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(2R,3R)-2,3-dihydroxybutanedioic acid; 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
(2R,3R)-2,3-dihydroxybutanedioic acid; 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol ID: AN-40141
CAS:56392-17-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC(O)CNC(C)C)c1ccc(CCOC)cc1.O(CC(O)CNC(C)C)c1ccc(CCOC)cc1.O[C@H]([C@@H](O)C(=O)O)C(=O)O	441308
FORMULA: C34H56N2O12
MASS: 684.8146
EXACT MASS: 684.3833252
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    8.6572     0.0000 
   O   3    2.0000     9.4439     0.0000 
   O   4    8.2889     2.0000     8.6572     0.0000 
   O   5    5.5678     9.5974     7.5498    10.3861     0.0000 
   O   6   10.9445     5.5678    12.4909     7.5498     8.6572     0.0000 
   O   7    9.9729     7.4426     9.1640     5.4472    14.1104    12.9951 
   O   8   12.0782    10.0146    10.9728     8.0357    16.5688    15.5811 
   O   9    9.1133     8.5295     7.9732     6.5599    13.8093    13.9367 
   O  10   12.9727     9.4304    12.1166     7.5639    16.9981    14.9470 
   O  11   10.7580     9.9394     9.5003     7.9418    15.5364    15.4361 
   O  12   11.5156     7.7390    10.8226     5.8457    15.3379    13.2805 
   N  13   10.0118     3.4641    10.1230     2.0000    12.3854     8.8882 
   N  14    3.4641     8.5825     2.0000     7.4444     8.8882    12.4296 
   C  15    2.6457     7.9711     1.7320     7.0213     7.9372    11.5488 
   C  16   10.0178     2.6458    10.3245     1.7321    11.9381     7.9373 
   C  17    1.7320     8.4441     1.0000     7.6852     7.2111    11.5818 
   C  18    9.1973     1.7320     9.6348     1.0000    10.9432     7.2111 
   C  19    4.3589     8.3002     3.0000     6.9752     9.6437    12.5192 
   C  20   10.9087     4.3589    10.9197     3.0000    13.3852     9.6437 
   C  21    1.0000     8.0114     1.7320     7.4795     6.2450    10.7712 
   C  22    9.3654     1.0000     9.9975     1.7320    10.5770     6.2450 
   C  23    5.1962     9.0562     3.6056     7.6009    10.5830    13.4481 
   C  24    4.5826     7.3492     3.6055     5.9808     9.5394    11.7408 
   C  25   11.0399     5.1962    10.8683     3.6056    13.8940    10.5830 
   C  26   11.7423     4.5826    11.8373     3.6055    13.9300     9.5394 
   C  27    1.0000     8.4158     3.0000     8.2817     4.5826    10.2305 
   C  28    9.0037     1.0000     9.9653     3.0000     9.3397     4.5826 
   C  29    9.9653     3.0000    11.2048     5.0000     9.1362     2.6457 
   C  30    3.0000     8.2817     5.0000     8.6224     2.6457     8.9679 
   C  31   10.5559     4.0000    11.9024     6.0000     9.1973     1.7320 
   C  32    4.0000     8.3944     6.0000     8.9569     1.7320     8.4441 
   C  33    1.7320     9.1973     3.6055     9.1842     4.0000    10.5559 
   C  34    8.4441     1.7320     9.5678     3.6055     8.3944     4.0000 
   C  35    1.7320     7.4795     3.6055     7.4634     4.3589     9.2617 
   C  36    9.9975     1.7320    10.9631     3.6055    10.1051     4.3589 
   C  37    2.6457     9.1362     4.5826     9.3397     3.0000     9.9653 
   C  38    8.9679     2.6457    10.2305     4.5826     8.2817     3.0000 
   C  39    2.6457     7.4042     4.5826     7.6539     3.4641     8.5825 
   C  40   10.4437     2.6457    11.5460     4.5826    10.0117     3.4641 
   C  41    4.5826     9.3397     6.5574     9.9494     1.0000     9.0037 
   C  42   10.2305     4.5826    11.7005     6.5574     8.4158     1.0000 
   C  43    6.2450    10.5771     8.1854    11.3858     1.0001     9.3655 
   C  44   10.7712     6.2450    12.4201     8.1853     8.0114     1.0000 
   C  45   10.4976     8.4411     9.5247     6.4446    14.8608    13.9904 
   C  46   11.4953     9.0240    10.5196     7.0507    15.8046    14.5915 
   C  47   10.0993     8.9405     8.9730     6.9435    14.7187    14.4365 
   C  48   11.9728     8.7036    11.1296     6.7847    16.0310    14.2560 
   H  49    2.4059     7.4724     2.0295     6.6278     7.4664    10.9376 
   H  50    3.1512     7.5446     2.3451     6.5001     8.2566    11.3578 
   H  51   10.2778     2.4059    10.6866     2.0295    11.9061     7.4664 
   H  52   10.6222     3.1512    10.8922     2.3451    12.5394     8.2566 
   H  53    2.5045     8.8841     0.9341     7.9553     8.0388    12.2928 
   H  54    8.5302     1.0828     9.0941     0.9341    10.0984     6.6500 
   H  55    4.3318     8.8954     2.7430     7.5926     9.7593    13.0170 
   H  56   10.4065     4.3318    10.3584     2.7431    13.0744     9.7593 
   H  57    3.5191     9.1930     1.7732     8.0642     9.0479    12.9548 
   H  58    9.4948     3.5191     9.5473     1.7732    12.0745     9.0479 
   H  59    1.0813     7.6066     2.3451     7.2077     5.7557    10.1812 
   H  60    1.5968     7.4956     2.0295     6.8930     6.5415    10.5006 
   H  61    9.7144     1.0813    10.4375     2.3451    10.6063     5.7557 
   H  62    9.9402     1.5968    10.5175     2.0295    11.1899     6.5415 
   H  63   11.4245     4.0019    11.6149     3.1879    13.4254     8.9203 
   H  64   12.2717     4.8212    12.4127     4.0601    14.2926     9.5270 
   H  65   12.0837     5.1724    12.0875     4.0751    14.4438    10.1586 
   H  66   11.6508     5.5323    11.4883     4.0751    14.4214    10.8018 
   H  67   11.1655     5.7415    10.8825     4.0601    14.2356    11.1707 
   H  68   10.4301     4.9156    10.2483     3.1879    13.3745    10.3966 
   H  69    4.0019     7.1697     3.1879     5.9424     8.9203    11.3489 
   H  70    4.8212     6.7666     4.0601     5.3653     9.5270    11.2758 
   H  71    5.1724     7.5754     4.0751     6.0826    10.1586    12.1518 
   H  72    5.5323     8.6813     4.0751     7.1502    10.8018    13.2392 
   H  73    5.7415     9.5474     4.0601     8.0270    11.1707    14.0289 
   H  74    4.9156     9.4568     3.1879     8.0741    10.3966    13.6819 
   H  75    2.6200     9.7583     0.6200     8.8603     8.1660    12.9954 
   H  76    8.2702     2.6200     8.4945     0.6200    10.6949     8.1660 
   H  77    4.5875     8.3080     6.5860     9.0063     1.4155     7.9886 
   H  78    3.9399     7.7744     5.9239     8.3529     2.1829     7.9699 
   H  79   11.0889     4.5875    12.4713     6.5860     9.4913     1.4156 
   H  80   10.9771     3.9399    12.2600     5.9239     9.7930     2.1829 
   H  81    1.8397     9.7695     3.4849     9.6935     4.3433    11.1696 
   H  82    7.8242     1.8397     8.9565     3.4849     7.9285     4.3433 
   H  83    1.8397     7.0023     3.4849     6.8958     4.8708     9.1219 
   H  84   10.3745     1.8397    11.2530     3.4849    10.6833     4.8708 
   H  85    3.1408     9.6762     5.0104     9.9312     2.7431    10.2531 
   H  86    8.7174     3.1408    10.0734     5.0104     7.7341     2.7431 
   H  87    3.1408     6.8715     5.0104     7.2262     3.5192     7.9734 
   H  88   11.0636     3.1408    12.1607     5.0104    10.5398     3.5192 
   H  89    9.6788     4.0629    11.1170     6.0147     8.1169     1.5968 
   H  90    9.8755     4.8384    11.4103     6.7706     7.8388     1.0813 
   H  91    4.0630     9.4461     6.0148     9.9327     1.5967     9.4397 
   H  92    4.8384     9.9594     6.7706    10.5536     1.0813     9.5281 
   H  93   10.1566     5.8322    11.8004     7.7373     7.5293     1.1766 
   H  94   10.7093     6.7056    12.4165     8.6142     7.6494     1.6200 
   H  95   11.3863     6.6898    13.0398     8.6545     8.5114     1.1766 
   H  96    5.8322    10.7129     7.7373    11.4184     1.1767     9.7966 
   H  97    6.7056    11.1863     8.6142    12.0055     1.6200     9.8300 
   H  98    6.6898    10.4763     8.6545    11.3868     1.1766     8.9566 
   H  99   10.7838     8.1777     9.9021     6.1964    14.9818    13.7432 
   H 100   12.1142     9.4206    11.1370     7.4692    16.3932    14.9856 
   H 101    9.3530     7.1208     8.5580     5.1211    13.5197    12.6430 
   H 102   12.6931    10.4033    11.5928     8.4421    17.1493    15.9702 
   H 103    8.9213     8.9308     7.6726     6.9856    13.7736    14.2730 
   H 104   13.2989     9.3293    12.5149     7.5203    17.1763    14.7998 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.6457     0.0000 
   O   9    2.0000     2.9999     0.0000 
   O  10    3.0000     2.0000     4.3589     0.0000 
   O  11    2.6457     1.7320     1.7320     3.6055     0.0000 
   O  12    1.7321     2.6458     3.6055     1.7320     3.6056     0.0000 
   N  13    4.6166     6.9435     6.2187     6.0706     7.2603     4.4511 
   N  14    7.2175     8.9730     5.9736    10.1452     7.5079     8.9017 
   C  15    7.5387     9.5003     6.5134    10.5197     8.1307     9.1641 
   C  16    5.5832     7.9418     7.1086     7.0507     8.2203     5.4472 
   C  17    8.5309    10.4976     7.5079    11.5156     9.1133    10.1452 
   C  18    5.9458     8.4411     7.2603     7.7390     8.5295     6.0706 
   C  19    6.2567     7.9731     4.9738     9.1640     6.5133     7.9558 
   C  20    4.4869     6.5599     6.2843     5.4472     7.1086     3.9538 
   C  21    8.9730    11.0878     8.1307    11.9728     9.7873    10.5197 
   C  22    6.9435     9.4399     8.2202     8.7036     9.5190     7.0507 
   C  23    6.1161     7.5386     4.5825     8.9016     5.9735     7.8457 
   C  24    5.5626     7.5078     4.5316     8.5309     6.1822     7.2175 
   C  25    3.6432     5.5832     5.5346     4.4511     6.2187     2.9618 
   C  26    5.3677     7.2603     7.2230     5.9458     7.9506     4.6165 
   C  27   10.4976    12.7131     9.7873    13.4919    11.4663    11.9728 
   C  28    8.4411    11.0069     9.5190    10.3823    10.9386     8.7036 
   C  29   10.4390    12.9951    11.5036    12.3090    12.9372    10.6523 
   C  30   11.7337    14.1104    11.2815    14.6803    12.9983    13.0701 
   C  31   11.4382    13.9904    12.4977    13.2805    13.9367    11.6333 
   C  32   12.4265    14.8608    12.0835    15.3379    13.8093    13.6956 
   C  33   11.4953    13.6955    10.7580    14.4905    12.4265    12.9727 
   C  34    9.0240    11.6332     9.9394    11.1343    11.4382     9.4304 
   C  35   10.0993    12.4265     9.5702    13.0701    11.2815    11.4954 
   C  36    8.9405    11.4382    10.1633    10.6523    11.5036     9.0240 
   C  37   12.0782    14.3634    11.4663    15.0571    13.1590    13.4919 
   C  38   10.0146    12.6171    10.9386    12.0761    12.4375    10.3823 
   C  39   10.7580    13.1590    10.3599    13.6956    12.0835    12.0783 
   C  40    9.9394    12.4375    11.1424    11.6333    12.4977    10.0146 
   C  41   13.3926    15.8046    12.9983    16.3155    14.7187    14.6803 
   C  42   12.0005    14.5915    12.9372    13.9840    14.4365    12.3090 
   C  43   15.0681    17.5063    14.7187    17.9689    16.4416    16.3156 
   C  44   13.6034    16.2158    14.4365    15.6714    15.9829    13.9840 
   C  45    1.0000     1.7320     1.7320     2.6458     1.7320     2.0000 
   C  46    1.7320     1.0000     2.6457     1.7321     2.0000     1.7321 
   C  47    1.7320     2.0000     1.0000     3.4641     1.0000     3.0000 
   C  48    2.0000     1.7321     3.4641     1.0000     3.0000     1.0000 
   H  49    7.5897     9.6733     6.7153    10.5869     8.3761     9.1661 
   H  50    6.9343     8.9394     5.9646     9.9208     7.6079     8.5510 
   H  51    6.1996     8.5370     7.7262     7.5908     8.8383     6.0167 
   H  52    5.6545     7.8916     7.2961     6.8570     8.3001     5.3253 
   H  53    8.2322    10.0470     7.0471    11.1827     8.5904     9.8954 
   H  54    6.3622     8.9318     7.4925     8.3736     8.8729     6.6729 
   H  55    6.7260     8.3092     5.3245     9.5881     6.7849     8.4408 
   H  56    3.9693     6.1673     5.7127     5.2111     6.6087     3.6215 
   H  57    7.6683     9.3062     6.3178    10.5591     7.7845     9.3708 
   H  58    4.1899     6.6208     5.6952     5.9123     6.8173     4.2326 
   H  59    9.0922    11.2976     8.3761    12.0891    10.0610    10.5869 
   H  60    8.3898    10.5459     7.6079    11.3897     9.2835     9.9208 
   H  61    7.5402    10.0150     8.8383     9.2218    10.1260     7.5908 
   H  62    6.9017     9.3240     8.3001     8.4662     9.5159     6.8570 
   H  63    5.6634     7.6939     7.4454     6.4681     8.2838     5.0644 
   H  64    5.9328     7.7278     7.8127     6.3149     8.4899     5.0831 
   H  65    5.1301     6.8554     7.0482     5.4439     7.6531     4.2124 
   H  66    4.0425     5.7592     5.9874     4.4339     6.5434     3.1135 
   H  67    3.1660     4.9823     5.1131     3.8345     5.6854     2.3502 
   H  68    3.3124     5.4723     5.1171     4.5534     5.9412     2.9360 
   H  69    6.0484     8.0764     5.1162     9.0353     6.7829     7.6685 
   H  70    5.1828     7.2736     4.3512     8.1752     6.0512     6.7934 
   H  71    5.1060     6.9479     3.9577     8.0425     5.5856     6.7931 
   H  72    5.4974     6.9693     3.9951     8.2965     5.4379     7.2265 
   H  73    6.1100     7.3250     4.4368     8.7923     5.7016     7.8410 
   H  74    6.7351     8.1153     5.1774     9.5087     6.5241     8.4651 
   H  75    8.9891    10.6831     7.6914    11.9070     9.1641    10.6749 
   H  76    4.8295     7.4245     5.9534     7.0003     7.3228     5.2748 
   H  77   12.7062    15.1795    12.4475    15.5861    14.1776    13.9235 
   H  78   11.9275    14.3907    11.6515    14.8190    13.3813    13.1643 
   H  79   12.0146    14.5532    13.1000    13.8035    14.5269    12.1703 
   H  80   11.3237    13.8394    12.4694    13.0488    13.8616    11.4285 
   H  81   11.7837    13.9161    10.9530    14.7834    12.5957    13.2990 
   H  82    8.8134    11.4436     9.6206    11.0488    11.1622     9.3293 
   H  83    9.4875    11.8303     8.9915    12.4550    10.7084    10.8767 
   H  84    8.6744    11.1205     9.9923    10.2501    11.2705     8.6536 
   H  85   12.6931    14.9672    12.0609    15.6738    13.7481    14.1111 
   H  86   10.4033    13.0234    11.2405    12.5495    12.7769    10.8438 
   H  87   10.5959    13.0505    10.3124    13.4998    12.0428    11.8559 
   H  88   10.2858    12.7404    11.5602    11.8524    12.8716    10.2683 
   H  89   11.4475    14.0499    12.3493    13.4885    13.8623    11.8017 
   H  90   12.1881    14.8002    13.0388    14.2684    14.5750    12.5764 
   H  91   13.1487    15.5166    12.6721    16.0958    14.3835    14.4835 
   H  92   13.9086    16.2932    13.4589    16.8457    15.1725    15.2221 
   H  93   13.1284    15.7514    13.9129    15.2609    15.4769    13.5620 
   H  94   14.0032    16.6273    14.7719    16.1353    16.3435    14.4378 
   H  95   14.0895    16.6902    14.9674    16.0952    16.4966    14.4202 
   H  96   14.9073    17.3062    14.4801    17.8343    16.1951    16.2004 
   H  97   15.6645    18.0909    15.2882    18.5723    17.0080    16.9230 
   H  98   15.2524    17.7259    14.9792    18.1237    16.7073    16.4533 
   H  99    0.8743     1.8397     2.2901     2.2146     2.2901     1.3800 
   H 100    2.2901     0.8743     3.2380     1.2347     2.3716     1.8397 
   H 101    0.6200     3.1407     1.7732     3.6200     2.8292     2.2901 
   H 102    3.1408     0.6201     3.6200     1.7732     2.2901     2.8292 
   H 103    2.6200     3.3533     0.6201     4.8708     1.8397     4.2101 
   H 104    3.3533     2.6200     4.8707     0.6200     4.2100     1.8396 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    8.6573     0.0000 
   C  15    8.4159     1.0000     0.0000 
   C  16    1.0000     9.0038     8.6573     0.0000 
   C  17    9.1974     1.7320     1.0000     9.3655     0.0000 
   C  18    1.7321     8.4441     8.0114     1.0001     8.6572     0.0000 
   C  19    8.0114     1.0001     1.7321     8.4441     2.6458     7.9711 
   C  20    1.0000     9.3655     9.1974     1.7320    10.0178     2.6458 
   C  21    9.1363     2.6457     1.7320     9.1974     1.0000     8.4158 
   C  22    2.6458     8.9679     8.4441     1.7321     9.0037     1.0000 
   C  23    8.4441     1.7321     2.6458     8.9679     3.4641     8.5824 
   C  24    7.0213     1.7321     2.0000     7.4444     3.0000     6.9752 
   C  25    1.7320     9.1974     9.1363     2.6457    10.0118     3.4641 
   C  26    1.7320    10.3245    10.1230     2.0000    10.9197     3.0000 
   C  27   10.1052     4.3589     3.4641    10.0118     2.6457     9.1362 
   C  28    4.3589     9.2617     8.5825     3.4641     8.9679     2.6457 
   C  29    6.2450    10.7712     9.9950     5.2915    10.2305     4.5826 
   C  30   10.5771     6.2450     5.2915    10.2954     4.5826     9.3397 
   C  31    7.2111    11.5818    10.7712     6.2450    10.9445     5.5678 
   C  32   10.9433     7.2111     6.2450    10.5771     5.5678     9.5974 
   C  33   11.0399     5.1961     4.3589    10.9087     3.4641    10.0117 
   C  34    5.1962     9.0562     8.3003     4.3589     8.5825     3.4641 
   C  35    9.3398     4.5826     3.6055     9.1843     3.0000     8.2817 
   C  36    4.5826    10.2305     9.5678     3.6056     9.9653     3.0000 
   C  37   11.2587     6.0827     5.1961    11.0399     4.3589    10.1051 
   C  38    6.0828     9.8557     9.0562     5.1962     9.2617     4.3589 
   C  39    9.5975     5.5678     4.5826     9.3398     4.0000     8.3944 
   C  40    5.5678    10.9445    10.2305     4.5826    10.5559     4.0000 
   C  41   11.9381     7.9372     7.0000    11.5602     6.2450    10.5770 
   C  42    7.9373    11.5488    10.6890     7.0000    10.7712     6.2450 
   C  43   13.3853     9.6437     8.7178    12.9339     7.9373    11.9381 
   C  44    9.6437    12.5192    11.6022     8.7178    11.5488     7.9372 
   C  45    5.5832     7.5387     7.9732     6.5599     8.9730     6.9435 
   C  46    5.9458     8.5309     8.9730     6.9435     9.9729     7.4426 
   C  47    6.3129     6.9734     7.5079     7.2603     8.5036     7.5427 
   C  48    5.4472     9.1641     9.5247     6.4446    10.5197     7.0507 
   H  49    8.1171     1.5967     0.6200     8.2971     1.0813     7.6066 
   H  50    7.8390     1.0812     0.6200     8.1108     1.5968     7.4956 
   H  51    1.5967     9.4397     9.0455     0.6200     9.7144     1.0813 
   H  52    1.0812     9.5280     9.2130     0.6199     9.9402     1.5968 
   H  53    9.3336     1.0828     0.9341     9.5883     0.8500     8.9454 
   H  54    2.5045     8.0359     7.5237     1.8500     8.1037     0.8500 
   H  55    8.6265     0.8743     1.8397     9.0640     2.6008     8.5890 
   H  56    0.8743     8.7755     8.6318     1.8397     9.4685     2.6009 
   H  57    9.2628     0.6200     1.4158     9.6198     1.8397     9.0639 
   H  58    0.6201     8.0538     7.8335     1.4158     8.6317     1.8397 
   H  59    8.9393     3.1512     2.1828     8.9368     1.5967     8.1170 
   H  60    8.5271     2.4059     1.4155     8.6051     1.0812     7.8389 
   H  61    3.1512     9.4786     8.9196     2.1829     9.4397     1.5967 
   H  62    2.4059     9.4212     8.9361     1.4155     9.5280     1.0812 
   H  63    1.5200    10.1749     9.9163     1.4955    10.6782     2.4825 
   H  64    2.2900    10.9228    10.7036     2.3715    11.4870     3.3533 
   H  65    2.1114    10.5087    10.3627     2.5558    11.1903     3.5506 
   H  66    2.1114     9.8135     9.7563     2.9083    10.6312     3.8121 
   H  67    2.2901     9.1467     9.1532     3.2380    10.0581     4.0131 
   H  68    1.5200     8.5818     8.5163     2.5121     9.3924     3.1995 
   H  69    7.1406     1.5201     1.4956     7.4856     2.4825     6.9423 
   H  70    6.4090     2.2901     2.3716     6.8246     3.3533     6.3585 
   H  71    6.9555     2.1115     2.5559     7.4548     3.5506     7.0627 
   H  72    7.9061     2.1115     2.9083     8.4632     3.8121     8.1200 
   H  73    8.7591     2.2901     3.2380     9.3318     4.0131     8.9965 
   H  74    8.9927     1.5201     2.5121     9.4862     3.1995     9.0636 
   H  75   10.2369     1.7732     1.8396    10.4954     1.4158     9.8493 
   H  76    1.7733     7.1686     6.8198     1.8397     7.5427     1.4158 
   H  77   11.0033     7.7334     6.7558    10.5843     6.1177     9.5941 
   H  78   10.3426     6.9829     5.9981     9.9652     5.3983     8.9836 
   H  79    7.7334    12.1834    11.3645     6.7558    11.5195     6.1176 
   H  80    6.9829    11.8511    11.0700     5.9981    11.2904     5.3983 
   H  81   11.5210     5.2330     4.4726    11.4225     3.5192    10.5398 
   H  82    5.2331     8.4812     7.7091     4.4727     7.9734     3.5192 
   H  83    8.7522     4.2029     3.2069     8.6221     2.7431     7.7341 
   H  84    4.2029    10.4222     9.8042     3.2069    10.2531     2.7431 
   H  85   11.8591     6.6018     5.7415    11.6249     4.8708    10.6833 
   H  86    6.6019     9.8196     8.9825     5.7415     9.1219     4.8708 
   H  87    9.1928     5.8193     4.8212     8.8886     4.3433     7.9285 
   H  88    5.8193    11.5376    10.8340     4.8212    11.1696     4.3433 
   H  89    7.4663    10.9375    10.0834     6.5507    10.1811     5.7556 
   H  90    8.2566    11.3577    10.4720     7.3455    10.5005     6.5414 
   H  91   11.9062     7.4664     6.5507    11.5777     5.7557    10.6063 
   H  92   12.5395     8.2566     7.3454    12.1714     6.5414    11.1899 
   H  93    9.2664    11.9046    10.9852     8.3630    10.9288     7.5458 
   H  94   10.1334    12.6143    11.6782     9.2231    11.5717     8.4157 
   H  95   10.0449    13.1342    12.2194     9.1009    12.1688     8.3562 
   H  96   13.4130     9.2664     8.3630    13.0039     7.5459    12.0140 
   H  97   14.0051    10.1333     9.2230    13.5515     8.4157    12.5553 
   H  98   13.3862    10.0449     9.1009    12.8932     8.3563    11.8941 
   H  99    5.1764     7.9324     8.3093     6.1673     9.3063     6.6208 
   H 100    6.2409     9.1469     9.5930     7.2407    10.5929     7.8005 
   H 101    4.5106     6.6205     6.9247     5.4392     7.9155     5.7031 
   H 102    7.2407     9.5930    10.1186     8.2407    11.1162     8.7937 
   H 103    6.7586     5.6764     6.2914     7.6262     7.2736     7.7278 
   H 104    5.9123    10.5591    10.8910     6.8699    11.8819     7.6155 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.6572     0.0000 
   C  21    3.4641    10.0118     0.0000 
   C  22    8.5824     3.4641     8.6572     0.0000 
   C  23    1.0000     9.0037     4.3589     9.2616     0.0000 
   C  24    1.0000     7.6852     3.6056     7.6009     1.7320     0.0000 
   C  25    8.4158     1.0000    10.1052     4.3589     8.6572     7.4795 
   C  26    9.6348     1.0000    10.8683     3.6056     9.9975     8.6572 
   C  27    5.1962    11.0399     1.7320     9.1973     6.0828     5.2915 
   C  28    9.0562     5.1962     8.4441     1.7320     9.8557     8.1321 
   C  29   10.6890     7.0000     9.5678     3.6055    11.5488     9.8168 
   C  30    7.0000    11.5602     3.6055     9.1842     7.9373     6.9282 
   C  31   11.5488     7.9373    10.2305     4.5826    12.4296    10.7000 
   C  32    7.9373    11.9381     4.5826     9.3397     8.8882     7.8102 
   C  33    6.0828    11.9851     2.6457    10.0177     6.9282     6.2450 
   C  34    8.9583     6.0828     7.9711     2.6457     9.8168     8.0849 
   C  35    5.2915    10.2954     2.0000     8.2889     6.2450     5.1962 
   C  36    9.9949     5.2915     9.4439     2.0000    10.7712     9.0562 
   C  37    6.9282    12.2279     3.4641    10.0117     7.8102     7.0000 
   C  38    9.8168     6.9282     8.5825     3.4641    10.7000     8.9714 
   C  39    6.2450    10.5771     3.0000     8.2817     7.2111     6.0828 
   C  40   10.7712     6.2450     9.9653     3.0000    11.5818     9.8557 
   C  41    8.7178    12.9338     5.2915    10.2953     9.6437     8.6602 
   C  42   11.6022     8.7178     9.9950     5.2915    12.5192    10.8040 
   C  43   10.4403    14.3850     7.0000    11.5602    11.3578    10.3923 
   C  44   12.6873    10.4403    10.6890     7.0000    13.6413    11.9617 
   C  45    6.5488     5.3845     9.5003     7.9418     6.2567     5.9735 
   C  46    7.5386     5.5832    10.4976     8.4411     7.2174     6.9733 
   C  47    5.9735     6.2187     9.1133     8.5295     5.5626     5.5208 
   C  48    8.1875     4.9490    10.9729     8.0357     7.9558     7.5387 
   H  49    2.1829     8.9368     1.4156     7.9885     3.1512     2.1943 
   H  50    1.4155     8.6051     2.1829     7.9699     2.4059     1.4332 
   H  51    8.9195     2.1829     9.4913     1.4156     9.4785     7.9198 
   H  52    8.9360     1.4155     9.7930     2.1829     9.4211     7.9385 
   H  53    2.0791    10.1010     1.8500     9.3724     2.7609     2.6782 
   H  54    7.6493     3.4601     7.7910     0.9341     8.3355     6.6691 
   H  55    0.6201     9.2628     3.5191     9.1930     0.8743     1.6200 
   H  56    8.0538     0.6200     9.4949     3.5192     8.3883     7.0866 
   H  57    1.4158     9.9591     2.8292     9.5862     1.8397     2.2901 
   H  58    7.3972     1.4158     8.6027     2.8292     7.8242     6.4089 
   H  59    3.8917     9.8433     0.6200     8.2970     4.8281     3.8981 
   H  60    3.1021     9.3974     0.6200     8.1107     4.0506     3.1102 
   H  61    9.1266     3.8917     9.0455     0.6200     9.8275     8.1523 
   H  62    8.9905     3.1021     9.2130     0.6200     9.6298     7.9997 
   H  63    9.5308     1.1766    10.5750     3.0148     9.9514     8.5412 
   H  64   10.2431     1.6199    11.4110     3.8242    10.6142     9.2627 
   H  65    9.7771     1.1766    11.1883     4.2048    10.0816     8.8153 
   H  66    9.0258     1.1766    10.7193     4.6403     9.2513     8.0937 
   H  67    8.3233     1.6200    10.2120     4.9340     8.4945     7.4171 
   H  68    7.8074     1.1766     9.4920     4.1517     8.0670     6.8663 
   H  69    1.1766     7.8629     3.0148     7.4994     2.1114     0.6200 
   H  70    1.6199     7.0866     3.8242     6.9951     2.2900     0.6200 
   H  71    1.1766     7.5544     4.2048     7.7509     1.5200     0.6201 
   H  72    1.1766     8.4378     4.6403     8.8349     0.6200     1.5200 
   H  73    1.6200     9.2664     4.9340     9.7106     0.6200     2.2901 
   H  74    1.1766     9.5763     4.1517     9.7092     0.6200     2.1114 
   H  75    2.7431    10.9972     2.2901    10.2649     3.2069     3.4849 
   H  76    6.6336     2.7431     7.4171     2.2901     7.2031     5.6339 
   H  77    8.4274    12.0021     5.1245     9.2737     9.3908     8.2506 
   H  78    7.6548    11.3388     4.3997     8.7201     8.6244     7.4596 
   H  79   12.1609     8.4274    10.7895     5.1245    13.0450    11.3160 
   H  80   11.7694     7.6548    10.6098     4.3997    12.6263    10.8942 
   H  81    6.1648    12.4546     2.8292    10.5748     6.9559     6.4222 
   H  82    8.4134     6.1648     7.3535     2.8292     9.2890     7.5592 
   H  83    4.8399     9.7018     1.7733     7.7818     5.8142     4.6695 
   H  84   10.1300     4.8399     9.7788     1.7733    10.8682     9.1713 
   H  85    7.4716    12.8313     4.0130    10.5657     8.3334     7.5792 
   H  86    9.8438     7.4716     8.3946     4.0130    10.7536     9.0353 
   H  87    6.4222    10.1809     3.3533     7.7693     7.4070     6.1648 
   H  88   11.3460     6.4222    10.5840     3.3533    12.1438    10.4215 
   H  89   10.9841     8.2783     9.4181     4.8262    11.8998    10.1841 
   H  90   11.4629     9.0739     9.6916     5.6192    12.3989    10.6988 
   H  91    8.2784    12.8960     4.8263    10.3816     9.1852     8.2754 
   H  92    9.0739    13.5339     5.6192    10.9141     9.9776     9.0712 
   H  93   12.0812    10.0929    10.0694     6.6343    13.0385    11.3642 
   H  94   12.8295    10.9510    10.6848     7.4970    13.7963    12.1381 
   H  95   13.2945    10.8121    11.3086     7.3995    14.2456    12.5613 
   H  96   10.0929    14.4108     6.6343    11.6846    10.9906    10.0966 
   H  97   10.9510    15.0049     7.4970    12.1711    11.8552    10.9336 
   H  98   10.8121    14.3859     7.3996    11.4680    11.7463    10.7158 
   H  99    6.9540     4.8985     9.7840     7.6207     6.7260     6.3178 
   H 100    8.1536     5.7904    11.1162     8.7937     7.8180     7.5932 
   H 101    5.6680     4.5172     8.3531     6.6907     5.5683     4.9540 
   H 102    8.5931     6.7829    11.7017     9.7882     8.1536     8.1251 
   H 103    4.6794     6.8643     7.9539     8.6717     4.1877     4.3512 
   H 104    9.5880     5.2111    12.3003     8.5578     9.3707     8.9155 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27   11.2587    11.8221     0.0000 
   C  28    6.0828     5.2915     8.6572     0.0000 
   C  29    7.9373     6.9282     9.4439     2.0000     0.0000 
   C  30   11.9381    12.2279     2.0000     8.2889     8.6572     0.0000 
   C  31    8.8882     7.8102     9.9653     3.0000     1.0000     9.0037 
   C  32   12.3854    12.5460     3.0000     8.2817     8.4158     1.0000 
   C  33   12.2279    12.7486     1.0000     9.3654     9.9975     1.7320 
   C  34    6.9282     6.2450     8.0114     1.0000     1.7320     7.4795 
   C  35   10.5771    11.0399     1.0000     7.6852     8.4441     1.7320 
   C  36    6.2450     5.1962     9.6348     1.0000     1.7320     9.1973 
   C  37   12.5460    12.9386     1.7320     9.1973     9.6348     1.0000 
   C  38    7.8102     7.0000     8.4441     1.7320     1.0000     7.6852 
   C  39   10.9433    11.2587     1.7320     7.4795     8.0114     1.0000 
   C  40    7.2111     6.0828     9.9975     1.7320     1.0000     9.3654 
   C  41   13.3852    13.5339     3.6055     9.1842     9.1973     1.7320 
   C  42    9.6437     8.6602     9.5678     3.6055     1.7320     8.4441 
   C  43   14.8932    14.9269     5.2915    10.2954    10.0118     3.4641 
   C  44   11.3578    10.3923     9.9950     5.2915     3.4641     8.5825 
   C  45    4.4869     6.2187    11.0878     9.4399    11.4382    12.4265 
   C  46    4.6166     6.3129    12.0782    10.0146    12.0005    13.3926 
   C  47    5.3677     7.0959    10.7580     9.9394    11.9379    12.2154 
   C  48    3.9538     5.5832    12.4935     9.6754    11.6333    13.6956 
   H  49    8.9393     9.8387     3.1022     8.0493     9.4181     4.8263 
   H  50    8.5271     9.5384     3.8917     8.2010     9.6916     5.6193 
   H  51    3.1512     2.1943    10.2151     3.1022     4.8263    10.3816 
   H  52    2.4059     1.4332    10.6267     3.8917     5.6193    10.9141 
   H  53   10.0105    11.0347     3.4601     9.4735    10.8345     5.4196 
   H  54    4.2217     3.8500     8.4139     2.0791     4.0771     8.5354 
   H  55    9.0033    10.2432     5.2330     9.6368    11.2404     7.1151 
   H  56    0.8743     1.6199    10.5734     5.2330     7.1151    11.1712 
   H  57    9.7695    10.9228     4.4726     9.8616    11.3460     6.4222 
   H  58    1.8397     2.2901     9.6255     4.4726     6.4222    10.1809 
   H  59    9.9968    10.6688     1.4156     7.9885     9.0402     3.1102 
   H  60    9.4855    10.2589     2.1829     7.9699     9.1756     3.8982 
   H  61    4.8281     3.8981     9.4913     1.4156     3.1102     9.3549 
   H  62    4.0506     3.1102     9.7930     2.1829     3.8982     9.8027 
   H  63    2.1114     0.6200    11.4597     4.6842     6.3082    11.7872 
   H  64    2.2900     0.6200    12.3229     5.4428     6.9559    12.6639 
   H  65    1.5200     0.6201    12.2053     5.9015     7.5483    12.6837 
   H  66    0.6200     1.5200    11.8583     6.3723     8.1613    12.5052 
   H  67    0.6200     2.2901    11.4363     6.6486     8.5255    12.2078 
   H  68    0.6200     2.1114    10.6615     5.8449     7.7565    11.3766 
   H  69    7.7317     8.8153     4.6842     7.9025     9.5154     6.3082 
   H  70    6.9079     8.0538     5.4428     7.5688     9.2891     6.9559 
   H  71    7.2715     8.5413     5.9015     8.4012    10.1473     7.5483 
   H  72    8.0670     9.4343     6.3723     9.5124    11.2572     8.1613 
   H  73    8.8603    10.2649     6.6486    10.3688    12.0927     8.5255 
   H  74    9.2513    10.5671     5.8449    10.2250    11.8656     7.7565 
   H  75   10.8894    11.9349     3.6200    10.3240    11.6321     5.6200 
   H  76    3.2069     3.4849     8.3377     3.6200     5.6200     8.8180 
   H  77   12.4939    12.5692     3.5889     8.1226     8.1171     1.5967 
   H  78   11.7997    11.9374     2.9561     7.6666     7.8389     1.0812 
   H  79    9.3908     8.2505    10.4727     3.5889     1.5967     9.4397 
   H  80    8.6244     7.4596    10.4208     2.9561     1.0812     9.5280 
   H  81   12.6640    13.2378     1.4158     9.9591    10.6143     2.2901 
   H  82    6.9559     6.4222     7.3972     1.4158     2.2901     6.9078 
   H  83    9.9692    10.4589     1.4158     7.2645     8.1396     2.2901 
   H  84    5.8142     4.6695    10.0563     1.4158     2.2901     9.7020 
   H  85   13.1584    13.5331     2.2901     9.7020    10.0563     1.4158 
   H  86    8.3334     7.5792     8.1396     2.2901     1.4158     7.2645 
   H  87   10.5901    10.8302     2.2901     6.9078     7.3972     1.4158 
   H  88    7.4070     6.1648    10.6143     2.2901     1.4158     9.9591 
   H  89    9.1851     8.2753     9.0401     3.1101     1.4155     7.9884 
   H  90    9.9776     9.0712     9.1755     3.8981     2.1828     7.9699 
   H  91   13.3049    13.5329     3.1102     9.3549     9.4913     1.4156 
   H  92   13.9736    14.1422     3.8981     9.8027     9.7930     2.1828 
   H  93   10.9905    10.0965     9.3867     4.9080     3.1994     8.0012 
   H  94   11.8552    10.9336     9.8969     5.7745     4.0130     8.3946 
   H  95   11.7462    10.7157    10.6045     5.7166     3.8121     9.1688 
   H  96   14.8821    14.9876     4.9080    10.4862    10.3126     3.1995 
   H  97   15.5128    15.5451     5.7745    10.8919    10.5657     4.0130 
   H  98   14.9301    14.8917     5.7166    10.1390     9.7412     3.8121 
   H  99    3.9693     5.6952    11.3319     9.1714    11.1622    12.5957 
   H 100    4.8009     6.4489    12.6931    10.4033    12.3769    13.9941 
   H 101    3.7637     5.4502     9.8792     8.1207    10.1205    11.1283 
   H 102    5.7904     7.4208    13.3219    11.3890    13.3667    14.7035 
   H 103    6.1351     7.8127     9.6410     9.9115    11.8827    11.2102 
   H 104    4.2326     5.6210    13.7834    10.2604    12.1555    14.9071 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    8.6572     0.0000 
   C  33   10.4437     2.6457     0.0000 
   C  34    2.6457     7.4042     8.6572     0.0000 
   C  35    8.9679     2.6457     1.7320     7.0213     0.0000 
   C  36    2.6457     9.1362    10.3244     1.7320     8.6572     0.0000 
   C  37    9.9975     1.7320     1.0000     8.4158     2.0000    10.1229 
   C  38    1.7320     7.4795     9.0037     1.0000     7.4444     2.0000 
   C  39    8.4441     1.7320     2.0000     6.7215     1.0000     8.4158 
   C  40    1.7320     9.1973    10.6167     2.0000     9.0037     1.0000 
   C  41    9.3654     1.0000     3.0000     8.2817     3.4641    10.0117 
   C  42    1.0000     8.0114     9.9653     3.0000     8.5825     3.4641 
   C  43   10.0178     2.6458     4.5826     9.3398     5.1962    11.0399 
   C  44    2.6457     7.9711    10.2305     4.5826     9.0562     5.1961 
   C  45   12.4375    13.1590    12.0782    10.0146    10.7580     9.9394 
   C  46   12.9951    14.1104    13.0700    10.6523    11.7337    10.4390 
   C  47   12.9372    12.9983    11.7337    10.4390    10.5134    10.5106 
   C  48   12.6172    14.3634    13.4919    10.3823    12.0783    10.0146 
   H  49   10.1812     5.7557     4.0507     7.7338     3.1102     9.0402 
   H  50   10.5006     6.5415     4.8281     7.9786     3.8982     9.1756 
   H  51    5.7557    10.6063    11.0859     4.0507     9.3549     3.1102 
   H  52    6.5415    11.1899    11.5263     4.8281     9.8027     3.8982 
   H  53   11.5848     6.4088     4.2216     9.1561     3.8500    10.4633 
   H  54    5.0767     8.7683     9.2659     2.7609     7.5339     2.6781 
   H  55   12.0867     8.0774     6.0633     9.5123     5.4428    10.5826 
   H  56    8.0774    11.5886    11.5300     6.0634     9.8566     5.4428 
   H  57   12.1438     7.4070     5.2330     9.6368     4.8212    10.8340 
   H  58    7.4070    10.5901    10.5733     5.2330     8.8886     4.8212 
   H  59    9.6788     4.0630     2.4059     7.4724     1.4332     8.9861 
   H  60    9.8755     4.8385     3.1512     7.5446     2.1944     8.9696 
   H  61    4.0630     9.4461    10.2778     2.4059     8.5587     1.4332 
   H  62    4.8385     9.9594    10.6222     3.1512     8.8921     2.1944 
   H  63    7.1917    12.0725    12.3699     5.6451    10.6509     4.5762 
   H  64    7.7951    12.9474    13.2377     6.4221    11.5209     5.2330 
   H  65    8.4291    13.0319    13.1456     6.8485    11.4493     5.8162 
   H  66    9.0888    12.9329    12.8241     7.2581    11.1652     6.4446 
   H  67    9.4829    12.6945    12.4166     7.4716    10.7947     6.8428 
   H  68    8.7271    11.8451    11.6343     6.6399     9.9929     6.1022 
   H  69   10.3725     7.1917     5.6451     7.7854     4.5762     8.8506 
   H  70   10.1876     7.7951     6.4221     7.5593     5.2330     8.4812 
   H  71   11.0527     8.4291     6.8485     8.4197     5.8162     9.2986 
   H  72   12.1592     9.0888     7.2581     9.5287     6.4446    10.4065 
   H  73   12.9843     9.4829     7.4716    10.3619     6.8428    11.2702 
   H  74   12.7244     8.7271     6.6399    10.1348     6.1022    11.1584 
   H  75   12.3558     6.6200     4.2100     9.9720     4.2100    11.3176 
   H  76    6.6200     9.2128     9.2682     4.2100     7.5666     4.2100 
   H  77    8.2971     0.6200     3.2657     7.2110     3.1512     8.9393 
   H  78    8.1107     0.6200     2.8113     6.7955     2.4059     8.5270 
   H  79    0.6200     9.0455    10.9191     3.2657     9.4786     3.1512 
   H  80    0.6200     9.2130    10.9326     2.8113     9.4212     2.4059 
   H  81   11.0636     3.1408     0.6201     9.2628     2.2901    10.9228 
   H  82    3.1408     6.8715     8.0537     0.6201     6.4089     2.2901 
   H  83    8.7174     3.1408     2.2901     6.6520     0.6201     8.2484 
   H  84    3.1408     9.6762    10.7765     2.2901     9.0899     0.6201 
   H  85   10.3745     1.8397     1.4158     8.8953     2.6200    10.6129 
   H  86    1.8397     7.0023     8.6473     1.4158     7.1407     2.6200 
   H  87    7.8242     1.8397     2.6200     6.1298     1.4158     7.8334 
   H  88    1.8397     9.7695    11.2271     2.6200     9.6198     1.4158 
   H  89    1.0813     7.6066     9.4712     2.4266     8.0493     3.1021 
   H  90    1.5967     7.4956     9.5283     3.1670     8.2010     3.8917 
   H  91    9.7144     1.0813     2.4267     8.4833     3.1022    10.2151 
   H  92    9.9402     1.5967     3.1670     8.8975     3.8917    10.6267 
   H  93    2.5120     7.4143     9.6371     4.1338     8.4440     4.9155 
   H  94    3.2380     7.7284    10.0734     5.0104     8.9825     5.7415 
   H  95    2.9083     8.5366    10.8268     5.0675     9.6694     5.5322 
   H  96   10.3703     2.5121     4.1338     9.5497     4.9155    11.2658 
   H  97   10.5420     3.2380     5.0104     9.9312     5.7415    11.6248 
   H  98    9.6921     2.9083     5.0675     9.1671     5.5322    10.8447 
   H  99   12.1588    13.2955    12.3278     9.7936    10.9530     9.6206 
   H 100   13.3667    14.7035    13.6857    11.0747    12.3406    10.7837 
   H 101   11.1205    11.8304    10.8767     8.6536     9.4876     8.6744 
   H 102   14.3579    15.4452    14.3058    12.0469    13.0250    11.7800 
   H 103   12.8716    12.0428    10.5959    10.2858     9.4860    10.5905 
   H 104   13.1147    15.5352    14.7833    11.0487    13.3244    10.4745 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    8.6572     0.0000 
   C  39    1.7320     7.0213     0.0000 
   C  40   10.3244     1.7320     8.6572     0.0000 
   C  41    2.0000     8.2889     2.6457    10.0177     0.0000 
   C  42    9.4439     2.0000     7.9711     2.6457     8.6572     0.0000 
   C  43    3.6056     9.1843     4.3589    10.9087     1.7321     9.1974 
   C  44    9.5678     3.6055     8.3003     4.3589     8.4441     1.7320 
   C  45   12.7131    11.0069    11.4663    10.9386    14.1104    12.9951 
   C  46   13.6955    11.6332    12.4265    11.4382    15.0680    13.6034 
   C  47   12.4265    11.4382    11.2815    11.5036    13.9248    13.4370 
   C  48   14.0631    11.3425    12.7132    11.0069    15.3379    13.2805 
   H  49    4.8211     8.4716     4.0630     9.6788     6.5507    10.0835 
   H  50    5.6148     8.7746     4.8385     9.8755     7.3455    10.4721 
   H  51   11.1629     4.8211     9.4461     4.0630    11.5776     6.5507 
   H  52   11.6598     5.6148     9.9594     4.8385    12.1714     7.3455 
   H  53    5.1500     9.8820     4.8500    11.1041     7.0656    11.4583 
   H  54    9.3213     3.7111     7.6020     3.6500     9.7441     5.6633 
   H  55    6.9559    10.3549     6.4222    11.3460     8.8104    12.1121 
   H  56   11.8085     6.9559    10.1810     6.4222    12.5873     8.8105 
   H  57    6.1648    10.4215     5.8193    11.5375     8.0774    12.0867 
   H  58   10.8302     6.1648     9.1928     5.8193    11.5885     8.0774 
   H  59    3.1022     8.0493     2.4267     9.4712     4.8263     9.4181 
   H  60    3.8917     8.2010     3.1671     9.5283     5.6193     9.6916 
   H  61   10.2151     3.1022     8.4833     2.4267    10.3816     4.8263 
   H  62   10.6267     3.8917     8.8975     3.1671    10.9141     5.6193 
   H  63   12.5228     6.3870    10.8281     5.4651    13.0550     8.0403 
   H  64   13.3977     7.1150    11.7043     6.0634    13.9290     8.6824 
   H  65   13.3701     7.6142    11.7064     6.7009    14.0238     9.2803 
   H  66   13.1277     8.1043    11.5127     7.3846    13.9319     9.8833 
   H  67   12.7786     8.3704    11.2092     7.8144    13.6943    10.2247 
   H  68   11.9682     7.5557    10.3797     7.0878    12.8451     9.4387 
   H  69    6.3870     8.6405     5.4651     9.6115     8.0403    10.4284 
   H  70    7.1150     8.4642     6.0634     9.2968     8.6824    10.3268 
   H  71    7.6142     9.3319     6.7009    10.1320     9.2803    11.2015 
   H  72    8.1043    10.4363     7.3846    11.2434     9.8833    12.2945 
   H  73    8.3704    11.2574     7.8144    12.0986    10.2247    13.0939 
   H  74    7.5557    10.9925     7.0878    11.9427     9.4387    12.7700 
   H  75    5.1927    10.6678     5.1927    11.9352     7.1725    12.1869 
   H  76    9.4879     5.1927     7.8341     5.1927    10.2108     7.1725 
   H  77    2.3451     7.2078     2.1829     8.9368     1.0812     7.6067 
   H  78    2.0295     6.8930     1.4155     8.6050     1.5968     7.4956 
   H  79   10.4375     2.3451     8.9196     2.1828     9.7144     1.0813 
   H  80   10.5175     2.0295     8.9361     1.4155     9.9402     1.5968 
   H  81    1.4158     9.6198     2.6200    11.2271     3.3533    10.5840 
   H  82    7.8334     1.4158     6.1298     2.6200     7.7693     3.3533 
   H  83    2.6200     7.1407     1.4158     8.6473     4.0130     8.3946 
   H  84   10.6129     2.6200     8.8953     1.4158    10.5657     4.0130 
   H  85    0.6201     9.0899     2.2901    10.7765     1.7733     9.7788 
   H  86    8.2484     0.6201     6.6520     2.2901     7.7818     1.7733 
   H  87    2.2901     6.4089     0.6201     8.0537     2.8292     7.3535 
   H  88   10.9228     2.2901     9.2628     0.6201    10.5748     2.8292 
   H  89    8.9860     1.4331     7.4723     2.4059     8.2970     0.6201 
   H  90    8.9696     2.1943     7.5446     3.1512     8.1106     0.6200 
   H  91    1.4332     8.5587     2.4059    10.2778     0.6200     9.0455 
   H  92    2.1943     8.8921     3.1512    10.6222     0.6200     9.2130 
   H  93    8.9905     3.1878     7.6977     4.1516     7.9206     1.5200 
   H  94    9.3666     4.0601     8.1820     4.9340     8.1396     2.2901 
   H  95   10.1501     4.0750     8.9052     4.6402     8.9798     2.1114 
   H  96    3.1879     9.4547     4.1517    11.1854     1.5201     9.5801 
   H  97    4.0601     9.7534     4.9340    11.4733     2.2901     9.7020 
   H  98    4.0750     8.9488     4.6403    10.6609     2.1114     8.8416 
   H  99   12.9265    10.7775    11.6227    10.6205    14.2596    12.7529 
   H 100   14.3058    12.0469    13.0250    11.7800    15.6645    14.0032 
   H 101   11.4640     9.6501    10.1555     9.6688    12.7931    11.6450 
   H 102   14.9672    13.0234    13.7481    12.7769    16.3932    14.9856 
   H 103   11.3416    11.2818    10.3124    11.5602    12.9365    13.2755 
   H 104   15.3188    11.9714    13.9161    11.4436    16.5198    13.8490 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    8.6573     0.0000 
   C  45   15.8047    14.5915     0.0000 
   C  46   16.7551    15.2346     1.0000     0.0000 
   C  47   15.6392    14.9864     1.0000     1.7320     0.0000 
   C  48   16.9982    14.9470     1.7321     1.0001     2.6458     0.0000 
   H  49    8.2784    10.9842     8.0937     9.0922     7.6977     9.5876 
   H  50    9.0740    11.4630     7.3898     8.3898     6.9538     8.9243 
   H  51   12.8960     8.2784     7.1736     7.5402     7.8797     7.0161 
   H  52   13.5340     9.0740     6.6044     6.9017     7.3653     6.3248 
   H  53    8.7449    12.2963     8.5912     9.5866     8.0471    10.1960 
   H  54   11.0925     7.3159     7.3612     7.9415     7.8751     7.6314 
   H  55   10.5178    13.1552     6.9540     7.9323     6.3178     8.6237 
   H  56   14.0743    10.5178     4.8985     5.1764     5.6952     4.6212 
   H  57    9.7593    13.0170     7.9323     8.9155     7.3129     9.5881 
   H  58   13.0744     9.7593     5.1764     5.6210     5.8511     5.2111 
   H  59    6.5508    10.0835     9.6733    10.6645     9.3445    11.0899 
   H  60    7.3456    10.4721     8.9394     9.9343     8.5825    10.3897 
   H  61   11.5777     6.5507     8.5370     9.0153     9.1384     8.5817 
   H  62   12.1715     7.3455     7.8916     8.3242     8.5386     7.8525 
   H  63   14.4199     9.7723     6.5581     6.7277     7.3951     6.0483 
   H  64   15.2861    10.4107     6.7586     6.7999     7.6549     6.0265 
   H  65   15.4422    11.0123     5.9249     5.9338     6.8399     5.1508 
   H  66   15.4213    11.6083     4.8168     4.8278     5.7407     4.0686 
   H  67   15.2328    11.9333     3.9552     4.0254     4.8686     3.3382 
   H  68   14.3725    11.1362     4.2228     4.4817     5.0436     3.9344 
   H  69    9.7724    11.5308     6.5113     7.5110     6.0986     8.0387 
   H  70   10.4108    11.5325     5.6764     6.6742     5.3158     7.1770 
   H  71   11.0124    12.4087     5.4532     6.4503     4.9531     7.0577 
   H  72   11.6084    13.4754     5.6534     6.6205     4.9831     7.3459 
   H  73   11.9334    14.2361     6.1508     7.0821     5.3860     7.8728 
   H  74   11.1362    13.8332     6.8630     7.8178     6.1501     8.5672 
   H  75    8.7923    12.9514     9.2900    10.2776     8.6880    10.9295 
   H  76   11.6947     8.7923     5.8261     6.4423     6.3248     6.2003 
   H  77    2.4059     7.4725    13.4668    14.4053    13.3454    14.6208 
   H  78    3.1513     7.5446    12.6803    13.6223    12.5513    13.8500 
   H  79   10.2779     2.4059    13.0145    13.5562    13.5280    13.1583 
   H  80   10.6223     3.1512    12.3236    12.8408    12.8647    12.4200 
   H  81    4.8212    10.8340    12.3278    13.3244    11.9386    13.7835 
   H  82    8.8886     4.8212     9.7936    10.4745    10.1664    10.2604 
   H  83    5.7415     8.9825    10.1555    11.1282     9.9272    11.4640 
   H  84   11.6249     5.7415     9.6688    10.1205    10.2852     9.6501 
   H  85    3.2069     9.8042    13.3219    14.3058    13.0250    14.6793 
   H  86    8.6221     3.2069    11.3890    12.0469    11.7800    11.7927 
   H  87    4.4727     7.7091    11.3416    12.2864    11.2102    12.5268 
   H  88   11.4225     4.4726    11.2818    11.7405    11.8827    11.2658 
   H  89    8.9368     2.1829    12.4394    13.0654    12.8635    12.7661 
   H  90    8.6051     1.4156    13.1767    13.8192    13.5778    13.5367 
   H  91    2.1829     8.9196    13.8370    14.8051    13.6128    15.1112 
   H  92    1.4156     8.9362    14.6084    15.5728    14.3962    15.8641 
   H  93    8.2131     0.6201    14.1117    14.7757    14.4827    14.5160 
   H  94    8.2485     0.6201    14.9856    15.6521    15.3502    15.3925 
   H  95    9.1219     0.6200    15.0814    15.7044    15.4985    15.3908 
   H  96    0.6201     9.1219    15.6171    16.5782    15.4148    16.8558 
   H  97    0.6200     9.0899    16.3932    17.3471    16.2146    17.5996 
   H  98    0.6200     8.2132    16.0140    16.9527    15.8846    17.1617 
   H  99   15.9380    14.3762     0.6201     0.8743     1.6200     1.2347 
   H 100   17.3471    15.6521     1.6200     0.6201     2.2901     0.8743 
   H 101   14.4737    13.2206     1.4158     2.2900     1.8397     2.6200 
   H 102   18.0910    16.6273     2.2901     1.4158     2.6200     1.8397 
   H 103   14.6642    14.7404     2.2901     3.1408     1.4158     4.0131 
   H 104   18.1546    15.5510     3.1408     2.2901     4.0130     1.4157 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    8.6572     8.5162     0.0000 
   H  52    8.8678     8.6572     0.7971     0.0000 
   H  53    1.4255     1.4963     9.9792    10.1415     0.0000 
   H  54    7.0782     7.0426     1.8462     2.4418     8.4538     0.0000 
   H  55    2.3955     1.7254     9.5394     9.5549     1.8868     8.2594 
   H  56    8.3888     8.0345     2.3955     1.7254     9.5289     3.3482 
   H  57    2.0354     1.6620    10.0582    10.1412     1.0148     8.6545 
   H  58    7.5506     7.2507     2.0354     1.6620     8.7467     2.4759 
   H  59    1.7320     2.5291     9.1973     9.5417     2.4418     7.4549 
   H  60    0.9350     1.7320     8.9111     9.1973     1.8462     7.2327 
   H  61    8.4441     8.4642     1.7320     2.5291     9.8424     1.4964 
   H  62    8.4991     8.4441     0.9350     1.7320     9.8679     1.4255 
   H  63    9.6002     9.3453     1.5992     0.8859    10.8379     3.3276 
   H  64   10.4068    10.1235     2.4187     1.7577    11.6191     4.1945 
   H  65   10.1096     9.7672     2.8003     2.0229    11.2621     4.3979 
   H  66    9.5583     9.1470     3.3355     2.5475    10.6300     4.6117 
   H  67    8.9969     8.5375     3.7599     3.0231    10.0043     4.7386 
   H  68    8.3204     7.9073     3.0828     2.4199     9.3911     3.8918 
   H  69    1.5992     0.8859     7.9275     8.0080     2.2909     6.5655 
   H  70    2.4187     1.7577     7.3001     7.3203     3.1534     6.0647 
   H  71    2.8003     2.0229     7.9607     7.9170     3.1410     6.8278 
   H  72    3.3355     2.5475     8.9879     8.8997     3.1867     7.9165 
   H  73    3.7599     3.0231     9.8602     9.7613     3.2670     8.7913 
   H  74    3.0828     2.4199     9.9835     9.9539     2.4206     8.7784 
   H  75    2.2860     2.3980    10.8851    11.0484     0.9071     9.3493 
   H  76    6.4699     6.2711     2.2860     2.3980     7.7501     1.5505 
   H  77    6.2450     7.0214    10.5771    11.1907     6.9634     8.7542 
   H  78    5.4746     6.2450     9.9894    10.5770     6.2475     8.1528 
   H  79   10.7712    11.1023     6.2450     7.0213    12.1702     5.6582 
   H  80   10.4903    10.7712     5.4746     6.2450    11.9044     4.9905 
   H  81    4.2428     4.9904    11.6172    12.0382     4.2048     9.8073 
   H  82    7.1370     7.4015     4.2428     4.9904     8.5570     2.7350 
   H  83    2.6630     3.4289     8.8112     9.2391     3.5805     7.0031 
   H  84    9.2972     9.3834     2.6630     3.4289    10.7132     2.5983 
   H  85    5.3920     6.1817    11.7362    12.2447     5.6368     9.8920 
   H  86    8.3847     8.7399     5.3920     6.1817     9.7781     4.1765 
   H  87    4.2619     5.0067     8.9675     9.5066     5.1879     7.1213 
   H  88   10.2861    10.4714     4.2619     5.0067    11.7116     4.0883 
   H  89    9.4798     9.8599     6.1313     6.9283    10.8599     5.1364 
   H  90    9.8599    10.2879     6.9283     7.7254    11.2124     5.9053 
   H  91    6.1314     6.9284    11.6281    12.1934     6.5620     9.7851 
   H  92    6.9283     7.7254    12.1934    12.7834     7.3414    10.3584 
   H  93   10.3669    10.8502     7.9517     8.7487    11.6769     6.8893 
   H  94   11.0584    11.5712     8.8013     9.5982    12.3392     7.7649 
   H  95   11.6017    12.0765     8.6372     9.4287    12.9157     7.7685 
   H  96    7.9517     8.7488    12.9954    13.6106     8.3367    11.1741 
   H  97    8.8013     9.5982    13.5104    14.1509     9.2100    11.7092 
   H  98    8.6373     9.4288    12.8257    13.4854     9.1767    11.0451 
   H  99    8.3900     7.7131     6.7730     6.1670     8.9682     7.0949 
   H 100    9.7114     9.0098     7.8233     7.1503    10.2042     8.3413 
   H 101    6.9706     6.3188     6.0592     5.5775     7.6273     6.0495 
   H 102   10.2877     9.5562     8.8233     8.1481    10.6671     9.3224 
   H 103    6.5453     5.7726     8.2407     7.8389     6.7581     7.9131 
   H 104   10.9290    10.2851     7.3834     6.6266    11.5823     8.2914 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    8.6573     0.0000 
   H  57    1.0000     9.3655     0.0000 
   H  58    8.0114     1.0001     8.6572     0.0000 
   H  59    4.0148     9.3486     3.3946     8.4282     0.0000 
   H  60    3.2552     8.8779     2.7169     7.9898     0.7971     0.0000 
   H  61    9.7333     4.0148    10.0948     3.3946     8.6572     8.5162 
   H  62    9.6058     3.2552    10.0409     2.7169     8.8678     8.6572 
   H  63   10.1454     1.7345    10.7814     2.1342    10.3460     9.9724 
   H  64   10.8529     2.2399    11.5234     2.8736    11.1949    10.8050 
   H  65   10.3772     1.7345    11.0970     2.5890    11.0171    10.5740 
   H  66    9.6107     1.3470    10.3838     2.3470    10.6047    10.0998 
   H  67    8.8953     1.4158     9.7020     2.2901    10.1404     9.5923 
   H  68    8.3978     0.6950     9.1561     1.4245     9.3904     8.8721 
   H  69    1.7346     7.2789     2.1342     6.5394     3.2849     2.5013 
   H  70    2.2400     6.4919     2.8736     5.7983     4.0287     3.2724 
   H  71    1.7346     6.9445     2.5890     6.3368     4.5133     3.7228 
   H  72    1.3471     7.8204     2.3470     7.2861     5.0576     4.2641 
   H  73    1.4158     8.6474     2.2901     8.1396     5.4201     4.6496 
   H  74    0.6950     8.9631     1.4245     8.3736     4.6701     3.9245 
   H  75    2.3800    10.4216     1.3800     9.6481     2.9097     2.4959 
   H  76    7.2535     2.3801     7.7857     1.3800     7.1933     6.8154 
   H  77    8.5939    11.6798     7.9536    10.6797     4.5826     5.3421 
   H  78    7.8377    10.9970     7.2260     9.9977     3.8383     4.5826 
   H  79   12.6960     8.5939    12.7419     7.9536    10.2305    10.4472 
   H  80   12.3215     7.8377    12.4245     7.2260    10.0723    10.2305 
   H  81    6.0828    11.9852     5.1962    11.0399     2.7170     3.3947 
   H  82    8.9583     6.0828     9.0562     5.1962     6.8528     6.9315 
   H  83    5.0431     9.2556     4.5048     8.2922     1.1541     1.7992 
   H  84   10.7282     5.0431    11.0326     4.5048     9.3446     9.2828 
   H  85    7.4716    12.4167     6.6486    11.4363     3.6871     4.4691 
   H  86   10.3619     7.4716    10.3688     6.6486     7.8402     8.0492 
   H  87    6.6526     9.8080     6.1235     8.8131     2.7467     3.4185 
   H  88   11.9253     6.6526    12.1333     6.1235    10.0910    10.1446 
   H  89   11.4958     8.3406    11.4784     7.5764     8.8471     9.1029 
   H  90   11.9542     9.1308    11.8794     8.3562     9.1029     9.4193 
   H  91    8.3407    12.5249     7.5765    11.5301     4.3994     5.1964 
   H  92    9.1308    13.1809     8.3562    12.1830     5.1964     5.9934 
   H  93   12.5452    10.1403    12.4003     9.3512     9.4642     9.8521 
   H  94   13.2780    11.0075    13.0939    10.2247    10.0724    10.5022 
   H  95   13.7660    10.9175    13.6340    10.1888    10.7028    11.0919 
   H  96   10.1403    14.0770     9.3512    13.0773     6.2197     7.0167 
   H  97   11.0075    14.6942    10.2247    13.6943     7.0699     7.8666 
   H  98   10.9175    14.0988    10.1888    13.1008     6.9216     7.7102 
   H  99    7.3891     4.4460     8.3536     4.8153     9.9225     9.2085 
   H 100    8.5415     5.4347     9.5269     5.9645    11.2799    10.5517 
   H 101    6.1509     3.9552     7.0822     4.0254     8.4731     7.7698 
   H 102    8.9273     6.4339     9.9248     6.9596    11.9063    11.1572 
   H 103    4.9738     6.2844     5.9735     6.2187     8.2405     7.4583 
   H 104   10.0325     5.0405    10.9924     5.8161    12.3898    11.7084 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7971     0.0000 
   H  63    3.2849     2.5013     0.0000 
   H  64    4.0287     3.2724     0.8768     0.0000 
   H  65    4.5133     3.7228     1.2400     0.8769     0.0000 
   H  66    5.0576     4.2641     2.0379     1.9721     1.1120     0.0000 
   H  67    5.4201     4.6496     2.7145     2.8059     1.9720     0.8768 
   H  68    4.6701     3.9245     2.3520     2.7144     2.0379     1.2400 
   H  69    8.0271     7.9345     8.6572     9.4107     9.0134     8.3504 
   H  70    7.5517     7.3867     7.9290     8.6572     8.2235     7.5246 
   H  71    8.3221     8.1119     8.4692     9.1545     8.6572     7.8776 
   H  72    9.4124     9.1790     9.4058    10.0525     9.5031     8.6572 
   H  73   10.2869    10.0558    10.2525    10.8842    10.3146     9.4416 
   H  74   10.2632    10.0986    10.5052    11.1822    10.6647     9.8485 
   H  75   10.7276    10.7658    11.7427    12.5211    12.1556    11.5082 
   H  76    2.9097     2.4959     3.1580     4.0016     3.8839     3.7270 
   H  77    9.3398     9.8908    12.0761    12.9471    13.0732    13.0267 
   H  78    8.8264     9.3397    11.4602    12.3347    12.4272    12.3424 
   H  79    4.5826     5.3421     7.6353     8.2004     8.8666     9.5671 
   H  80    3.8383     4.5826     6.8455     7.4042     8.0748     8.7880 
   H  81   10.8488    11.1756    12.8736    13.7376    13.6206    13.2656 
   H  82    2.7170     3.3947     5.8406     6.6526     7.0105     7.3301 
   H  83    8.0768     8.3784    10.0805    10.9479    10.8595    10.5596 
   H  84    1.1541     1.7992     4.0511     4.6695     5.2883     5.9725 
   H  85   10.7524    11.1825    13.1109    13.9865    13.9702    13.7384 
   H  86    3.6871     4.4691     6.9694     7.7106     8.1907     8.6482 
   H  87    7.9469     8.3876    10.3819    11.2586    11.2949    11.1477 
   H  88    2.7467     3.4185     5.5563     6.0827     6.7754     7.5320 
   H  89    4.3993     5.1964     7.6564     8.3339     8.8944     9.4503 
   H  90    5.1964     5.9934     8.4521     9.1246     9.6904    10.2464 
   H  91   10.5038    11.0016    13.0729    13.9492    14.0053    13.8643 
   H  92   11.0016    11.5330    13.6665    14.5410    14.6286    14.5243 
   H  93    6.2196     7.0167     9.4775    10.1484    10.7157    11.2663 
   H  94    7.0699     7.8666    10.3139    10.9687    11.5535    12.1229 
   H  95    6.9216     7.7102    10.0966    10.7026    11.3350    11.9726 
   H  96   11.7342    12.3003    14.4960    15.3671    15.4885    15.4231 
   H  97   12.1822    12.7814    15.0367    15.9024    16.0613    16.0412 
   H  98   11.4526    12.0730    14.3701    15.2299    15.4207    15.4445 
   H  99    8.2033     7.5294     6.0639     6.2187     5.3728     4.2613 
   H 100    9.3534     8.6398     6.9039     6.8985     6.0233     4.9374 
   H 101    7.2989     6.7013     5.6834     6.0395     5.2798     4.2308 
   H 102   10.3504     9.6390     7.8878     7.8543     6.9776     5.9040 
   H 103    9.2914     8.7811     8.0188     8.4067     7.6514     6.5971 
   H 104    9.0518     8.2808     6.1708     5.9458     5.0872     4.1348 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    7.7146     7.1133     0.0000 
   H  70    6.8683     6.2920     0.8768     0.0000 
   H  71    7.1610     6.6681     1.2400     0.8769     0.0000 
   H  72    7.8922     7.4816     2.0379     1.9721     1.1120     0.0000 
   H  73    8.6572     8.2846     2.7145     2.8059     1.9720     0.8768 
   H  74    9.0992     8.6572     2.3520     2.7144     2.0379     1.2400 
   H  75   10.8683    10.2706     3.1580     4.0016     3.8839     3.7270 
   H  76    3.6056     2.7290     5.6522     5.0141     5.6835     6.7257 
   H  77   12.8285    11.9694     7.6353     8.2004     8.8666     9.5671 
   H  78   12.1181    11.2649     6.8455     7.4042     8.0748     8.7880 
   H  79    9.9917     9.2527    10.9844    10.8056    11.6713    12.7773 
   H  80    9.2289     8.5030    10.5961    10.3630    11.2188    12.3295 
   H  81   12.8313    12.0642     5.8406     6.6526     7.0105     7.3301 
   H  82    7.4716     6.6188     7.2380     7.0489     7.9162     9.0209 
   H  83   10.1809     9.3826     4.0511     4.6695     5.2883     5.9725 
   H  84    6.4222     5.7190     9.0055     8.5817     9.3754    10.4751 
   H  85   13.3947    12.5822     6.9694     7.7106     8.1907     8.6482 
   H  86    8.8822     8.0541     8.6685     8.5544     9.4287    10.5229 
   H  87   10.8823    10.0398     5.5563     6.0827     6.7754     7.5320 
   H  88    8.0195     7.3326    10.1909     9.8557    10.6832    11.7933 
   H  89    9.7564     8.9550     9.8099     9.7068    10.5815    11.6744 
   H  90   10.5465     9.7408    10.2954    10.2455    11.1223    12.2031 
   H  91   13.5893    12.7512     7.6565     8.3340     8.8945     9.4504 
   H  92   14.2747    13.4291     8.4521     9.1246     9.6904    10.2464 
   H  93   11.5555    10.7435    10.9274    10.9420    11.8176    12.8796 
   H  94   12.4231    11.6144    11.6852    11.7317    12.6053    13.6566 
   H  95   12.3306    11.5488    12.1358    12.1259    13.0025    14.0731 
   H  96   15.2001    14.3476     9.4775    10.1484    10.7158    11.2664 
   H  97   15.8512    14.9913    10.3139    10.9687    11.5535    12.1229 
   H  98   15.2906    14.4240    10.0966    10.7026    11.3351    11.9727 
   H  99    3.4133     3.7577     6.8285     5.9736     5.8283     6.1145 
   H 100    4.1899     4.7421     8.1309     7.2932     7.0690     7.2246 
   H 101    3.3617     3.3465     5.4330     4.5656     4.5096     4.9484 
   H 102    5.1764     5.7418     8.6917     7.8849     7.5669     7.5865 
   H 103    5.7241     5.7031     4.9571     4.2544     3.7497     3.6283 
   H 104    3.6319     4.4161     9.3994     8.5309     8.4494     8.7599 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    0.8768     0.0000 
   H  75    3.6056     2.7290     0.0000 
   H  76    7.6009     7.7008     8.6572     0.0000 
   H  77    9.9917     9.2527     7.2057     9.2997     0.0000 
   H  78    9.2289     8.5030     6.5409     8.6190     0.7971     0.0000 
   H  79   13.6012    13.3361    12.9327     7.2057     8.6573     8.5162 
   H  80   13.1677    12.9459    12.6953     6.5409     8.8679     8.6572 
   H  81    7.4716     6.6188     4.0601     9.7534     3.7574     3.3700 
   H  82    9.8438     9.5898     9.3666     4.0601     6.7069     6.2580 
   H  83    6.4222     5.7190     4.0601     6.9798     3.5956     2.8161 
   H  84   11.3460    11.2816    11.5820     4.0601     9.4976     9.0635 
   H  85    8.8822     8.0541     5.6083    10.0898     2.3980     2.2860 
   H  86   11.3254    11.0145    10.5355     5.6083     6.7014     6.4285 
   H  87    8.0195     7.3326     5.6083     7.4426     2.1356     1.3414 
   H  88   12.6528    12.5151    12.5462     5.6083     9.4937     9.1821 
   H  89   12.4740    12.1526    11.5967     6.6256     7.2325     7.0708 
   H  90   12.9841    12.6222    11.9142     7.3769     7.0709     6.9968 
   H  91    9.7565     8.9551     6.6257    10.1591     1.4515     1.6889 
   H  92   10.5465     9.7408     7.3769    10.8066     1.6888     2.2064 
   H  93   13.6351    13.2245    12.3313     8.3369     6.9303     6.9727 
   H  94   14.3979    13.9621    12.9627     9.2138     7.2038     7.3372 
   H  95   14.8385    14.4427    13.5713     9.2667     8.0259     8.1236 
   H  96   11.5556    10.7435     8.3370    11.6980     2.4199     3.0828 
   H  97   12.4231    11.6144     9.2138    12.3145     3.0231     3.7600 
   H  98   12.3307    11.5488     9.2667    11.7242     2.5475     3.3355 
   H  99    6.6565     7.3389     9.6965     5.5849    13.5786    12.7989 
   H 100    7.6683     8.4152    10.8910     6.8699    14.9912    14.2104 
   H 101    5.5961     6.1883     8.3934     4.5012    12.1184    11.3370 
   H 102    7.9323     8.7278    11.3020     7.8381    15.7564    14.9693 
   H 103    3.9797     4.7621     7.3532     6.3895    12.4317    11.6346 
   H 104    9.2876     9.9825    12.3277     6.9807    15.7616    15.0034 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    0.7971     0.0000 
   H  81   11.5390    11.5518     0.0000 
   H  82    3.7574     3.3700     8.6572     0.0000 
   H  83    9.2492     9.1436     2.8060     6.0340     0.0000 
   H  84    3.5955     2.8161    11.3680     2.8060     8.6572     0.0000 
   H  85   10.7929    10.9096     1.6200     8.3233     3.2401    11.1158 
   H  86    2.3981     2.2860     9.2664     1.6200     6.8795     3.2401 
   H  87    8.2997     8.3175     3.2401     5.5443     1.6200     8.3233 
   H  88    2.1355     1.3414    11.8385     3.2401     9.2664     1.6200 
   H  89    1.4516     1.6889    10.0910     2.7466     7.8401     3.6870 
   H  90    1.6889     2.2064    10.1446     3.4184     8.0491     4.4690 
   H  91   10.0896    10.2763     2.7467     7.9469     3.6871    10.7524 
   H  92   10.2763    10.5202     3.4184     8.3876     4.4690    11.1825 
   H  93    2.4199     3.0828    10.2431     4.3205     8.3648     5.4888 
   H  94    3.0232     3.7600    10.6678     5.1927     8.9512     6.3006 
   H  95    2.5475     3.3355    11.4280     5.3469     9.6004     6.0473 
   H  96   10.6574    10.9674     4.3205     9.0723     5.4888    11.8397 
   H  97   10.7833    11.1505     5.1927     9.4879     6.3006    12.2133 
   H  98    9.9227    10.3030     5.3469     8.7451     6.0474    11.4398 
   H  99   12.7252    12.0177    12.6030     9.6077    10.3432     9.3201 
   H 100   13.9177    13.1893    13.9425    10.9214    11.7337    10.4390 
   H 101   11.7069    11.0355    11.1638     8.4109     8.8771     8.4455 
   H 102   14.9113    14.1853    14.5305    11.8801    12.4265    11.4382 
   H 103   13.4791    12.8670    10.7580     9.9394     8.9234    10.4449 
   H 104   13.6224    12.8571    15.0959    10.9976    12.7064    10.0461 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86    8.6572     0.0000 
   H  87    2.8060     6.0340     0.0000 
   H  88   11.3680     2.8060     8.6572     0.0000 
   H  89    9.3446     1.1540     6.8528     2.7170     0.0000 
   H  90    9.2828     1.7991     6.9315     3.3946     0.7971     0.0000 
   H  91    1.1541     8.0768     2.7170    10.8488     8.6571     8.5161 
   H  92    1.7991     8.3784     3.3946    11.1756     8.8678     8.6572 
   H  93    9.2416     2.7289     7.1032     4.3482     1.8216     1.0254 
   H  94    9.5678     3.6055     7.6069     5.0728     2.6727     1.8778 
   H  95   10.3732     3.7269     8.3170     4.6766     2.6421     1.9301 
   H  96    2.7289     8.9096     4.3482    11.7155     9.2895     8.9984 
   H  97    3.6055     9.1842     5.0728    11.9789     9.4624     9.1029 
   H  98    3.7269     8.3708     4.6766    11.1563     8.6142     8.2397 
   H  99   13.5400    11.1846    11.4663    10.9386    12.2103    12.9606 
   H 100   14.9170    12.4777    12.8764    12.0578    13.4761    14.2383 
   H 101   12.0783    10.0146    10.0028    10.0437    11.0802    11.8077 
   H 102   15.5723    13.4460    13.6302    13.0572    14.4541    15.2126 
   H 103   11.9264    11.5581    10.3020    11.9956    12.6800    13.3524 
   H 104   15.9374    12.4642    13.6955    11.6332    13.3705    14.1569 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    0.7970     0.0000 
   H  93    8.3806     8.4277     0.0000 
   H  94    8.6396     8.6071     0.8769     0.0000 
   H  95    9.4684     9.4579     1.2400     0.8769     0.0000 
   H  96    1.8216     1.0254     8.6573     8.7349     9.6041     0.0000 
   H  97    2.6726     1.8778     8.6680     8.6572     9.5334     0.8769 
   H  98    2.6420     1.9301     7.7931     7.7811     8.6573     1.2400 
   H  99   14.0101    14.7725    13.9129    14.7891    14.8508    15.7732 
   H 100   15.4074    16.1730    15.2058    16.0827    16.1098    17.1764 
   H 101   12.5428    13.3051    12.7314    13.6034    13.7204    14.3062 
   H 102   16.1116    16.8861    16.1748    17.0515    17.0903    17.8973 
   H 103   12.5853    13.3772    14.2045    15.0562    15.2825    14.4015 
   H 104   16.3210    17.0610    15.1593    16.0305    15.9572    18.0399 

              H  97      H  98      H  99      H 100      H 101      H 102
              ------------------------------------------------------------------
   H  97    0.0000 
   H  98    0.8768     0.0000 
   H  99   16.5334    16.1250     0.0000 
   H 100   17.9410    17.5381     1.4158     0.0000 
   H 101   15.0681    14.6654     1.4674     2.8736     0.0000 
   H 102   18.6778    18.3035     2.2901     1.0000     3.6739     0.0000 
   H 103   15.2231    14.9478     2.8737     3.7059     2.3716     3.9666 
   H 104   18.7623    18.2897     2.6457     1.8396     3.9665     2.3715 

              H 103      H 104
              ----------------------
   H 103    0.0000 
   H 104    5.4053     0.0000 



ATOMIC CHARGES
   O   1   -0.4893643753
   O   2   -0.4893643753
   O   3   -0.3871630580
   O   4   -0.3871630580
   O   5   -0.3826492404
   O   6   -0.3826492404
   O   7   -0.3779531192
   O   8   -0.3779531192
   O   9   -0.4787512601
   O  10   -0.4787512601
   O  11   -0.2479710972
   O  12   -0.2479710972
   N  13   -0.3112174179
   N  14   -0.3112174179
   C  15    0.0253821106
   C  16    0.0253821106
   C  17    0.1015257881
   C  18    0.1015257881
   C  19    0.0020733802
   C  20    0.0020733802
   C  21    0.1165806854
   C  22    0.1165806854
   C  23   -0.0499409732
   C  24   -0.0499409732
   C  25   -0.0499409732
   C  26   -0.0499409732
   C  27    0.1206424636
   C  28    0.1206424636
   C  29   -0.0449707610
   C  30   -0.0449707610
   C  31   -0.0041621339
   C  32   -0.0041621339
   C  33   -0.0196807842
   C  34   -0.0196807842
   C  35   -0.0196807842
   C  36   -0.0196807842
   C  37   -0.0550464188
   C  38   -0.0550464188
   C  39   -0.0550464188
   C  40   -0.0550464188
   C  41    0.0512689293
   C  42    0.0512689293
   C  43    0.0364529156
   C  44    0.0364529156
   C  45    0.1878326105
   C  46    0.1878326105
   C  47    0.3368146381
   C  48    0.3368146381
   H  49    0.0450457433
   H  50    0.0450457433
   H  51    0.0450457433
   H  52    0.0450457433
   H  53    0.0639965876
   H  54    0.0639965876
   H  55    0.0454845068
   H  56    0.0454845068
   H  57    0.1222676684
   H  58    0.1222676684
   H  59    0.0722959021
   H  60    0.0722959021
   H  61    0.0722959021
   H  62    0.0722959021
   H  63    0.0244574670
   H  64    0.0244574670
   H  65    0.0244574670
   H  66    0.0244574670
   H  67    0.0244574670
   H  68    0.0244574670
   H  69    0.0244574670
   H  70    0.0244574670
   H  71    0.0244574670
   H  72    0.0244574670
   H  73    0.0244574670
   H  74    0.0244574670
   H  75    0.2099797349
   H  76    0.2099797349
   H  77    0.0335401454
   H  78    0.0335401454
   H  79    0.0335401454
   H  80    0.0335401454
   H  81    0.0654086938
   H  82    0.0654086938
   H  83    0.0654086938
   H  84    0.0654086938
   H  85    0.0621424645
   H  86    0.0621424645
   H  87    0.0621424645
   H  88    0.0621424645
   H  89    0.0562755377
   H  90    0.0562755377
   H  91    0.0562755377
   H  92    0.0562755377
   H  93    0.0523489310
   H  94    0.0523489310
   H  95    0.0523489310
   H  96    0.0523489310
   H  97    0.0523489310
   H  98    0.0523489310
   H  99    0.0742644563
   H 100    0.0742644563
   H 101    0.2106257399
   H 102    0.2106257399
   H 103    0.2951380315
   H 104    0.2951380315


BOND ANGLES
  21    1   27   C3   O3  Car    120.001
  22    2   28   C3   O3  Car    120.001
  17    3   75   C3   O3   HO    120.001
  18    4   76   C3   O3   HO    120.001
  41    5   43   C3   O3   C3    119.998
  42    6   44   C3   O3   C3    120.001
  45    7  101   C3   O3   HO    120.002
  46    8  102   C3   O3   HO    119.997
  47    9  103   C2   O3   HO    120.002
  48   10  104   C2   O3   HO    119.998
  16   13   20   C3   N3   C3    120.001
  16   13   58   C3   N3   HC    119.997
  20   13   58   C3   N3   HC    120.002
  15   14   19   C3   N3   C3    119.998
  15   14   57   C3   N3   HC    120.002
  19   14   57   C3   N3   HC    120.000
  14   15   17   N3   C3   C3    120.001
  14   15   49   N3   C3   HC    159.996
  14   15   50   N3   C3   HC     79.997
  17   15   49   C3   C3   HC     80.004
  17   15   50   C3   C3   HC    160.002
  49   15   50   HC   C3   HC     79.999
  13   16   18   N3   C3   C3    119.998
  13   16   51   N3   C3   HC    160.004
  13   16   52   N3   C3   HC     79.995
  18   16   51   C3   C3   HC     79.998
  18   16   52   C3   C3   HC    160.007
  51   16   52   HC   C3   HC     80.009
   3   17   15   O3   C3   C3    119.999
   3   17   21   O3   C3   C3    120.001
   3   17   53   O3   C3   HC     59.999
  15   17   21   C3   C3   C3    120.001
  15   17   53   C3   C3   HC     59.999
  21   17   53   C3   C3   HC    179.974
   4   18   16   O3   C3   C3    120.001
   4   18   22   O3   C3   C3    120.001
   4   18   54   O3   C3   HC     60.001
  16   18   22   C3   C3   C3    119.998
  16   18   54   C3   C3   HC    179.974
  22   18   54   C3   C3   HC     59.999
  14   19   23   N3   C3   C3    119.998
  14   19   24   N3   C3   C3    120.001
  14   19   55   N3   C3   HC     59.995
  23   19   24   C3   C3   C3    120.001
  23   19   55   C3   C3   HC     60.003
  24   19   55   C3   C3   HC    179.974
  13   20   25   N3   C3   C3    120.001
  13   20   26   N3   C3   C3    119.999
  13   20   56   N3   C3   HC     60.002
  25   20   26   C3   C3   C3    120.001
  25   20   56   C3   C3   HC     59.998
  26   20   56   C3   C3   HC    179.974
   1   21   17   O3   C3   C3    120.001
   1   21   59   O3   C3   HC     80.004
   1   21   60   O3   C3   HC    160.002
  17   21   59   C3   C3   HC    159.996
  17   21   60   C3   C3   HC     79.997
  59   21   60   HC   C3   HC     79.999
   2   22   18   O3   C3   C3    120.001
   2   22   61   O3   C3   HC     80.004
   2   22   62   O3   C3   HC    160.002
  18   22   61   C3   C3   HC    159.996
  18   22   62   C3   C3   HC     79.997
  61   22   62   HC   C3   HC     79.999
  19   23   72   C3   C3   HC     90.000
  19   23   73   C3   C3   HC    179.974
  19   23   74   C3   C3   HC     90.000
  72   23   73   HC   C3   HC     90.000
  72   23   74   HC   C3   HC    179.974
  73   23   74   HC   C3   HC     90.000
  19   24   69   C3   C3   HC     89.999
  19   24   70   C3   C3   HC    179.974
  19   24   71   C3   C3   HC     89.996
  69   24   70   HC   C3   HC     90.000
  69   24   71   HC   C3   HC    179.974
  70   24   71   HC   C3   HC     90.005
  20   25   66   C3   C3   HC     90.000
  20   25   67   C3   C3   HC    179.974
  20   25   68   C3   C3   HC     90.000
  66   25   67   HC   C3   HC     90.000
  66   25   68   HC   C3   HC    179.974
  67   25   68   HC   C3   HC     90.000
  20   26   63   C3   C3   HC     89.999
  20   26   64   C3   C3   HC    179.974
  20   26   65   C3   C3   HC     89.996
  63   26   64   HC   C3   HC     90.000
  63   26   65   HC   C3   HC    179.974
  64   26   65   HC   C3   HC     90.005
   1   27   33   O3  Car  Car    120.001
   1   27   35   O3  Car  Car    120.001
  33   27   35  Car  Car  Car    119.999
   2   28   34   O3  Car  Car    120.001
   2   28   36   O3  Car  Car    120.001
  34   28   36  Car  Car  Car    119.999
  31   29   38   C3  Car  Car    120.001
  31   29   40   C3  Car  Car    120.001
  38   29   40  Car  Car  Car    119.999
  32   30   37   C3  Car  Car    120.001
  32   30   39   C3  Car  Car    120.001
  37   30   39  Car  Car  Car    119.999
  29   31   42  Car   C3   C3    120.001
  29   31   79  Car   C3   HC    159.996
  29   31   80  Car   C3   HC     79.997
  42   31   79   C3   C3   HC     80.004
  42   31   80   C3   C3   HC    160.002
  79   31   80   HC   C3   HC     79.999
  30   32   41  Car   C3   C3    120.001
  30   32   77  Car   C3   HC    160.004
  30   32   78  Car   C3   HC     79.997
  41   32   77   C3   C3   HC     79.995
  41   32   78   C3   C3   HC    160.002
  77   32   78   HC   C3   HC     80.007
  27   33   37  Car  Car  Car    120.001
  27   33   81  Car  Car   HC    120.002
  37   33   81  Car  Car   HC    119.997
  28   34   38  Car  Car  Car    120.001
  28   34   82  Car  Car   HC    120.002
  38   34   82  Car  Car   HC    119.997
  27   35   39  Car  Car  Car    120.001
  27   35   83  Car  Car   HC    120.002
  39   35   83  Car  Car   HC    119.997
  28   36   40  Car  Car  Car    120.001
  28   36   84  Car  Car   HC    120.002
  40   36   84  Car  Car   HC    119.997
  30   37   33  Car  Car  Car    120.001
  30   37   85  Car  Car   HC    120.002
  33   37   85  Car  Car   HC    119.997
  29   38   34  Car  Car  Car    120.001
  29   38   86  Car  Car   HC    120.002
  34   38   86  Car  Car   HC    119.997
  30   39   35  Car  Car  Car    120.001
  30   39   87  Car  Car   HC    120.002
  35   39   87  Car  Car   HC    119.997
  29   40   36  Car  Car  Car    120.001
  29   40   88  Car  Car   HC    120.002
  36   40   88  Car  Car   HC    119.997
   5   41   32   O3   C3   C3    120.001
   5   41   91   O3   C3   HC    159.996
   5   41   92   O3   C3   HC     80.006
  32   41   91   C3   C3   HC     80.004
  32   41   92   C3   C3   HC    159.993
  91   41   92   HC   C3   HC     79.990
   6   42   31   O3   C3   C3    120.001
   6   42   89   O3   C3   HC    159.999
   6   42   90   O3   C3   HC     80.006
  31   42   89   C3   C3   HC     80.001
  31   42   90   C3   C3   HC    159.993
  89   42   90   HC   C3   HC     79.993
   5   43   96   O3   C3   HC     89.999
   5   43   97   O3   C3   HC    179.974
   5   43   98   O3   C3   HC     89.996
  96   43   97   HC   C3   HC     90.005
  96   43   98   HC   C3   HC    179.974
  97   43   98   HC   C3   HC     90.000
   6   44   93   O3   C3   HC     89.996
   6   44   94   O3   C3   HC    179.974
   6   44   95   O3   C3   HC     89.999
  93   44   94   HC   C3   HC     90.000
  93   44   95   HC   C3   HC    179.974
  94   44   95   HC   C3   HC     90.005
   7   45   46   O3   C3   C3    120.001
   7   45   47   O3   C3   C2    120.001
   7   45   99   O3   C3   HC     60.003
  46   45   47   C3   C3   C2    119.999
  46   45   99   C3   C3   HC     59.998
  47   45   99   C2   C3   HC    179.974
   8   46   45   O3   C3   C3    120.001
   8   46   48   O3   C3   C2    119.998
   8   46  100   O3   C3   HC     60.003
  45   46   48   C3   C3   C2    120.001
  45   46  100   C3   C3   HC    179.974
  48   46  100   C2   C3   HC     59.995
   9   47   11   O3   C2   O2    120.001
   9   47   45   O3   C2   C3    119.999
  11   47   45   O2   C2   C3    120.001
  10   48   12   O3   C2   O2    120.001
  10   48   46   O3   C2   C3    120.001
  12   48   46   O2   C2   C3    119.998


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


CHIRAL ATOMS
 100   46   48   12    179.974
 100   46   48   12    179.974
 100   46   48   12    179.974
 100   46   48   12    179.974