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Direct Blue 15
Direct Blue 15 ID: API-45717
CAS:2429-74-5
Supplier:APIchem

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SMILES:S(=O)(=O)([O-])C1=Cc2c(c(N)cc(S(=O)(=O)[O-])c2)C(=O)/C/1=N\Nc1c(OC)cc(c2cc(OC)c(N/N=C\3/C(=Cc4c(c(N)cc(S(=O)(=O)[O-])c4)C3=O)S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+]	ChemMol.com
FORMULA: C34H24N6Na4O16S4
MASS: 992.8040
EXACT MASS: 991.9722398
INTERATOMIC DISTANCES

              S   1      S   2      S   3      S   4     Na   5     Na   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2   10.0000     0.0000 
   S   3    5.2622    14.8013     0.0000 
   S   4   14.8012     5.2622    19.1385     0.0000 
  Na   5    1.7320    10.1489     6.3034    15.2025     0.0000 
  Na   6   10.1489     1.7321    15.2025     6.3034    10.0000     0.0000 
  Na   7    6.9943    16.4430     1.7321    20.6597     7.9964    16.8936 
  Na   8   16.4430     6.9943    20.6598     1.7321    16.8936     7.9964 
   O   9    3.4641    10.5831     4.6483    14.5942     5.1961    11.2694 
   O  10   10.5830     3.4641    14.5942     4.6483    11.2694     5.1962 
   O  11    5.0000     8.6603     7.2754    12.1912     6.5574     9.6437 
   O  12    7.5498     2.6458    12.1946     7.2812     7.9372     3.6055 
   O  13    1.0000     9.5394     6.1466    14.4923     1.0000     9.5394 
   O  14    9.5394     1.0001    14.4923     6.1467     9.5393     1.0000 
   O  15    1.0000    10.8776     4.8360    15.7455     1.5060    10.9356 
   O  16    1.0000     9.1477     5.8305    13.8647     2.3942     9.4027 
   O  17   10.8775     1.0000    15.7455     4.8359    10.9357     1.5060 
   O  18    9.1477     1.0001    13.8647     5.8305     9.4027     2.3943 
   O  19    6.1490    15.7860     1.0001    20.1385     7.0597    16.1624 
   O  20   15.7859     6.1489    20.1385     1.0000    16.1623     7.0596 
   O  21   15.0136     5.8264    19.1685     1.0000    15.5214     7.0323 
   O  22   14.6541     4.8410    19.1607     1.0000    14.9439     5.6581 
   O  23    5.8264    15.0137     1.0001    19.1684     7.0323    15.5214 
   O  24    4.8411    14.6542     1.0000    19.1608     5.6581    14.9440 
   N  25    2.0000     9.1652     5.6380    13.5976     3.6055     9.6437 
   N  26    9.1652     2.0000    13.5977     5.6380     9.6437     3.6056 
   N  27    4.6176    12.2988     3.5398    16.1620     6.2813    13.0151 
   N  28   12.2988     4.6176    16.1620     3.5398    13.0150     6.2813 
   N  29    3.0000     8.8882     6.0693    13.0692     4.5826     9.5394 
   N  30    8.8882     3.0000    13.0693     6.0692     9.5394     4.5826 
   C  31   11.7898     2.9999    16.0692     3.0693    12.2882     4.5826 
   C  32    3.0000    11.7899     3.0693    16.0692     4.5826    12.2882 
   C  33   12.1243     2.6457    16.5925     2.7152    12.4899     4.0000 
   C  34    2.6457    12.1244     2.7152    16.5924     4.0000    12.4900 
   C  35    1.0000    10.5357     4.4273    15.1698     2.6457    10.8166 
   C  36   10.5357     1.0000    15.1699     4.4272    10.8166     2.6458 
   C  37    4.0415    12.5088     2.7152    16.6003     5.6113    13.1005 
   C  38   12.5089     4.0415    16.6004     2.7151    13.1005     5.6113 
   C  39   11.5326     1.7320    16.1636     3.5302    11.7898     3.0000 
   C  40    1.7320    11.5326     3.5302    16.1636     3.0000    11.7898 
   C  41   10.1489     1.7320    14.5957     4.6528    10.5830     3.4641 
   C  42    1.7320    10.1489     4.6528    14.5957     3.4641    10.5830 
   C  43   10.8166     2.6457    15.0693     4.0692    11.3578     4.3589 
   C  44    2.6457    10.8167     4.0692    15.0692     4.3589    11.3578 
   C  45    3.4922    13.1540     1.7702    17.6334     4.5979    13.4896 
   C  46   13.1539     3.4922    17.6334     1.7701    13.4896     4.5979 
   C  47    4.4241    13.8188     1.0000    18.1384     5.6239    14.2483 
   C  48   13.8187     4.4240    18.1385     1.0000    14.2482     5.6239 
   C  49    4.6536    13.5140     1.7702    17.6410     6.0693    14.0643 
   C  50   13.5138     4.6535    17.6409     1.7701    14.0643     6.0693 
   C  51    5.1962     6.0828     9.0693    10.0692     6.2450     7.0000 
   C  52    6.0828     5.1962    10.0693     9.0692     7.0000     6.2450 
   C  53    3.6055     7.9373     7.0693    12.0692     5.0000     8.6602 
   C  54    7.9372     3.6056    12.0692     7.0692     8.6602     5.0000 
   C  55    4.5826     7.8103     7.6172    11.6007     6.0000     8.7178 
   C  56    7.2111     3.4641    11.6025     7.6200     7.8102     4.5826 
   C  57    5.2915     6.9282     8.6117    10.6036     6.5575     7.9372 
   C  58    6.2450     4.3589    10.6057     8.6141     6.9282     5.2915 
   C  59    4.3589     6.2450     8.6141    10.6056     5.2915     6.9282 
   C  60    6.9282     5.2915    10.6037     8.6116     7.9372     6.5574 
   C  61    7.8102     4.5826    11.6007     7.6172     8.7177     6.0000 
   C  62    3.4641     7.2111     7.6200    11.6025     4.5826     7.8102 
   C  63    6.0000     8.7178     7.9988    11.8547     7.5499     9.8488 
   C  64    7.0000     3.0000    11.8601     8.0066     7.2111     3.4641 
   H  65   11.8146     1.8396    16.5373     3.5800    11.9885     2.7431 
   H  66    1.8397    11.8147     3.5800    16.5373     2.7431    11.9885 
   H  67   13.3969     3.5457    17.9719     1.8858    13.6583     4.4323 
   H  68    3.5458    13.3970     1.8858    17.9718     4.4323    13.6583 
   H  69   13.9582     5.2633    17.9837     1.8858    14.5559     6.6893 
   H  70    5.2633    13.9582     1.8858    17.9837     6.6893    14.5559 
   H  71    5.8141     4.4727    10.3563     8.9913     6.3987     5.2100 
   H  72    5.8809     6.9559     8.9875    10.3530     7.1725     8.0774 
   H  73    5.2286    12.7809     3.5984    16.5304     6.8806    13.5408 
   H  74    4.4484    11.7187     4.0864    15.5451     6.1559    12.4673 
   H  75   12.7809     5.2285    16.5304     3.5984    13.5408     6.8806 
   H  76   11.7186     4.4484    15.5450     4.0864    12.4672     6.1560 
   H  77    3.3533     9.3512     5.7831    13.3895     5.0104    10.0650 
   H  78    9.3512     3.3533    13.3895     5.7831    10.0650     5.0104 
   H  79    4.4726     5.8142     8.9913    10.3564     5.2100     6.3988 
   H  80    6.9559     5.8809    10.3531     8.9875     8.0774     7.1725 
   H  81    8.3334     4.8212    11.9604     7.3912     9.2900     6.3328 
   H  82    2.9436     7.4071     7.3959    11.9632     3.9755     7.8742 
   H  83    7.5433     2.4825    12.4534     7.6145     7.6699     2.8441 
   H  84    6.7115     3.3533    11.6908     8.4845     6.7958     3.5192 
   H  85    6.0320     9.3340     7.6053    12.4477     7.6459    10.4498 
   H  86    6.6200     8.8105     8.4756    11.6843     8.1660    10.0242 
   H  87    6.0320     8.1022     8.4197    11.2646     7.5041     9.2505 
   H  88    6.4705     3.5506    11.2695     8.4262     6.7780     4.0841 

             Na   7     Na   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
  Na   7    0.0000 
  Na   8   22.1452     0.0000 
   O   9    6.0726    16.0726     0.0000 
   O  10   16.0726     6.0726    10.0000     0.0000 
   O  11    8.6156    13.5998     2.6458     7.5499     0.0000 
   O  12   13.8202     8.9595     7.9373     3.6055     6.0828     0.0000 
   O  13    7.8743    16.1651     4.3589    10.4403     5.5677     7.2111 
   O  14   16.1651     7.8743    10.4403     4.3589     8.7178     2.6457 
   O  15    6.5477    17.3977     4.0576    11.5665     5.8873     8.4768 
   O  16    7.5477    15.4940     3.0880     9.6029     4.1641     6.6441 
   O  17   17.3978     6.5477    11.5666     4.0576     9.6603     3.6327 
   O  18   15.4940     7.5477     9.6029     3.0879     7.6602     1.6745 
   O  19    1.0000    21.6591     5.6349    15.5929     8.2514    13.1847 
   O  20   21.6591     1.0001    15.5929     5.6349    13.1825     8.2548 
   O  21   20.6462     1.5060    14.5739     4.5754    12.0946     7.5868 
   O  22   20.7216     2.3942    14.6829     4.9274    12.3682     7.1045 
   O  23    1.5060    20.6462     4.5754    14.5738     7.1096    12.3810 
   O  24    2.3942    20.7217     4.9275    14.6830     7.5709    12.0884 
   N  25    7.2831    15.1726     2.0000     9.1652     3.0000     6.5575 
   N  26   15.1726     7.2831     9.1652     2.0000     7.0000     1.7321 
   N  27    4.6630    17.5924     1.7488    11.5324     3.9971     9.6545 
   N  28   17.5924     4.6630    11.5324     1.7487     8.9970     5.3142 
   N  29    7.6227    14.5987     1.7321     8.5440     2.0000     6.2450 
   N  30   14.5987     7.6226     8.5441     1.7320     6.2450     2.0000 
   C  31   17.5942     4.6551    11.5326     1.7320     9.1651     4.3589 
   C  32    4.6551    17.5942     1.7320    11.5326     4.3589     9.1651 
   C  33   18.1560     4.4281    12.1244     2.6457     9.8489     4.5826 
   C  34    4.4281    18.1560     2.6457    12.1243     5.1961     9.5394 
   C  35    6.1512    16.7760     2.6457    10.8166     4.5826     8.0000 
   C  36   16.7760     6.1511    10.8167     2.6457     8.7178     3.0000 
   C  37    4.0660    18.0794     2.0072    12.0069     4.5811     9.8671 
   C  38   18.0795     4.0659    12.0070     2.0073     9.5423     5.2242 
   C  39   17.7645     5.2623    11.7899     3.0000     9.6437     4.0000 
   C  40    5.2623    17.7645     2.9999    11.7898     5.2915     9.0000 
   C  41   16.1664     6.3165    10.1489     1.7320     7.9373     2.6458 
   C  42    6.3165    16.1664     1.7320    10.1489     3.6055     7.5499 
   C  43   16.5955     5.6405    10.5357     1.0000     8.1854     3.4641 
   C  44    5.6405    16.5956     1.0000    10.5357     3.4641     8.1854 
   C  45    3.5022    19.1945     3.5080    13.1581     6.1271    10.5757 
   C  46   19.1944     3.5022    13.1582     3.5080    10.8608     5.6063 
   C  47    2.6458    19.6605     3.6690    13.5958     6.3071    11.2064 
   C  48   19.6605     2.6458    13.5959     3.6691    11.2015     6.3159 
   C  49    3.0245    19.1211     3.0489    13.0486     5.6079    10.8763 
   C  50   19.1211     3.0245    13.0486     3.0489    10.5798     6.1488 
   C  51   10.6086    11.6054     4.5827     5.5677     2.6458     3.4641 
   C  52   11.6055    10.6085     5.5678     4.5826     3.4641     2.6457 
   C  53    8.6169    13.6006     2.6458     7.5498     1.7320     5.2915 
   C  54   13.6006     8.6169     7.5499     2.6458     5.2915     1.7320 
   C  55    9.0726    13.0726     3.0000     7.0000     1.0000     5.1962 
   C  56   13.1877     9.2376     7.2111     3.4641     5.1962     1.0000 
   C  57   10.0726    12.0726     4.0001     6.0000     1.7321     4.3589 
   C  58   12.1971    10.2215     6.2450     4.3589     4.3589     1.7320 
   C  59   10.2215    12.1971     4.3589     6.2450     3.0000     3.6056 
   C  60   12.0726    10.0726     6.0000     4.0000     3.6056     3.0000 
   C  61   13.0726     9.0726     7.0000     3.0000     4.5826     2.6457 
   C  62    9.2376    13.1877     3.4641     7.2111     2.6457     4.5826 
   C  63    9.2353    13.1860     3.4642     7.2111     1.0001     6.2450 
   C  64   13.5254     9.7137     7.8103     4.5826     6.2450     1.0000 
   H  65   18.1564     5.2951    12.2191     3.6200    10.1333     4.3433 
   H  66    5.2951    18.1564     3.6200    12.2191     5.8809     9.3255 
   H  67   19.5530     3.5644    13.5401     4.0532    11.2948     5.8535 
   H  68    3.5644    19.5530     4.0531    13.5401     6.6421    10.8497 
   H  69   19.4378     2.7782    13.3695     3.4079    10.8599     6.6680 
   H  70    2.7782    19.4378     3.4079    13.3694     5.8629    11.3149 
   H  71   11.9806    10.6290     6.1257     4.8708     4.4726     1.8397 
   H  72   10.3962    11.7745     4.3434     5.7153     1.8397     4.4726 
   H  73    4.5076    17.9310     2.3085    11.8887     4.3393    10.1412 
   H  74    5.2714    16.9729     1.2544    10.9139     3.3771     9.0768 
   H  75   17.9310     4.5076    11.8888     2.3085     9.3186     5.9024 
   H  76   16.9729     5.2715    10.9138     1.2544     8.3769     4.8599 
   H  77    7.2704    14.8864     1.2347     8.8161     1.7732     6.7055 
   H  78   14.8864     7.2703     8.8162     1.2347     6.4222     2.6200 
   H  79   10.6290    11.9807     4.8708     6.1257     3.6200     3.2069 
   H  80   11.7746    10.3961     5.7153     4.3433     3.2069     3.6200 
   H  81   13.3931     8.7786     7.3298     2.7430     4.8213     3.1408 
   H  82    9.0532    13.5746     3.5192     7.6540     3.1407     4.8212 
   H  83   14.1248     9.3354     8.4291     4.5067     6.8484     1.1766 
   H  84   13.3769    10.2026     7.7952     5.1928     6.4222     1.6200 
   H  85    8.7751    13.7609     3.1996     7.8087     1.1767     6.8485 
   H  86    9.6516    12.9616     4.0131     7.0643     1.6200     6.4222 
   H  87    9.7133    12.6153     3.8122     6.6176     1.1767     5.6451 
   H  88   12.9279    10.1159     7.1916     4.7390     5.6451     1.1766 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    9.0000     0.0000 
   O  15    1.4142    10.3725     0.0000 
   O  16    1.4142     8.7413     2.0000     0.0000 
   O  17   10.3725     1.4143    11.7321    10.0499     0.0000 
   O  18    8.7414     1.4143    10.0499     8.2680     2.0000     0.0000 
   O  19    6.9924    15.4642     5.6365     6.7713    16.7263    14.8534 
   O  20   15.4641     6.9924    16.7262    14.8533     5.6364     6.7712 
   O  21   14.7678     6.7656    15.9769    14.0555     5.5350     6.2656 
   O  22   14.2817     5.6383    15.5750    13.7443     4.2589     5.5437 
   O  23    6.7656    14.7678     5.5350     6.2656    15.9769    14.0555 
   O  24    5.6383    14.2817     4.2590     5.5438    15.5751    13.7443 
   N  25    2.6457     8.8882     2.9093     1.2393    10.1154     8.2268 
   N  26    8.8882     2.6458    10.1154     8.2268     2.9093     1.2392 
   N  27    5.6023    12.1791     4.9090     4.5329    13.2869    11.3128 
   N  28   12.1790     5.6023    13.2869    11.3127     4.9089     4.5328 
   N  29    3.6056     8.7178     3.8982     2.1918     9.8651     7.9170 
   N  30    8.7178     3.6056     9.8652     7.9171     3.8982     2.1917 
   C  31   11.5325     4.0000    12.7482    10.8389     3.1622     3.1622 
   C  32    4.0000    11.5325     3.1623     3.1623    12.7482    10.8390 
   C  33   11.7898     3.6055    13.0582    11.2019     2.5035     3.1196 
   C  34    3.6055    11.7898     2.5036     3.1196    13.0582    11.2019 
   C  35    2.0000    10.1489     1.4142     1.4142    11.4478     9.6409 
   C  36   10.1489     2.0000    11.4478     9.6409     1.4142     1.4142 
   C  37    5.0415    12.3101     4.1673     4.1595    13.4824    11.5397 
   C  38   12.3102     5.0416    13.4824    11.5398     4.1673     4.1595 
   C  39   11.1355     2.6458    12.4412    10.6403     1.5059     2.3941 
   C  40    2.6457    11.1355     1.5060     2.3942    12.4412    10.6403 
   C  41    9.8489     2.6458    11.0929     9.2167     2.3941     1.5059 
   C  42    2.6457     9.8489     2.3942     1.5060    11.0929     9.2167 
   C  43   10.5830     3.6056    11.7807     9.8598     3.1196     2.5035 
   C  44    3.6055    10.5830     3.1196     2.5036    11.7807     9.8598 
   C  45    4.3829    12.8045     3.1054     4.0924    14.0830    12.2361 
   C  46   12.8045     4.3829    14.0830    12.2361     3.1054     4.0923 
   C  47    5.3544    13.5246     4.1237     4.9134    14.7674    12.8779 
   C  48   13.5246     5.3544    14.7673    12.8779     4.1236     4.9133 
   C  49    5.6387    13.2916     4.5708     4.9417    14.4825    12.5503 
   C  50   13.2916     5.6387    14.4824    12.5502     4.5707     4.9416 
   C  51    5.2915     6.0827     6.1962     4.1962     7.0798     5.0867 
   C  52    6.0828     5.2915     7.0799     5.0868     6.1961     4.1961 
   C  53    4.0000     7.8102     4.5747     2.6593     8.9212     6.9578 
   C  54    7.8102     4.0000     8.9212     6.9578     4.5747     2.6592 
   C  55    5.0000     7.8102     5.5371     3.6523     8.8084     6.8126 
   C  56    7.0000     3.6055     8.1766     6.2565     4.4641     2.4641 
   C  57    5.5678     7.0000     6.2764     4.3137     7.9282     5.9281 
   C  58    6.0828     4.3589     7.2197     5.2798     5.3535     3.3674 
   C  59    4.3589     6.0828     5.3535     3.3674     7.2197     5.2797 
   C  60    7.0000     5.5678     7.9282     5.9282     6.2763     4.3136 
   C  61    7.8102     5.0000     8.8084     6.8126     5.5372     3.6523 
   C  62    3.6055     7.0000     4.4641     2.4641     8.1766     6.2565 
   C  63    6.5575     8.8882     6.8842     5.1583     9.7119     7.7252 
   C  64    6.5575     2.6457     7.8819     6.1543     3.8982     2.1918 
   H  65   11.3730     2.6009    12.7031    10.9453     1.2563     2.6815 
   H  66    2.6009    11.3730     1.2564     2.6815    12.7032    10.9453 
   H  67   13.0065     4.3536    14.3097    12.4975     2.9923     4.2651 
   H  68    4.3536    13.0065     2.9923     4.2651    14.3097    12.4975 
   H  69   13.7658     6.2515    14.9338    12.9862     5.1906     5.5191 
   H  70    6.2515    13.7658     5.1907     5.5192    14.9338    12.9862 
   H  71    5.5843     4.3318     6.7716     4.8738     5.4466     3.5134 
   H  72    6.1810     7.1151     6.8594     4.9110     7.9524     5.9605 
   H  73    6.2162    12.6906     5.4889     5.1525    13.7731    11.7899 
   H  74    5.4054    11.6191     4.8611     4.2363    12.7094    10.7297 
   H  75   12.6906     6.2162    13.7731    11.7899     5.4889     5.1524 
   H  76   11.6191     5.4055    12.7093    10.7296     4.8611     4.2362 
   H  77    4.0601     9.2230     4.1762     2.6549    10.3363     8.3695 
   H  78    9.2230     4.0601    10.3363     8.3696     4.1762     2.6548 
   H  79    4.3318     5.5843     5.4465     3.5134     6.7717     4.8738 
   H  80    7.1151     6.1810     7.9524     5.9605     6.8593     4.9110 
   H  81    8.3705     5.3371     9.3331     7.3337     5.7362     3.9476 
   H  82    3.0074     7.1150     3.9394     1.9520     8.3499     6.4813 
   H  83    7.0589     2.0403     8.4051     6.7199     3.3345     1.7907 
   H  84    6.1987     2.8292     7.5561     5.9155     4.1763     2.6549 
   H  85    6.6678     9.4934     6.8671     5.2548    10.3288     8.3404 
   H  86    7.1725     9.0479     7.5027     5.7757     9.7951     7.8296 
   H  87    6.5047     8.2853     6.9568     5.1354     9.0954     7.1109 
   H  88    6.0779     3.2567     7.3737     5.6002     4.4769     2.6777 

              O  19      O  20      O  21      O  22      O  23      O  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20   21.1385     0.0000 
   O  21   20.1674     1.4143     0.0000 
   O  22   20.1593     1.4142     2.0000     0.0000 
   O  23    1.4143    20.1673    19.1462    19.2427     0.0000 
   O  24    1.4142    20.1593    19.2428    19.1308     2.0000     0.0000 
   N  25    6.6272    14.5955    13.7025    13.5660     5.8810     5.5667 
   N  26   14.5956     6.6271     5.8810     5.5667    13.7025    13.5660 
   N  27    4.4372    17.1568    16.0879    16.2974     3.1682     4.1259 
   N  28   17.1569     4.4372     3.1683     4.1259    16.0878    16.2974 
   N  29    7.0693    14.0692    13.1122    13.1027     6.1569     6.1454 
   N  30   14.0694     7.0692     6.1568     6.1453    13.1123    13.1028 
   C  31   17.0693     4.0693     3.2355     3.2206    16.1049    16.0958 
   C  32    4.0693    17.0692    16.1049    16.0957     3.2355     3.2207 
   C  33   17.5910     3.6748     3.1857     2.5683    16.6792    16.5659 
   C  34    3.6748    17.5909    16.6792    16.5658     3.1857     2.5684 
   C  35    5.3597    16.1632    15.3209    15.0838     4.9113     4.1330 
   C  36   16.1633     5.3596     4.9113     4.1329    15.3209    15.0838 
   C  37    3.6749    17.5992    16.5802    16.6805     2.5683     3.1857 
   C  38   17.5993     3.6748     2.5683     3.1856    16.5803    16.6806 
   C  39   17.1578     4.4257     4.1200     3.1544    16.3057    16.0827 
   C  40    4.4258    17.1577    16.3057    16.0826     4.1200     3.1545 
   C  41   15.5939     5.6374     4.9438     4.5670    14.6936    14.5660 
   C  42    5.6375    15.5938    14.6937    14.5659     4.9437     4.5671 
   C  43   16.0693     5.0692     4.1970     4.1837    15.1070    15.0978 
   C  44    5.0693    16.0693    15.1071    15.0978     4.1970     4.1837 
   C  45    2.6800    18.6320    17.7162    17.6072     2.4359     1.5276 
   C  46   18.6321     2.6799     2.4359     1.5276    17.7161    17.6073 
   C  47    2.0001    19.1385    18.1697    18.1624     1.4142     1.4143 
   C  48   19.1385     2.0000     1.4143     1.4142    18.1696    18.1624 
   C  49    2.6800    18.6399    17.6218    17.7167     1.5275     2.4359 
   C  50   18.6399     2.6800     1.5276     2.4359    17.6218    17.7167 
   C  51   10.0694    11.0692    10.1238    10.1137     9.1294     9.1192 
   C  52   11.0693    10.0692     9.1294     9.1190    10.1238    10.1138 
   C  53    8.0693    13.0692    12.1155    12.1058     7.1451     7.1342 
   C  54   13.0693     8.0693     7.1452     7.1341    12.1154    12.1058 
   C  55    8.6121    12.5985    11.5741    11.7130     7.5745     7.7893 
   C  56   12.5997     8.6137     7.8025     7.5664    11.7245    11.5661 
   C  57    9.6077    11.6010    10.5741    10.7268     8.5744     8.7638 
   C  58   11.6023     9.6091     8.7764     8.5662    10.7386    10.5662 
   C  59    9.6091    11.6022    10.7387    10.5661     8.7764     8.5663 
   C  60   11.6011     9.6076     8.5744     8.7637    10.5741    10.7269 
   C  61   12.5985     8.6121     7.5745     7.7892    11.5740    11.7131 
   C  62    8.6138    12.5996    11.7245    11.5660     7.8025     7.5664 
   C  63    8.9522    12.8332    11.6812    12.1085     7.7374     8.3723 
   C  64   12.8367     8.9568     8.3896     7.7348    12.1231    11.6770 
   H  65   17.5279     4.3952     4.2896     3.0387    16.7084    16.4255 
   H  66    4.3952    17.5278    16.7085    16.4255     4.2896     3.0387 
   H  67   18.9686     2.6445     2.7268     1.2952    18.0830    17.9160 
   H  68    2.6445    18.9685    18.0830    17.9159     2.7268     1.2953 
   H  69   18.9810     2.6445     1.2952     2.7267    17.9350    18.0877 
   H  70    2.6445    18.9810    17.9350    18.0877     1.2952     2.7268 
   H  71   11.3474     9.9796     9.2056     8.8851    10.5434    10.2638 
   H  72    9.9773    11.3453    10.2705    10.5304     8.8917     9.1918 
   H  73    4.4164    17.5218    16.4251    16.6951     3.0615     4.3040 
   H  74    5.0097    16.5395    15.4683    15.6854     3.7717     4.6014 
   H  75   17.5218     4.4163     3.0615     4.3040    16.4251    16.6952 
   H  76   16.5395     5.0098     3.7717     4.6014    15.4682    15.6854 
   H  77    6.7800    14.3889    13.3915    13.4620     5.7827     5.9540 
   H  78   14.3890     6.7799     5.7827     5.9539    13.3915    13.4621 
   H  79    9.9796    11.3474    10.5435    10.2638     9.2055     8.8851 
   H  80   11.3454     9.9772     8.8917     9.1918    10.2705    10.5305 
   H  81   12.9546     8.3761     7.2736     7.6391    11.8896    12.1138 
   H  82    8.3790    12.9563    12.1260    11.8826     7.6541     7.2673 
   H  83   13.4268     8.5453     8.0545     7.2860    12.7287    12.2538 
   H  84   12.6558     9.4192     8.9075     8.1629    12.0023    11.4584 
   H  85    8.5398    13.4232    12.2576    12.7140     7.2871     8.0361 
   H  86    9.4138    12.6517    11.4614    11.9867     8.1639     8.8894 
   H  87    9.3873    12.2464    11.1097    11.5047     8.2098     8.7396 
   H  88   12.2495     9.3912     8.7558     8.2060    11.5190    11.1049 

              N  25      N  26      N  27      N  28      N  29      N  30
              ------------------------------------------------------------------
   N  25    0.0000 
   N  26    8.0001     0.0000 
   N  27    3.6310    10.8229     0.0000 
   N  28   10.8229     3.6309    12.9937     0.0000 
   N  29    1.0001     7.5499     3.4807    10.1524     0.0000 
   N  30    7.5499     1.0000    10.1525     3.4806     7.0000     0.0000 
   C  31   10.5357     2.6457    13.1169     1.7702    10.0000     2.9999 
   C  32    2.6457    10.5357     1.7702    13.1169     3.0000    10.0000 
   C  33   11.0000     2.9999    13.7519     2.6838    10.5356     3.6055 
   C  34    2.9999    11.0000     2.6838    13.7519     3.6055    10.5357 
   C  35    1.7320     9.5394     3.6414    12.4976     2.6458     9.1652 
   C  36    9.5395     1.7320    12.4977     3.6413     9.1651     2.6457 
   C  37    3.4921    11.1492     1.0000    13.5310     3.6230    10.5462 
   C  38   11.1493     3.4922    13.5311     1.0000    10.5462     3.6230 
   C  39   10.5357     2.6457    13.4605     3.5022    10.1489     3.4641 
   C  40    2.6457    10.5357     3.5023    13.4604     3.4641    10.1489 
   C  41    9.0001     1.0000    11.7953     3.0315     8.5440     1.7320 
   C  42    1.0000     9.0001     3.0316    11.7952     1.7321     8.5441 
   C  43    9.5394     1.7320    12.1268     2.0316     9.0000     2.0000 
   C  44    1.7320     9.5395     2.0316    12.1268     2.0000     9.0001 
   C  45    4.0415    12.0416     3.0692    14.7783     4.6264    11.5752 
   C  46   12.0416     4.0415    14.7783     3.0692    11.5751     4.6263 
   C  47    4.6536    12.6002     2.7151    15.1679     5.0693    12.0693 
   C  48   12.6002     4.6535    15.1679     2.7152    12.0692     5.0692 
   C  49    4.4241    12.1799     1.7702    14.5703     4.6402    11.5850 
   C  50   12.1798     4.4240    14.5703     1.7702    11.5848     4.6401 
   C  51    3.6056     4.5826     6.2527     7.2173     3.0000     4.0000 
   C  52    4.5826     3.6056     7.2174     6.2526     4.0000     3.0000 
   C  53    1.7321     6.5575     4.3714     9.1694     1.0000     6.0000 
   C  54    6.5575     1.7321     9.1694     4.3713     6.0000     1.0001 
   C  55    2.6458     6.2450     4.5869     8.5449     1.7320     5.5678 
   C  56    6.0000     2.0000     8.8965     5.2126     5.5677     1.7321 
   C  57    3.4642     5.2915     5.5708     7.5511     2.6458     4.5826 
   C  58    5.0001     3.0000     7.9469     6.0963     4.5826     2.6458 
   C  59    3.0000     5.0001     6.0963     7.9469     2.6457     4.5826 
   C  60    5.2915     3.4641     7.5512     5.5707     4.5826     2.6458 
   C  61    6.2450     2.6458     8.5448     4.5869     5.5677     1.7321 
   C  62    2.0000     6.0000     5.2127     8.8964     1.7320     5.5678 
   C  63    4.0001     6.9282     4.5725     8.5371     3.0000     6.0828 
   C  64    6.2450     2.6458     9.5540     6.2692     6.0828     3.0000 
   H  65   10.9007     3.1407    13.9064     4.0513    10.5567     4.0130 
   H  66    3.1408    10.9007     4.0513    13.9064     4.0131    10.5568 
   H  67   12.3578     4.3807    15.1817     3.6892    11.9304     5.0497 
   H  68    4.3807    12.3578     3.6892    15.1816     5.0498    11.9304 
   H  69   12.5728     4.9366    14.8566     1.8859    11.9455     5.0700 
   H  70    4.9367    12.5728     1.8858    14.8566     5.0700    11.9455 
   H  71    4.7206     3.3533     7.8562     6.6173     4.4186     3.1409 
   H  72    4.0131     5.2100     5.8185     7.1962     3.1408     4.4187 
   H  73    4.2349    11.2581     0.6199    13.3084     4.0291    10.5566 
   H  74    3.2303    10.2209     0.6200    12.3738     2.9594     9.5413 
   H  75   11.2581     4.2349    13.3085     0.6200    10.5566     4.0290 
   H  76   10.2208     3.2302    12.3738     0.6200     9.5411     2.9593 
   H  77    1.4158     7.9350     2.9564    10.3804     0.6200     7.3297 
   H  78    7.9351     1.4158    10.3804     2.9564     7.3297     0.6200 
   H  79    3.3533     4.7207     6.6173     7.8562     3.1407     4.4187 
   H  80    5.2101     4.0131     7.1963     5.8185     4.4186     3.1408 
   H  81    6.7056     2.8292     8.8146     4.2029     5.9770     1.8397 
   H  82    1.7733     6.3328     5.2535     9.3610     1.8397     5.9770 
   H  83    6.8485     2.5121    10.1733     6.1292     6.7008     3.0634 
   H  84    6.1257     3.2380     9.5439     6.8679     6.0633     3.6201 
   H  85    4.0479     7.5483     4.1202     9.1052     3.0635     6.7009 
   H  86    4.6201     6.9559     4.9969     8.2998     3.6200     6.0634 
   H  87    4.0479     6.3082     5.0604     7.9767     3.0634     5.4651 
   H  88    5.6451     2.9083     8.9348     6.4659     5.4650     3.0634 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   13.0000     0.0000 
   C  33    1.0000    13.5277     0.0000 
   C  34   13.5277     1.0000    14.0000     0.0000 
   C  35   12.1243     2.0000    12.5299     1.7320     0.0000 
   C  36    2.0000    12.1244     1.7320    12.5300    11.0000     0.0000 
   C  37   13.5374     1.0416    14.1189     1.7760     3.0415    12.7828 
   C  38    1.0417    13.5375     1.7761    14.1190    12.7829     3.0416 
   C  39    1.7320    13.1149     1.0000    13.5277    12.0000     1.0000 
   C  40   13.1148     1.7320    13.5277     1.0000     1.0000    12.0000 
   C  41    1.7320    11.5326     2.0000    12.0000    10.5357     1.0000 
   C  42   11.5326     1.7320    12.0000     2.0000     1.0000    10.5357 
   C  43    1.0000    12.0000     1.7320    12.5299    11.1355     1.7320 
   C  44   12.0000     1.0000    12.5300     1.7320     1.7320    11.1356 
   C  45   14.5682     1.7760    15.0415     1.0417     2.6799    13.5682 
   C  46    1.7760    14.5682     1.0416    15.0415    13.5682     2.6799 
   C  47   15.0692     2.0693    15.5942     1.8002     3.5321    14.1774 
   C  48    2.0693    15.0692     1.8001    15.5942    14.1774     3.5321 
   C  49   14.5774     1.8002    15.1538     2.0694     3.6767    13.8052 
   C  50    1.8001    14.5774     2.0693    15.1538    13.8052     3.6766 
   C  51    6.9999     6.0000     7.5498     6.5575     5.2915     6.2450 
   C  52    6.0000     7.0000     6.5574     7.5498     6.2450     5.2915 
   C  53    9.0000     4.0000     9.5394     4.5826     3.4641     8.1854 
   C  54    4.0000     9.0000     4.5826     9.5393     8.1853     3.4641 
   C  55    8.5440     4.5826     9.1651     5.2915     4.3589     7.9373 
   C  56    4.5826     8.5440     5.0000     9.0000     7.5498     3.6056 
   C  57    7.5498     5.5678     8.1853     6.2450     5.1962     7.0000 
   C  58    5.5677     7.5499     6.0000     8.0000     6.5575     4.5826 
   C  59    7.5498     5.5677     8.0000     6.0000     4.5826     6.5575 
   C  60    5.5677     7.5498     6.2450     8.1853     7.0000     5.1962 
   C  61    4.5826     8.5440     5.2915     9.1651     7.9372     4.3589 
   C  62    8.5440     4.5826     9.0000     5.0000     3.6055     7.5499 
   C  63    8.8881     5.1962     9.6436     6.0828     5.5678     8.6602 
   C  64    5.1961     8.8882     5.2915     9.1651     7.5499     3.6055 
   H  65    2.2901    13.5020     1.4158    13.8811    12.3217     1.4158 
   H  66   13.5020     2.2901    13.8811     1.4158     1.4158    12.3218 
   H  67    2.3300    14.9133     1.4559    15.3553    13.8487     2.8620 
   H  68   14.9132     2.3299    15.3553     1.4558     2.8621    13.8487 
   H  69    2.3594    14.9276     2.6893    15.5310    14.2184     4.2806 
   H  70   14.9276     2.3594    15.5310     2.6893     4.2806    14.2185 
   H  71    5.9770     7.3256     6.3328     7.7087     6.1987     4.8213 
   H  72    7.3256     5.9770     8.0177     6.7055     5.7415     6.9386 
   H  73   13.4998     2.3301    14.1615     3.1829     4.2468    12.9479 
   H  74   12.5019     1.8699    13.1426     2.8589     3.5153    11.9017 
   H  75    2.3302    13.4998     3.1830    14.1615    12.9479     4.2468 
   H  76    1.8699    12.5018     2.8589    13.1425    11.9016     3.5153 
   H  77   10.3239     2.7431    10.9006     3.4849     2.8292     9.5825 
   H  78    2.7430    10.3240     3.4849    10.9006     9.5825     2.8292 
   H  79    7.3256     5.9770     7.7087     6.3328     4.8212     6.1988 
   H  80    5.9770     7.3256     6.7055     8.0177     6.9386     5.7415 
   H  81    4.4186     8.9210     5.2100     9.5825     8.4158     4.4726 
   H  82    8.9209     4.4187     9.3254     4.7206     3.2070     7.8169 
   H  83    4.9155     9.4933     4.9080     9.7531     8.1225     3.1879 
   H  84    5.7415     8.7695     5.7745     8.9813     7.3256     4.0602 
   H  85    9.4933     4.9156    10.2566     5.8449     5.5056     9.2803 
   H  86    8.7695     5.7415     9.5668     6.6486     6.1810     8.6824 
   H  87    8.2852     5.5323     9.0317     6.3723     5.6973     8.0403 
   H  88    5.5322     8.2852     5.7166     8.5817     6.9852     4.0751 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38   14.0137     0.0000 
   C  39   13.7628     2.6903     0.0000 
   C  40    2.6902    13.7628    13.0000     0.0000 
   C  41   12.1375     2.6799     1.7320    11.5326     0.0000 
   C  42    2.6798    12.1375    11.5326     1.7320    10.0000     0.0000 
   C  43   12.5399     1.7603     2.0000    12.1243     1.0000    10.5357 
   C  44    1.7603    12.5399    12.1244     2.0000    10.5357     1.0000 
   C  45    2.0693    15.1547    14.5663     1.7604    13.0415     3.0415 
   C  46   15.1546     2.0693     1.7603    14.5663     3.0415    13.0415 
   C  47    1.8001    15.6017    15.1703     2.7088    13.5979     3.6766 
   C  48   15.6017     1.8001     2.7087    15.1702     3.6766    13.5979 
   C  49    1.0417    15.0553    14.7879     3.0693    13.1699     3.5322 
   C  50   15.0552     1.0416     3.0693    14.7878     3.5321    13.1698 
   C  51    6.5702     7.5618     7.2111     6.2450     5.5677     4.5826 
   C  52    7.5618     6.5702     6.2450     7.2111     4.5826     5.5678 
   C  53    4.5978     9.5503     9.1651     4.3589     7.5499     2.6458 
   C  54    9.5502     4.5978     4.3589     9.1651     2.6458     7.5498 
   C  55    5.0070     9.0070     8.8882     5.1961     7.2111     3.4641 
   C  56    9.1802     5.3125     4.5826     8.5440     3.0000     7.0000 
   C  57    6.0070     8.0069     7.9372     6.0828     6.2450     4.3590 
   C  58    8.2014     6.2639     5.5677     7.5498     4.0000     6.0000 
   C  59    6.2639     8.2015     7.5499     5.5677     6.0000     4.0000 
   C  60    8.0069     6.0070     6.0828     7.9372     4.3589     6.2450 
   C  61    9.0069     5.0071     5.1962     8.8881     3.4641     7.2111 
   C  62    5.3125     9.1803     8.5440     4.5826     7.0000     3.0000 
   C  63    5.2838     9.1636     9.5394     6.2450     7.8102     4.5826 
   C  64    9.6659     6.1135     4.5826     8.5440     3.4641     7.2111 
   H  65   14.1778     3.1851     0.6200    13.3208     2.2901    11.8931 
   H  66    3.1851    14.1779    13.3209     0.6201    11.8931     2.2901 
   H  67   15.5283     2.6893     1.8710    14.8485     3.3912    13.3569 
   H  68    2.6893    15.5283    14.8485     1.8711    13.3569     3.3912 
   H  69   15.3729     1.4559     3.6893    15.1946     4.0814    13.5568 
   H  70    1.4559    15.3730    15.1947     3.6893    13.5568     4.0814 
   H  71    8.0368     6.7270     5.8193     7.1975     4.3434     5.7153 
   H  72    6.3360     7.7126     7.8437     6.6018     6.1257     4.8708 
   H  73    1.4157    13.8783    13.9014     4.0539    12.2207     3.6515 
   H  74    1.4157    12.9120    12.8610     3.5502    11.1902     2.7715 
   H  75   13.8783     1.4157     4.0539    13.9014     3.6515    12.2207 
   H  76   12.9119     1.4158     3.5502    12.8609     2.7714    11.1901 
   H  77    3.2185    10.8233    10.5567     3.5191     8.9210     1.8397 
   H  78   10.8232     3.2185     3.5191    10.5567     1.8397     8.9210 
   H  79    6.7269     8.0369     7.1975     5.8193     5.7153     4.3433 
   H  80    7.7126     6.3361     6.6018     7.8437     4.8708     6.1257 
   H  81    9.3299     4.7226     5.2330     9.3512     3.5191     7.6541 
   H  82    5.2355     9.5996     8.8161     4.2029     7.3297     2.7431 
   H  83   10.2791     5.8786     4.1339     9.1131     3.1995     7.8087 
   H  84    9.5915     6.6807     5.0105     8.3092     4.0131     7.0643 
   H  85    4.8962     9.7507    10.1586     6.1022     8.4291     4.5068 
   H  86    5.7636     8.9769     9.5270     6.8428     7.7952     5.1928 
   H  87    5.7125     8.5813     8.9203     6.4446     7.1916     4.7391 
   H  88    9.0535     6.4001     5.0675     7.9824     3.8121     6.6177 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44   11.0000     0.0000 
   C  45   13.5702     2.6902     0.0000 
   C  46    2.6902    13.5702    16.0830     0.0000 
   C  47   14.0692     3.0693     1.0416    16.6350     0.0000 
   C  48    3.0693    14.0693    16.6350     1.0416    17.1385     0.0000 
   C  49   13.5795     2.7088     1.8001    16.1904     1.0416    16.6422 
   C  50    2.7087    13.5795    16.1903     1.8000    16.6421     1.0416 
   C  51    6.0000     5.0001     7.5930     8.5869     8.0693     9.0692 
   C  52    5.0000     6.0000     8.5870     7.5929     9.0693     8.0692 
   C  53    8.0000     3.0000     5.6113    10.5783     6.0693    11.0692 
   C  54    3.0000     8.0000    10.5783     5.6113    11.0692     6.0693 
   C  55    7.5499     3.6055     6.2893    10.1925     6.6240    10.6034 
   C  56    3.6055     7.5499    10.0415     6.0415    10.6060     6.6282 
   C  57    6.5574     4.5826     7.2553     9.2089     7.6169     9.6069 
   C  58    4.5826     6.5575     9.0415     7.0415     9.6098     7.6204 
   C  59    6.5575     4.5826     7.0415     9.0415     7.6204     9.6098 
   C  60    4.5826     6.5575     9.2089     7.2552     9.6069     7.6168 
   C  61    3.6056     7.5498    10.1925     6.2893    10.6033     6.6240 
   C  62    7.5498     3.6056     6.0415    10.0415     6.6282    10.6060 
   C  63    7.9372     4.3590     6.9722    10.6274     7.0585    10.8800 
   C  64    4.3589     7.9373    10.1871     6.2805    10.8877     7.0702 
   H  65    2.6200    12.5174    14.9161     1.8548    15.5481     2.8837 
   H  66   12.5174     2.6200     1.8548    14.9162     2.8838    15.5481 
   H  67    3.1811    13.9182    16.3957     0.6200    16.9756     1.4558 
   H  68   13.9181     3.1810     0.6200    16.3957     1.4559    16.9755 
   H  69    3.2062    13.9327    16.5638     2.3593    16.9868     1.4559 
   H  70   13.9327     3.2062     2.3593    16.5638     1.4558    16.9868 
   H  71    5.0105     6.3470     8.7470     7.3700     9.3673     8.0060 
   H  72    6.3470     5.0105     7.6984     9.0255     8.0004     9.3625 
   H  73   12.5158     2.6516     3.4254    15.1816     2.8971    15.5402 
   H  74   11.5127     1.8029     3.4178    14.1675     3.2094    14.5514 
   H  75    2.6516    12.5158    15.1816     3.4254    15.5402     2.8972 
   H  76    1.8029    11.5127    14.1675     3.4179    14.5514     3.2095 
   H  77    9.3254     1.7733     4.4631    11.9361     4.7877    12.3902 
   H  78    1.7732     9.3255    11.9362     4.4631    12.3902     4.7876 
   H  79    6.3470     5.0104     7.3699     8.7471     8.0060     9.3673 
   H  80    5.0104     6.3470     9.0255     7.6984     9.3625     8.0004 
   H  81    3.4849     7.9351    10.6007     6.1702    10.9673     6.4110 
   H  82    7.9350     3.4849     5.7552    10.3646     6.4181    10.9713 
   H  83    4.1517     8.5469    10.7707     5.8656    11.4847     6.7036 
   H  84    4.9340     7.8437     9.9889     6.7393    10.7322     7.5666 
   H  85    8.5469     4.1518     6.6833    11.2369     6.6898    11.4766 
   H  86    7.8437     4.9340     7.5152    10.5280     7.5533    10.7229 
   H  87    7.3294     4.6403     7.3025    10.0193     7.4606    10.2864 
   H  88    4.6402     7.3293     9.6080     6.7270    10.2935     7.4703 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50   16.0969     0.0000 
   C  51    7.6041     8.5975     0.0000 
   C  52    8.5977     7.6040     1.0000     0.0000 
   C  53    5.6239    10.5883     2.0000     3.0000     0.0000 
   C  54   10.5883     5.6239     2.9999     2.0000     5.0000     0.0000 
   C  55    6.0487    10.0486     1.7321     2.6458     1.0000     4.5826 
   C  56   10.2056     6.3060     2.6457     1.7320     4.5826     1.0000 
   C  57    7.0487     9.0485     1.0000     1.7320     1.7321     3.6055 
   C  58    9.2227     7.2707     1.7320     1.0000     3.6056     1.7320 
   C  59    7.2707     9.2226     1.0001     1.7321     1.7320     3.6055 
   C  60    9.0486     7.0486     1.7320     1.0000     3.6055     1.7320 
   C  61   10.0486     6.0487     2.6457     1.7320     4.5826     1.0000 
   C  62    6.3061    10.2056     1.7321     2.6458     1.0000     4.5826 
   C  63    6.2775    10.1879     3.0000     3.6055     2.6458     5.1961 
   C  64   10.6459     6.9961     3.6055     3.0000     5.1962     2.6457 
   H  65   15.1964     3.4191     7.6540     6.7055     9.5825     4.8708 
   H  66    3.4192    15.1964     6.7056     7.6541     4.8708     9.5825 
   H  67   16.5600     2.3593     8.9589     7.9732    10.9382     6.0159 
   H  68    2.3593    16.5599     7.9732     8.9589     6.0159    10.9381 
   H  69   16.4137     0.6201     8.9753     7.9902    10.9536     6.0347 
   H  70    0.6200    16.4137     7.9903     8.9753     6.0347    10.9536 
   H  71    9.0414     7.7158     1.8397     1.4158     3.4849     2.2901 
   H  72    7.3745     8.7519     1.4158     1.8397     2.2901     3.4849 
   H  73    1.8699    14.9142     6.7110     7.6576     4.8820     9.5833 
   H  74    2.3301    13.9510     5.6586     6.6162     3.8095     8.5604 
   H  75   14.9143     1.8699     7.6575     6.7109     9.5833     4.8821 
   H  76   13.9510     2.3302     6.6161     5.6585     8.5604     3.8094 
   H  77    4.2556    11.8645     3.3533     4.3433     1.4158     6.3328 
   H  78   11.8646     4.2555     4.3433     3.3533     6.3328     1.4158 
   H  79    7.7158     9.0414     1.4158     1.8397     2.2901     3.4849 
   H  80    8.7519     7.3744     1.8396     1.4158     3.4849     2.2901 
   H  81   10.3699     5.7588     3.1408     2.2901     5.0105     1.4158 
   H  82    6.1901    10.6152     2.2901     3.1408     1.4158     5.0104 
   H  83   11.2557     6.7093     4.2047     3.5505     5.8161     2.9083 
   H  84   10.5482     7.5404     3.8242     3.3533     5.2330     3.2380 
   H  85    5.8598    10.7708     3.5506     4.2048     2.9084     5.8162 
   H  86    6.7339     9.9876     3.3533     3.8242     3.2380     5.2330 
   H  87    6.7265     9.6096     2.4825     3.0148     2.5121     4.5761 
   H  88   10.0373     7.3243     3.0147     2.4824     4.5761     2.5120 

              C  55      C  56      C  57      C  58      C  59      C  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    4.3589     0.0000 
   C  57    1.0001     3.4641     0.0000 
   C  58    3.4641     1.0000     2.6457     0.0000 
   C  59    2.0000     3.0000     1.7321     2.0000     0.0000 
   C  60    3.0000     2.0000     2.0000     1.7320     2.6458     0.0000 
   C  61    4.0000     1.7320     2.9999     2.0000     3.4641     1.0000 
   C  62    1.7320     4.0000     2.0000     3.0000     1.0000     3.4641 
   C  63    1.7321     5.2915     2.0000     4.5826     3.6056     3.4641 
   C  64    5.2915     1.7320     4.5826     2.0000     3.4641     3.6055 
   H  65    9.3512     5.0104     8.4157     5.9770     7.9350     6.6018 
   H  66    5.7415     8.9210     6.6019     7.9351     5.9770     8.4158 
   H  67   10.5954     6.3696     9.6214     7.3663     9.3618     7.6935 
   H  68    6.7453    10.3602     7.6936     9.3618     7.3663     9.6214 
   H  69   10.3732     6.7673     9.3749     7.7142     9.6403     7.3800 
   H  70    6.3837    10.6136     7.3801     9.6403     7.7142     9.3750 
   H  71    3.5191     1.4158     2.8292     0.6201     1.7732     2.2901 
   H  72    1.4158     3.5191     0.6200     2.8292     2.2901     1.7732 
   H  73    5.0132     9.3564     5.9778     8.4227     6.6135     7.9332 
   H  74    3.9793     8.3041     4.9588     7.3624     5.5404     6.9352 
   H  75    8.9184     5.7565     7.9332     6.6135     8.4227     5.9778 
   H  76    7.9278     4.6842     6.9351     5.5404     7.3623     4.9587 
   H  77    1.8396     5.9770     2.8292     5.0104     3.1407     4.8212 
   H  78    5.8193     2.2901     4.8212     3.1408     5.0105     2.8292 
   H  79    2.6200     2.7431     2.2901     1.7733     0.6200     2.8292 
   H  80    2.7431     2.6200     1.7732     2.2901     2.8292     0.6200 
   H  81    4.3434     2.2901     3.3533     2.6200     4.0131     1.4158 
   H  82    2.2900     4.3433     2.6200     3.3533     1.4157     4.0130 
   H  83    5.9015     2.1114     5.1724     2.5558     4.0841     4.0750 
   H  84    5.4428     2.2901     4.8212     2.3716     3.5191     4.0601 
   H  85    2.1115     5.9015     2.5559     5.1725     4.0751     4.0841 
   H  86    2.2901     5.4428     2.3716     4.8212     4.0601     3.5191 
   H  87    1.5201     4.6842     1.4956     4.0019     3.1880     2.8441 
   H  88    4.6841     1.5200     4.0018     1.4955     2.8441     3.1878 

              C  61      C  62      C  63      C  64      H  65      H  66
              ------------------------------------------------------------------
   C  61    0.0000 
   C  62    4.3589     0.0000 
   C  63    4.3589     3.4641     0.0000 
   C  64    3.4641     4.3589     6.5574     0.0000 
   H  65    5.7415     8.9210    10.0650     4.8212     0.0000 
   H  66    9.3512     5.0105     6.8429     8.8162    13.6200     0.0000 
   H  67    6.7454    10.3602    11.0991     6.4532     1.7531    15.1789 
   H  68   10.5953     6.3696     7.5119    10.4119    15.1789     1.7531 
   H  69    6.3837    10.6135    10.4191     7.5393     4.0334    15.6172 
   H  70   10.3732     6.7673     6.4582    11.1217    15.6172     4.0334 
   H  71    2.6200     2.7430     4.8212     1.7733     6.1810     7.5498 
   H  72    2.7430     2.6200     1.7732     4.8212     8.3506     7.1371 
   H  73    8.9184     5.7565     4.8092    10.0770    14.3604     4.5797 
   H  74    7.9278     4.6843     3.9659     9.0036    13.3122     4.1386 
   H  75    5.0133     9.3564     8.8053     6.8660     4.5797    14.3605 
   H  76    3.9793     8.3040     7.9210     5.8352     4.1386    13.3122 
   H  77    5.8193     2.2901     2.7431     6.6018    10.9844     4.1078 
   H  78    1.8397     5.9770     6.1647     3.6200     4.1077    10.9845 
   H  79    3.5191     1.4158     4.2101     2.9436     7.5499     6.1810 
   H  80    1.4158     3.5191     2.9435     4.2100     7.1371     8.3507 
   H  81    0.6201     4.8708     4.4726     4.0130     5.8080     9.8315 
   H  82    4.8707     0.6200     4.0130     4.4726     9.1610     4.5826 
   H  83    3.8121     4.9753     7.1345     0.6200     4.3206     9.3688 
   H  84    4.0130     4.3318     6.8179     0.6201     5.1928     8.5440 
   H  85    4.9753     3.8122     0.6201     7.1346    10.6849     6.7129 
   H  86    4.3318     4.0130     0.6200     6.8179    10.0724     7.4443 
   H  87    3.7436     3.1995     0.6200     5.9890     9.4451     7.0255 
   H  88    3.1994     3.7436     5.9889     0.6201     5.3470     8.2731 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68   16.6905     0.0000 
   H  69    2.8788    16.9479     0.0000 
   H  70   16.9479     2.8787    16.7128     0.0000 
   H  71    7.6553     9.0352     8.1822     9.4874     0.0000 
   H  72    9.4668     8.1601     9.0465     7.6666     3.1269     0.0000 
   H  73   15.5992     4.0401    15.1811     1.7750     8.3606     6.1777 
   H  74   14.5746     4.0299    14.2366     2.4984     7.2903     5.1994 
   H  75    4.0402    15.5992     1.7750    15.1811     7.1506     7.5454 
   H  76    4.0300    14.5745     2.4984    14.2366     6.0768     6.5767 
   H  77   12.3122     4.9405    12.2010     4.6384     4.9003     3.2380 
   H  78    4.9405    12.3122     4.6384    12.2011     3.6740     4.5826 
   H  79    9.0353     7.6553     9.4875     8.1822     1.3800     2.8059 
   H  80    8.1601     9.4667     7.6666     9.0466     2.8059     1.3800 
   H  81    6.6639    11.0236     6.0466    10.6666     3.2401     3.0000 
   H  82   10.6553     6.0353    11.0429     6.6884     2.9999     3.2400 
   H  83    5.9953    10.9831     7.2741    11.7350     2.3825     5.3850 
   H  84    6.8721    10.1803     8.0945    11.0458     2.0000     5.1242 
   H  85   11.7123     7.2451    10.9897     5.9979     5.3850     2.3826 
   H  86   11.0217     8.0662    10.1857     6.8746     5.1242     2.0000 
   H  87   10.4868     7.8188     9.8546     6.9434     4.2731     1.1752 
   H  88    6.9364     9.8464     7.8446    10.5091     1.1751     4.2730 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    1.0738     0.0000 
   H  75   13.6012    12.6894     0.0000 
   H  76   12.6893    11.7538     1.0739     0.0000 
   H  77    3.4771     2.4033    10.7578     9.7641     0.0000 
   H  78   10.7578     9.7642     3.4770     2.4032     7.6200     0.0000 
   H  79    7.1506     6.0768     8.3607     7.2902     3.6739     4.9004 
   H  80    7.5454     6.5768     6.1777     5.1994     4.5826     3.2380 
   H  81    9.1557     8.1949     4.5814     3.5850     6.1810     1.7320 
   H  82    5.8272     4.7693     9.8384     8.7777     2.4522     6.4201 
   H  83   10.6969     9.6235     6.7390     5.7423     7.2216     3.6727 
   H  84   10.0869     9.0138     7.4682     6.4437     6.6131     4.2400 
   H  85    4.3053     3.5309     9.3566     8.4914     2.6913     6.7754 
   H  86    5.1767     4.4060     8.5305     7.6902     3.3533     6.0828 
   H  87    5.3376     4.4450     8.2637     7.3587     2.9283     5.5562 
   H  88    9.4571     8.3837     7.0454     5.9911     5.9821     3.6727 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    3.1269     0.0000 
   H  81    4.1078     1.6200     0.0000 
   H  82    1.6199     4.1077     5.4053     0.0000 
   H  83    3.5607     4.6900     4.3170     5.0752     0.0000 
   H  84    2.9435     4.6469     4.5802     4.3589     0.8769     0.0000 
   H  85    4.6901     3.5607     5.0753     4.3171     7.7183     7.3747 
   H  86    4.6469     2.9435     4.3589     4.5801     7.3746     7.1230 
   H  87    3.7712     2.3279     3.8755     3.7870     6.5574     6.2731 
   H  88    2.3279     3.7711     3.7869     3.8754     1.2400     0.8769 

              H  85      H  86      H  87      H  88
              --------------------------------------------
   H  85    0.0000 
   H  86    0.8768     0.0000 
   H  87    1.2400     0.8768     0.0000 
   H  88    6.5574     6.2730     5.4317     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
   S   4    0.0000000000
  Na   5    0.0000000000
  Na   6    0.0000000000
  Na   7    0.0000000000
  Na   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   O  13   -1.0000000000
   O  14   -1.0000000000
   O  15    0.0000000000
   O  16    0.0000000000
   O  17    0.0000000000
   O  18    0.0000000000
   O  19   -1.0000000000
   O  20   -1.0000000000
   O  21    0.0000000000
   O  22    0.0000000000
   O  23    0.0000000000
   O  24    0.0000000000
   N  25    0.0000000000
   N  26    0.0000000000
   N  27    0.0000000000
   N  28    0.0000000000
   N  29    0.0000000000
   N  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  36    0.0000000000
   C  37    0.0000000000
   C  38    0.0000000000
   C  39    0.0000000000
   C  40    0.0000000000
   C  41    0.0000000000
   C  42    0.0000000000
   C  43    0.0000000000
   C  44    0.0000000000
   C  45    0.0000000000
   C  46    0.0000000000
   C  47    0.0000000000
   C  48    0.0000000000
   C  49    0.0000000000
   C  50    0.0000000000
   C  51    0.0000000000
   C  52    0.0000000000
   C  53    0.0000000000
   C  54    0.0000000000
   C  55    0.0000000000
   C  56    0.0000000000
   C  57    0.0000000000
   C  58    0.0000000000
   C  59    0.0000000000
   C  60    0.0000000000
   C  61    0.0000000000
   C  62    0.0000000000
   C  63    0.0000000000
   C  64    0.0000000000
   H  65    0.0000000000
   H  66    0.0000000000
   H  67    0.0000000000
   H  68    0.0000000000
   H  69    0.0000000000
   H  70    0.0000000000
   H  71    0.0000000000
   H  72    0.0000000000
   H  73    0.0000000000
   H  74    0.0000000000
   H  75    0.0000000000
   H  76    0.0000000000
   H  77    0.0000000000
   H  78    0.0000000000
   H  79    0.0000000000
   H  80    0.0000000000
   H  81    0.0000000000
   H  82    0.0000000000
   H  83    0.0000000000
   H  84    0.0000000000
   H  85    0.0000000000
   H  86    0.0000000000
   H  87    0.0000000000
   H  88    0.0000000000


BOND ANGLES
  13    1   15   O-  Sac   O2     90.000
  13    1   16   O-  Sac   O2     90.000
  13    1   35   O-  Sac   C2    179.974
  15    1   16   O2  Sac   O2    179.974
  15    1   35   O2  Sac   C2     90.000
  16    1   35   O2  Sac   C2     90.000
  14    2   17   O-  Sac   O2     90.003
  14    2   18   O-  Sac   O2     90.000
  14    2   36   O-  Sac   C2    179.974
  17    2   18   O2  Sac   O2    179.974
  17    2   36   O2  Sac   C2     90.000
  18    2   36   O2  Sac   C2     89.997
  19    3   23   O-  Sac   O2     90.000
  19    3   24   O-  Sac   O2     89.997
  19    3   47   O-  Sac  Car    179.974
  23    3   24   O2  Sac   O2    179.974
  23    3   47   O2  Sac  Car     89.995
  24    3   47   O2  Sac  Car     90.008
  20    4   21   O-  Sac   O2     90.000
  20    4   22   O-  Sac   O2     89.995
  20    4   48   O-  Sac  Car    179.974
  21    4   22   O2  Sac   O2    179.974
  21    4   48   O2  Sac  Car     90.005
  22    4   48   O2  Sac  Car     90.000
  55   11   63  Car   O3   C3    119.998
  56   12   64  Car   O3   C3    120.001
  29   25   42  Npl   N2   C2    120.001
  30   26   41  Npl   N2   C2    120.001
  37   27   73  Car  Npl   HC    120.007
  37   27   74  Car  Npl   HC    119.995
  73   27   74   HC  Npl   HC    119.999
  38   28   75  Car  Npl   HC    120.000
  38   28   76  Car  Npl   HC    120.004
  75   28   76   HC  Npl   HC    119.997
  25   29   53   N2  Npl  Car    120.001
  25   29   77   N2  Npl   HC    119.998
  53   29   77  Car  Npl   HC    120.001
  26   30   54   N2  Npl  Car    119.998
  26   30   78   N2  Npl   HC    120.002
  54   30   78  Car  Npl   HC    120.000
  33   31   38  Car  Car  Car    120.884
  33   31   43  Car  Car   C2    120.001
  38   31   43  Car  Car   C2    119.116
  34   32   37  Car  Car  Car    120.886
  34   32   44  Car  Car   C2    119.999
  37   32   44  Car  Car   C2    119.115
  31   33   39  Car  Car   C2    120.001
  31   33   46  Car  Car  Car    120.879
  39   33   46   C2  Car  Car    119.120
  32   34   40  Car  Car   C2    120.001
  32   34   45  Car  Car  Car    120.880
  40   34   45   C2  Car  Car    119.119
   1   35   40  Sac   C2   C2    120.001
   1   35   42  Sac   C2   C2    120.001
  40   35   42   C2   C2   C2    119.999
   2   36   39  Sac   C2   C2    119.999
   2   36   41  Sac   C2   C2    120.001
  39   36   41   C2   C2   C2    120.001
  27   37   32  Npl  Car  Car    120.227
  27   37   49  Npl  Car  Car    120.217
  32   37   49  Car  Car  Car    119.556
  28   38   31  Npl  Car  Car    120.219
  28   38   50  Npl  Car  Car    120.227
  31   38   50  Car  Car  Car    119.554
  33   39   36  Car   C2   C2    119.999
  33   39   65  Car   C2   HC    120.001
  36   39   65   C2   C2   HC    120.001
  34   40   35  Car   C2   C2    120.001
  34   40   66  Car   C2   HC    119.997
  35   40   66   C2   C2   HC    120.002
  26   41   36   N2   C2   C2    120.001
  26   41   43   N2   C2   C2    119.999
  36   41   43   C2   C2   C2    120.001
  25   42   35   N2   C2   C2    119.999
  25   42   44   N2   C2   C2    120.001
  35   42   44   C2   C2   C2    120.001
  10   43   31   O2   C2  Car    120.001
  10   43   41   O2   C2   C2    120.001
  31   43   41  Car   C2   C2    119.999
   9   44   32   O2   C2  Car    119.999
   9   44   42   O2   C2   C2    120.001
  32   44   42  Car   C2   C2    120.001
  34   45   47  Car  Car  Car    119.559
  34   45   68  Car  Car   HC    120.217
  47   45   68  Car  Car   HC    120.224
  33   46   48  Car  Car  Car    119.563
  33   46   67  Car  Car   HC    120.214
  48   46   67  Car  Car   HC    120.223
   3   47   45  Sac  Car  Car    120.215
   3   47   49  Sac  Car  Car    120.224
  45   47   49  Car  Car  Car    119.561
   4   48   46  Sac  Car  Car    120.223
   4   48   50  Sac  Car  Car    120.219
  46   48   50  Car  Car  Car    119.558
  37   49   47  Car  Car  Car    119.556
  37   49   70  Car  Car   HC    120.220
  47   49   70  Car  Car   HC    120.223
  38   50   48  Car  Car  Car    119.563
  38   50   69  Car  Car   HC    120.217
  48   50   69  Car  Car   HC    120.221
  52   51   57  Car  Car  Car    120.001
  52   51   59  Car  Car  Car    120.001
  57   51   59  Car  Car  Car    119.998
  51   52   58  Car  Car  Car    120.001
  51   52   60  Car  Car  Car    119.999
  58   52   60  Car  Car  Car    120.001
  29   53   55  Npl  Car  Car    119.999
  29   53   62  Npl  Car  Car    120.001
  55   53   62  Car  Car  Car    120.001
  30   54   56  Npl  Car  Car    120.001
  30   54   61  Npl  Car  Car    119.998
  56   54   61  Car  Car  Car    120.001
  11   55   53   O3  Car  Car    120.001
  11   55   57   O3  Car  Car    119.998
  53   55   57  Car  Car  Car    120.001
  12   56   54   O3  Car  Car    120.001
  12   56   58   O3  Car  Car    120.001
  54   56   58  Car  Car  Car    119.999
  51   57   55  Car  Car  Car    119.998
  51   57   72  Car  Car   HC    120.002
  55   57   72  Car  Car   HC    120.000
  52   58   56  Car  Car  Car    120.001
  52   58   71  Car  Car   HC    119.997
  56   58   71  Car  Car   HC    120.002
  51   59   62  Car  Car  Car    120.001
  51   59   79  Car  Car   HC    119.998
  62   59   79  Car  Car   HC    120.001
  52   60   61  Car  Car  Car    119.999
  52   60   80  Car  Car   HC    120.001
  61   60   80  Car  Car   HC    120.001
  54   61   60  Car  Car  Car    120.001
  54   61   81  Car  Car   HC    119.997
  60   61   81  Car  Car   HC    120.002
  53   62   59  Car  Car  Car    120.001
  53   62   82  Car  Car   HC    120.002
  59   62   82  Car  Car   HC    119.998
  11   63   85   O3   C3   HC     90.001
  11   63   86   O3   C3   HC    179.974
  11   63   87   O3   C3   HC     90.004
  85   63   86   HC   C3   HC     89.995
  85   63   87   HC   C3   HC    179.974
  86   63   87   HC   C3   HC     90.000
  12   64   83   O3   C3   HC     89.999
  12   64   84   O3   C3   HC    179.974
  12   64   88   O3   C3   HC     89.996
  83   64   84   HC   C3   HC     90.005
  83   64   88   HC   C3   HC    179.974
  84   64   88   HC   C3   HC     90.000


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