C2     27.420
  57   59   62  Car   C2   C2     97.614
   3   60   57   S2  Car  Car    121.149
   3   60  105   S2  Car   HC    119.425
  57   60  105  Car  Car   HC    119.426
  14   61   25   O2   C2  Nam     82.169
  14   61   55   O2   C2   C3    157.995
  25   61   55  Nam   C2   C3     75.826
  59   62   67   C2   C2  Car     92.511
  59   62   69   C2   C2   C2    134.144
  67   62   69  Car   C2   C2     41.634
  56   63  107   C3   C3   HC     89.999
  56   63  108   C3   C3   HC    179.974
  56   63  109   C3   C3   HC     90.001
 107   63  108   HC   C3   HC     90.000
 107   63  109   HC   C3   HC    179.974
 108   63  109   HC   C3   HC     90.000
   4   64   26   S2  Car  Nar     77.656
   4   64   65   S2  Car   C2     94.718
  26   64   65  Nar  Car   C2    172.374
  25   65   64  Nam   C2  Car    169.666
  25   65   75  Nam   C2   C2     33.449
  64   65   75  Car   C2   C2    156.885
   4   66   58   S2  Car  Car    149.766
   4   66  111   S2  Car   HC    105.117
  58   66  111  Car  Car   HC    105.118
   5   67   28   S2  Car  Nar     21.456
   5   67   62   S2  Car   C2    127.273
  28   67   62  Nar  Car   C2    105.816
  15   68   24   O2   C2  Nam     42.904
  15   68   71   O2   C2  Car    164.873
  24   68   71  Nam   C2  Car    152.222
  62   69   72   C2   C2   C2    120.141
  62   69  112   C2   C2   HC    119.929
  72   69  112   C2   C2   HC    119.930
  27   70   72   N2   C2   C2    142.283
  27   70   74   N2   C2  Car    115.015
  72   70   74   C2   C2  Car     27.267
  28   71   68  Nar  Car   C2    143.571
  28   71   73  Nar  Car  Car     78.072
  68   71   73   C2  Car  Car     65.499
  16   72   69   O2   C2   C2    120.141
  16   72   70   O2   C2   C2    176.532
  69   72   70   C2   C2   C2     63.327
   5   73   71   S2  Car  Car     99.765
   5   73  114   S2  Car   HC    130.117
  71   73  114  Car  Car   HC    130.119
   6   74   29   S2  Car  Nar     23.051
   6   74   70   S2  Car   C2    149.265
  29   74   70  Nar  Car   C2    172.316
  65   75   76   C2   C2   C3    171.996
  65   75  115   C2   C2   HC     94.001
  76   75  115   C3   C2   HC     94.003
  75   76  117   C2   C3   HC     89.999
  75   76  118   C2   C3   HC    179.974
  75   76  119   C2   C3   HC     90.001
 117   76  118   HC   C3   HC     90.000
 117   76  119   HC   C3   HC    179.974
 118   76  119   HC   C3   HC     90.000
  29   77   78  Nar  Car  Car     96.933
  29   77   79  Nar  Car   C2    163.142
  78   77   79  Car  Car   C2     99.926
   6   78   77   S2  Car  Car     80.271
   6   78  120   S2  Car   HC    139.865
  77   78  120  Car  Car   HC    139.864
  17   79   30   O2   C2  Nam     35.295
  17   79   77   O2   C2  Car    161.564
  30   79   77  Nam   C2  Car    163.141
  30   80   81  Nam   C2   C2    118.002
  30   80   82  Nam   C2   C2     92.631
  81   80   82   C2   C2   C2     25.371
  18   81   31   O2   C2  Nam     21.522
  18   81   80   O2   C2   C2    165.739
  31   81   80  Nam   C2   C2    144.216
  80   82  122   C2   C2   HC    119.999
  80   82  123   C2   C2   HC    120.001
 122   82  123   HC   C2   HC    119.999


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


CHIRAL ATOMS
  81   80   82  123    179.974
  81   80   82  123    179.974
  81   80   82  123    179.974
  81   80   82  123    179.974
  81   80   82  123    179.974