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7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylic acid trihydrate
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxo-quinoline-3-carboxylic acid trihydrate ID: AN-6890
CAS:163253-35-8
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(N2CC3(CC3)[C@H](N)C2)c(F)cc2c1n(C1[C@@H](F)C1)cc(c2=O)C(=O)O.Clc1c(N2CC3(CC3)[C@H](N)C2)c(F)cc2c1n(C1[C@@H](F)C1)cc(c2=O)C(=O)O.O.O.O	5282518
FORMULA: C38H42Cl2F4N6O9
MASS: 873.6745
EXACT MASS: 872.2326452
INTERATOMIC DISTANCES

             Cl   1     Cl   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    7.6591     0.0000 
   F   3    3.5399     4.9333     0.0000 
   F   4   10.8649     3.5398     7.6590     0.0000 
   F   5    3.3871     9.5147     6.5761    13.0060     0.0000 
   F   6    7.0526     3.3871     5.8871     6.5761     7.6591     0.0000 
   O   7    4.3971     4.0242     3.6625     7.5582     5.5371     2.6691 
   O   8   11.8237     4.3971     9.3286     3.6625    13.0965     5.5371 
   O   9   11.0817     5.0315     9.4054     6.1506    11.5908     4.0576 
   O  10    5.0315     6.7196     6.1506    10.2235     4.0576     3.9882 
   O  11   12.2007     5.3284    10.1120     5.3519    13.0302     5.3785 
   O  12    5.3284     5.0250     5.3519     8.5062     5.3785     2.3221 
   O  13    9.5827     7.6061     9.6877    10.3310     8.5501     4.3281 
   O  14    9.5904     7.6157     6.4021     7.3392    12.8808    10.5614 
   O  15   13.7067     6.0476    10.7951     3.4771    15.3582     8.0113 
   N  16    2.0483     6.8832     2.0483     9.7073     5.4274     7.2280 
   N  17    8.8507     2.0483     5.6107     2.0483    11.1351     5.4273 
   N  18    7.3158     3.4471     3.7904     4.4253    10.1367     6.3812 
   N  19    3.4470     9.3576     4.4253    11.9214     6.3812     9.7984 
   N  20    8.8678     2.0316     6.6493     4.0692    10.1177     2.7320 
   N  21    2.0316     6.8513     4.0693    10.3066     2.7320     5.4665 
   C  22    8.9805     3.4288     5.5004     2.8665    11.6294     6.7790 
   C  23    3.4288     7.7580     2.8665    10.1735     6.7791     8.6018 
   C  24    9.8409     4.3583     6.3231     2.9978    12.5717     7.7333 
   C  25    8.9973     4.2829     5.4605     3.7500    11.8378     7.5584 
   C  26    4.3583     7.6465     2.9979     9.7629     7.7333     8.8816 
   C  27    4.2829     8.5474     3.7501    10.7532     7.5584     9.5629 
   C  28    7.9921     2.8665     4.5341     3.4288    10.6316     6.0811 
   C  29    2.8665     8.3596     3.4288    10.9670     6.0811     8.8460 
   C  30    3.0449     6.8028     1.8825     9.3490     6.4269     7.6104 
   C  31    9.4650     3.0448     6.0831     1.8825    11.9170     6.4269 
   C  32    7.9021     1.8825     4.6169     3.0449    10.2993     5.1751 
   C  33    1.8825     7.8719     3.0449    10.7027     5.1752     8.0505 
   C  34    1.7702     6.2134     1.7702     9.2445     4.9348     6.2794 
   C  35    9.2187     1.7702     6.1749     1.7701    11.2515     4.9348 
   C  36    1.0001     6.6591     2.7151     9.8777     3.8997     6.1771 
   C  37    8.6590     1.0000     5.8733     2.7151    10.4680     3.8996 
   C  38    2.7152     5.1855     1.0000     8.2080     5.6004     5.5215 
   C  39   10.2556     2.7152     7.2077     1.0000    12.2297     5.6004 
   C  40    1.7702     6.1877     3.0693     9.5618     3.6326     5.2873 
   C  41    9.2359     1.7702     6.6884     3.0693    10.7592     3.6326 
   C  42    7.8899     1.7487     5.8261     4.6483     9.1279     1.9318 
   C  43    1.7487     7.8224     4.6484    11.2513     1.9318     6.4396 
   C  44    3.0693     4.5898     1.7701     7.8507     5.3980     4.5154 
   C  45   10.7283     3.0692     7.8711     1.7701    12.4583     5.3979 
   C  46   10.2318     2.6838     7.6161     2.7152    11.7392     4.4641 
   C  47    2.6838     5.1999     2.7152     8.6059     4.4641     4.4011 
   C  48    7.1884     2.3972     5.5178     5.6013     8.2049     1.0000 
   C  49    2.3972     8.7832     5.6014    12.2322     1.0000     7.2113 
   C  50    6.9409     1.4999     4.8359     4.9310     8.3698     1.9318 
   C  51    1.4999     8.5818     4.9310    11.9401     1.9318     7.3983 
   C  52    3.0315     6.6592     4.6528    10.1812     2.9093     4.8191 
   C  53    9.5582     3.0315     7.5474     4.6528    10.5370     2.9093 
   C  54    3.5022     4.9440     3.5302     8.4554     4.5747     3.5652 
   C  55   10.8357     3.5022     8.4115     3.5302    12.1024     4.5747 
   C  56   10.5236     3.6413     8.3805     4.4272    11.5359     3.8982 
   C  57    3.6413     5.7529     4.4272     9.2893     3.8982     3.8259 
   C  58    4.6176     5.7879     5.2623     9.3125     4.3813     3.3134 
   C  59   11.2458     4.6176     9.2727     5.2623    12.0307     4.3813 
   H  60    4.1370     9.0019     4.1297    11.3061     7.3042     9.8427 
   H  61    4.8980     8.9108     4.2174    10.9568     8.1552    10.0760 
   H  62    4.9782     7.8533     3.4085     9.7654     8.3520     9.2873 
   H  63    4.3042     7.0319     2.4626     9.1564     7.6904     8.3468 
   H  64   10.2574     4.9782     6.7227     3.4084    13.0607     8.3520 
   H  65   10.2434     4.3042     6.7536     2.4625    12.8817     7.6904 
   H  66    8.3975     4.1370     4.8582     4.1296    11.2761     7.3042 
   H  67    9.2682     4.8980     5.7307     4.2174    12.1988     8.1552 
   H  68    2.5587     8.6931     3.7977    11.4148     5.6204     8.9564 
   H  69    8.2024     3.4865     4.6873     3.7017    10.9635     6.6844 
   H  70    3.6597     6.6968     1.9121     9.0534     7.0375     7.7837 
   H  71    3.0849     6.1871     1.2626     8.7870     6.4083     7.0310 
   H  72    9.9630     3.6597     6.5322     1.9121    12.4815     7.0374 
   H  73    9.9033     3.0849     6.5802     1.2625    12.2483     6.4083 
   H  74    1.2625     7.7447     3.0848    10.7124     4.5801     7.6791 
   H  75    1.9120     8.4570     3.6598    11.3186     4.9834     8.5032 
   H  76    7.7801     1.2625     4.6473     3.0848    10.0154     4.5801 
   H  77    7.2880     1.9120     3.9996     3.6597     9.7308     4.9834 
   H  78    3.3146     9.7125     4.8014    12.3795     6.0175     9.9580 
   H  79    4.0543     9.6514     4.7280    12.0797     6.9954    10.2593 
   H  80    6.7055     3.3147     3.1900     4.8014     9.5174     6.0175 
   H  81    7.5530     4.0544     4.0136     4.7280    10.4852     6.9954 
   H  82    1.1659     7.5520     4.0979    10.9233     2.4882     6.4397 
   H  83    8.1975     2.3554     6.3281     5.0248     9.2176     1.7084 
   H  84    3.6893     3.9698     1.8858     7.2497     5.9105     4.0851 
   H  85   11.3483     3.6892     8.4779     1.8858    13.0576     5.9104 
   H  86    2.5308     9.3261     5.9267    12.7495     1.0313     7.8256 
   H  87    6.5694     2.5308     5.0023     5.9266     7.6296     1.0313 
   H  88    6.3209     1.8386     4.3029     5.3663     7.8023     1.9768 
   H  89    7.0711     0.9094     4.6731     4.4180     8.7219     2.5500 
   H  90    1.8386     9.1723     5.3663    12.5060     1.9768     8.0165 
   H  91    0.9093     8.3051     4.4180    11.5983     2.5500     7.3659 
   H  92    3.3810     7.1648     5.2631    10.6984     2.5563     5.1032 
   H  93    9.4261     3.3810     7.6331     5.2630    10.2152     2.5563 
   H  94    5.6515     6.8576     6.6685    10.3156     4.5352     3.9066 
   H  95   11.5834     5.6515     9.9925     6.6685    11.9666     4.5352 
   H  96   10.2031     8.0857     7.0217     7.5785    13.4986    11.0947 
   H  97    9.3871     7.0280     6.0946     6.7286    12.6308    10.0208 
   H  98    9.3797     7.0181     9.2839     9.7119     8.5688     3.7821 
   H  99   10.1953     8.0759    10.2948    10.6824     9.0940     4.8560 
   H 100   14.0272     6.3807    11.0278     3.5242    15.7776     8.5141 
   H 101   14.0268     6.3798    11.1995     4.0294    15.5638     8.1111 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.6591     0.0000 
   O   9    6.6847     3.0000     0.0000 
   O  10    3.0000     9.5205     7.6591     0.0000 
   O  11    7.8525     1.7321     1.7320     9.1999     0.0000 
   O  12    1.7321     7.8525     6.2197     1.7320     7.6591     0.0000 
   O  13    6.0309     8.0123     5.1691     4.6766     6.8923     4.4359 
   O  14    9.4095    10.7873    12.4976    12.3021    12.2967    11.1077 
   O  15    9.8297     2.6696     5.5926    11.9896     4.0250    10.2810 
   N  16    4.6483    11.2513    11.0402     6.3149    11.9089     6.0693 
   N  17    5.8261     4.6484     6.3149     8.6713     6.0693     7.0123 
   N  18    5.6063     7.1829     8.4378     8.6029     8.4826     7.1966 
   N  19    7.1829    13.7506    13.6274     8.4378    14.4721     8.4826 
   N  20    4.6591     3.0000     3.0000     6.6847     3.4641     4.9707 
   N  21    3.0000    10.6591     9.5205     3.0000    10.7989     3.4641 
   C  22    6.6747     6.1206     7.9324     9.6431     7.6269     8.0783 
   C  23    6.1206    12.1529    12.2547     7.9323    12.9769     7.6269 
   C  24    7.6724     6.5436     8.6168    10.6430     8.1448     9.0765 
   C  25    7.1662     7.1097     8.9172    10.1637     8.6264     8.6730 
   C  26    6.5436    12.0040    12.3511     8.6168    12.9466     8.1448 
   C  27    7.1097    12.9253    13.1551     8.9172    13.8178     8.6264 
   C  28    5.7436     6.2558     7.7064     8.7303     7.6223     7.2078 
   C  29    6.2557    12.7516    12.6443     7.7063    13.4747     7.6222 
   C  30    5.1603    11.1999    11.2560     7.1319    11.9932     6.7103 
   C  31    6.7188     5.1604     7.1320     9.6101     6.7103     7.9713 
   C  32    5.1412     5.4163     6.7190     8.0758     6.7018     6.4815 
   C  33    5.4162    12.2295    11.9329     6.7190    12.8506     6.7017 
   C  34    3.6691    10.5232    10.1514     5.3622    11.0893     5.0693 
   C  35    5.7888     3.6691     5.3622     8.4722     5.0693     6.7635 
   C  36    3.5080    10.8376    10.1743     4.6204    11.2494     4.6264 
   C  37    4.9480     3.5081     4.6204     7.5167     4.6265     5.7948 
   C  38    3.0489     9.5192     9.2765     5.2641    10.1416     4.6402 
   C  39    6.7304     3.0489     5.2641     9.3108     4.6402     7.5851 
   C  40    2.6457    10.1959     9.3263     3.6055    10.4861     3.6056 
   C  41    5.2313     2.6457     3.6055     7.5062     3.6056     5.7764 
   C  42    3.6591     4.0000     3.6056     5.7764     4.3589     4.0484 
   C  43    4.0000    11.6591    10.4861     3.6056    11.7871     4.3589 
   C  44    2.0073     8.8022     8.3517     4.3908     9.3046     3.6231 
   C  45    6.9212     2.0074     4.3908     9.2806     3.6231     7.5499 
   C  46    6.2197     1.7320     3.4641     8.4061     3.0000     6.6847 
   C  47    1.7320     9.1999     8.4061     3.4641     9.5205     3.0000 
   C  48    2.8375     4.8916     3.9664     4.7784     5.0196     3.0528 
   C  49    4.8916    12.5351    11.2230     3.9664    12.5856     5.0196 
   C  50    2.8375     4.8916     4.5747     5.2942     5.3535     3.5754 
   C  51    4.8916    12.5351    11.4521     4.5747    12.7224     5.3535 
   C  52    2.6457    10.1959     8.8306     2.0000    10.1960     2.6458 
   C  53    5.2313     2.6457     2.0000     6.8807     2.6458     5.2313 
   C  54    1.0000     8.6591     7.6160     2.6458     8.8306     2.0000 
   C  55    6.6591     1.0000     2.6458     8.5628     2.0000     6.8807 
   C  56    6.2197     1.7320     1.7321     7.8525     1.7321     6.2197 
   C  57    1.7320     9.1999     7.8525     1.7321     9.2000     1.7321 
   C  58    2.0000     8.8306     7.2113     1.0000     8.6591     1.0000 
   C  59    6.8807     2.0000     1.0000     8.2049     1.0000     6.6591 
   H  60    7.3236    13.3925    13.5187     8.9448    14.2372     8.7735 
   H  61    7.6632    13.2643    13.6018     9.5273    14.2109     9.2051 
   H  62    7.0237    12.1666    12.6525     9.1852    13.1762     8.6555 
   H  63    6.0747    11.3854    11.7624     8.2829    12.3374     7.7127 
   H  64    8.2439     7.0237     9.1852    11.2239     8.6555     9.6719 
   H  65    7.8423     6.0747     8.2829    10.7788     7.7127     9.1698 
   H  66    6.7258     7.3236     8.9448     9.7256     8.7735     8.2810 
   H  67    7.6702     7.6633     9.5273    10.6702     9.2051     9.2109 
   H  68    6.3221    13.0689    12.8294     7.5329    13.7259     7.5878 
   H  69    6.2321     6.7468     8.2996     9.2294     8.1625     7.7426 
   H  70    5.4392    11.0834    11.3049     7.5843    11.9576     7.0517 
   H  71    4.6320    10.5840    10.6440     6.7606    11.3734     6.2280 
   H  72    7.3247     5.4393     7.5843    10.2257     7.0518     8.5903 
   H  73    6.9435     4.6320     6.7606     9.7693     6.2280     8.0960 
   H  74    5.0198    12.0576    11.6191     6.1476    12.6023     6.2152 
   H  75    5.8469    12.8005    12.4293     6.9136    13.3865     7.0379 
   H  76    4.7257     5.0198     6.1476     7.6095     6.2152     5.9801 
   H  77    4.6735     5.8469     6.9136     7.6440     7.0379     6.0981 
   H  78    7.3112    14.0926    13.8500     8.3458    14.7544     8.5173 
   H  79    7.6711    14.0486    14.0353     9.0250    14.8276     9.0190 
   H  80    5.0624     7.3113     8.3458     8.0501     8.5174     6.6873 
   H  81    6.1363     7.6712     9.0250     9.1233     9.0190     7.7556 
   H  82    3.8859    11.5142    10.4973     3.9616    11.7325     4.4917 
   H  83    3.8663     3.8859     3.0773     5.6829     4.0032     3.9842 
   H  84    1.7865     8.1941     7.8254     4.5015     8.7301     3.5020 
   H  85    7.5208     1.7865     4.5015     9.8291     3.5020     8.1015 
   H  86    5.4754    13.1284    11.8414     4.5631    13.1977     5.6395 
   H  87    2.2203     5.4754     4.5631     4.3299     5.6395     2.5988 
   H  88    2.2655     5.5102     5.1079     4.8824     5.9555     3.1997 
   H  89    3.1942     4.7783     4.8472     5.8175     5.4390     4.1174 
   H  90    5.5102    13.1497    12.0692     5.1079    13.3425     5.9555 
   H  91    4.7782    12.3605    11.4223     4.8471    12.6306     5.4389 
   H  92    3.1408    10.5627     9.0484     1.7732    10.4743     2.8292 
   H  93    5.0480     3.1408     1.7732     6.4606     2.8292     4.8603 
   H  94    3.3533     9.3880     7.3687     0.6200     8.9596     1.8396 
   H  95    7.1887     3.3533     0.6200     7.9872     1.8396     6.6195 
   H  96   10.0022    11.0960    12.9099    12.9060    12.6421    11.6939 
   H  97    8.9611    10.1676    11.8888    11.8846    11.6774    10.6435 
   H  98    5.6479     7.4146     4.6063     4.5954     6.3358     4.1309 
   H  99    6.6414     8.1967     5.2771     5.2676     6.9737     5.0552 
   H 100   10.2415     3.2622     6.2058    12.4794     4.6450    10.7621 
   H 101   10.0559     2.6222     5.4005    12.0991     3.7537    10.4085 

              O  13      O  14      O  15      N  16      N  17      N  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14   14.8767     0.0000 
   O  15   10.6767    10.6766     0.0000 
   N  16   10.5019     7.5780    12.8199     0.0000 
   N  17    9.5808     6.2392     5.3414     7.6590     0.0000 
   N  18   10.7081     4.2101     7.8654     5.7320     2.5876     0.0000 
   N  19   12.8710     8.2900    15.1718     2.5876     9.8922     7.6590 
   N  20    6.2707     9.5650     5.3108     8.4554     3.5302     5.4515 
   N  21    7.5795    10.4698    12.7928     3.5302     8.4115     7.4505 
   C  22   11.0345     4.6737     6.3418     7.4855     1.6181     1.7820 
   C  23   12.0625     6.7519    13.4642     1.6181     8.1563     5.8807 
   C  24   11.9559     4.3461     6.3542     8.2555     2.4049     2.5335 
   C  25   11.8568     3.6785     7.1942     7.3426     2.6045     1.7025 
   C  26   12.5592     5.8033    13.1335     2.4049     7.7933     5.3731 
   C  27   13.0618     6.6000    14.1106     2.6046     8.7736     6.3710 
   C  28   10.3900     4.7970     6.8655     6.5418     1.6181     1.0000 
   C  29   12.0388     7.7455    14.1929     1.6181     8.9309     6.7559 
   C  30   11.1397     6.6334    12.5843     1.0000     7.3133     5.1652 
   C  31   10.5722     5.6285     5.3591     8.1140     1.0000     2.5876 
   C  32    9.4568     5.7940     6.3175     6.6649     1.0000     1.7821 
   C  33   11.0982     8.2042    13.8192     1.0000     8.6545     6.6765 
   C  34    9.5023     7.9461    12.2270     1.0000     7.2077     5.5536 
   C  35    8.9167     7.2355     4.6247     8.2080     1.0000     3.5202 
   C  36    8.9948     8.9838    12.7067     1.7701     7.8711     6.4304 
   C  37    7.8897     7.8772     5.0477     7.8507     1.7701     3.8767 
   C  38    9.0518     7.4014    11.1886     1.7701     6.1749     4.6304 
   C  39    9.3329     7.7426     3.6095     9.2445     1.7702     4.3527 
   C  40    7.9550     9.4702    12.2044     2.7152     7.6161     6.5051 
   C  41    7.2673     8.9003     4.5994     8.6059     2.7152     4.9178 
   C  42    5.9185     9.3379     6.2634     7.5582     3.6625     5.1407 
   C  43    8.2750    10.9838    13.7841     3.6625     9.3286     8.2180 
   C  44    8.0186     8.0063    10.6374     2.7151     5.8733     4.7615 
   C  45    8.7941     8.7829     2.9784     9.8777     2.7151     5.2961 
   C  46    7.7528     9.3009     3.6233     9.5618     3.0693     5.5206 
   C  47    7.4335     9.0365    11.2073     3.0693     6.6884     5.7698 
   C  48    5.2434     9.7230     7.2387     7.0768     4.4310     5.5185 
   C  49    8.6142    11.8849    14.7117     4.4311    10.3203     9.2102 
   C  50    6.2340     8.7266     6.9923     6.5591     3.5459     4.5201 
   C  51    9.2507    11.0845    14.5920     3.5460     9.9724     8.6490 
   C  52    6.6023    11.0238    12.4508     4.4272     8.3805     7.7250 
   C  53    5.7551    10.5383     5.2181     9.2893     4.4272     6.4455 
   C  54    6.4341     9.6729    10.8152     4.0692     6.6493     6.1202 
   C  55    7.3420    10.2992     3.4861    10.3066     4.0693     6.5040 
   C  56    6.3571    10.8788     4.3821    10.1812     4.6528     6.9164 
   C  57    5.9636    10.6536    11.4751     4.6528     7.5474     7.1169 
   C  58    4.9703    11.3317    11.2269     5.6381     7.7099     7.6038 
   C  59    6.1001    11.8708     4.6073    11.0207     5.6381     7.9160 
   H  60   13.2056     7.2021    14.6410     2.7043     9.3119     6.9445 
   H  61   13.6383     6.3683    14.3527     3.2125     9.0117     6.5421 
   H  62   13.0519     5.3427    13.1776     3.0174     7.8405     5.3438 
   H  63   12.1038     5.5201    12.5187     2.2689     7.1797     4.7802 
   H  64   12.5756     4.0421     6.6422     8.6057     3.0174     2.9475 
   H  65   11.8434     4.9229     5.7582     8.7218     2.2689     2.9918 
   H  66   11.6255     3.5545     7.6026     6.7259     2.7042     1.1528 
   H  67   12.4609     3.1348     7.6125     7.5333     3.2125     2.0998 
   H  68   11.9685     8.3647    14.5924     1.8211     9.3710     7.2678 
   H  69   10.9992     4.1980     7.1755     6.6382     2.1027     0.9064 
   H  70   11.4590     6.0210    12.3509     1.6116     7.0377     4.7720 
   H  71   10.6420     6.5056    11.9942     1.1202     6.7451     4.6784 
   H  72   11.1598     5.4298     5.3341     8.5432     1.6116     2.8881 
   H  73   10.4487     6.1842     4.7390     8.6218     1.1202     3.1854 
   H  74   10.5817     8.6348    13.7463     1.1201     8.6671     6.8294 
   H  75   11.3903     8.7107    14.4216     1.6116     9.2704     7.2937 
   H  76    8.8471     6.3921     6.1594     6.6867     1.1201     2.2973 
   H  77    9.3037     5.7181     6.8904     6.0479     1.6115     1.5352 
   H  78   12.8596     8.9069    15.5886     2.8491    10.3412     8.1674 
   H  79   13.4236     8.0571    15.3810     3.0317    10.0688     7.7507 
   H  80   10.3300     4.5467     8.1868     5.1590     2.8491     0.6200 
   H  81   11.3210     3.5902     8.1992     5.8585     3.0317     0.6200 
   H  82    8.5872    10.3965    13.5608     3.0425     8.9670     7.7348 
   H  83    5.3974     9.9559     6.3075     7.9928     4.2087     5.7604 
   H  84    7.8027     7.8038    10.0174     3.2148     5.2878     4.3347 
   H  85    9.1334     9.1343     2.3584    10.4895     3.2148     5.8020 
   H  86    9.1920    12.1146    15.2810     4.5751    10.8157     9.6064 
   H  87    5.3486     9.5329     7.7653     6.4965     4.5750     5.3604 
   H  88    6.2950     8.5857     7.5767     5.9707     3.8151     4.4161 
   H  89    6.8399     8.1696     6.7007     6.5070     2.9405     3.9595 
   H  90    9.7822    11.3921    15.1920     3.8151    10.5253     9.1230 
   H  91    9.4999    10.4979    14.3417     2.9405     9.6058     8.1733 
   H  92    6.4496    11.6408    12.8750     4.9377     8.9310     8.3355 
   H  93    5.1360    10.9677     5.7640     9.2910     4.9377     6.8265 
   H  94    4.0941    12.7360    11.9114     6.9128     8.8517     8.9486 
   H  95    5.1341    13.1074     5.8443    11.5993     6.9129     9.0561 
   H  96   15.4168     0.6201    10.8450     8.1862     6.6157     4.7211 
   H  97   14.3432     0.6200    10.0816     7.4064     5.6220     3.6484 
   H  98    0.6201    14.3431    10.0816    10.1932     8.9808    10.1612 
   H  99    0.6200    15.4167    10.8450    11.1217    10.0223    11.2349 
   H 100   11.2744    10.5421     0.6200    13.0652     5.4890     7.9491 
   H 101   10.5421    11.2744     0.6201    13.2104     5.8263     8.3777 

              N  19      N  20      N  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   N  19    0.0000 
   N  20   11.0114     0.0000 
   N  21    5.4515     7.6591     0.0000 
   C  22    9.4387     5.1246     8.9054     0.0000 
   C  23    1.7820     9.5152     5.1246     7.6590     0.0000 
   C  24   10.0643     5.9268     9.8554     1.0000     8.2835     0.0000 
   C  25    9.0846     6.0734     9.1459     1.0000     7.3059     1.0000 
   C  26    2.5334     9.5105     5.9268     7.1208     1.0000     7.6591 
   C  27    1.7024    10.3657     6.0734     8.1207     1.0000     8.6546 
   C  28    8.5836     4.7697     7.9094     1.0000     6.8135     1.9563 
   C  29    1.0000    10.0132     4.7697     8.5379     1.0000     9.2022 
   C  30    2.5876     8.5298     4.4613     6.9453     1.0000     7.6422 
   C  31   10.1996     4.4613     9.1854     1.0000     8.4311     1.4863 
   C  32    8.8936     3.7711     7.5678     1.6181     7.1613     2.6045 
   C  33    1.7821     9.4070     3.7711     8.4423     1.6181     9.1866 
   C  34    3.5202     7.6589     2.7087     7.2388     2.5876     8.0830 
   C  35   10.5482     2.7087     8.5638     2.5877     8.8495     3.2673 
   C  36    3.8767     7.8924     1.7603     8.0571     3.3679     8.9400 
   C  37   10.2970     1.7603     7.8249     3.3679     8.6654     4.1705 
   C  38    4.3526     6.6923     3.0693     6.2683     3.0891     7.1421 
   C  39   11.5660     3.0693     9.5592     3.0892     9.8548     3.5077 
   C  40    4.9178     7.2113     1.0000     8.0101     4.3330     8.9439 
   C  41   11.1074     1.0000     8.2049     4.3331     9.5243     5.0647 
   C  42   10.1312     1.0000     6.6591     5.1506     8.6884     6.0467 
   C  43    5.1407     8.6591     1.0000     9.7412     5.1506    10.6716 
   C  44    5.2961     5.8933     2.6903     6.2351     4.1230     7.1737 
   C  45   12.2778     2.6902     9.8522     4.1230    10.6039     4.5419 
   C  46   12.0410     1.7320     9.1999     4.6378    10.4290     5.2168 
   C  47    5.5205     6.2197     1.7320     7.1817     4.6377     8.1387 
   C  48    9.6645     1.9318     5.8146     5.8083     8.3325     6.7524 
   C  49    5.5185     9.5382     1.9318    10.7408     5.8084    11.6696 
   C  50    9.1312     1.9318     5.8146     4.8491     7.6947     5.8095 
   C  51    4.5201     9.5382     1.9318    10.2539     4.8491    11.1505 
   C  52    6.4455     7.2113     1.0000     9.0480     6.0400    10.0254 
   C  53   11.8632     1.0000     8.2049     6.0400    10.4124     6.7947 
   C  54    6.5040     5.6591     2.0000     7.3578     5.6328     8.3439 
   C  55   12.8246     2.0000     9.6591     5.6328    11.2535     6.1851 
   C  56   12.7415     1.7320     9.1999     6.2622    11.2459     6.9088 
   C  57    6.9163     6.2197     1.7320     8.3236     6.2622     9.3142 
   C  58    7.9160     5.9182     2.6458     8.6513     7.2412     9.6508 
   C  59   13.5952     2.6458     9.8132     7.2413    12.1388     7.8596 
   H  60    1.1527    10.7767     6.0306     8.7035     1.2648     9.2551 
   H  61    2.0998    10.7727     6.6925     8.2579     1.5968     8.7293 
   H  62    2.9474     9.7669     6.5309     7.0479     1.5967     7.5142 
   H  63    2.9917     8.9068     5.7062     6.5386     1.2647     7.1059 
   H  64   10.3025     6.5309    10.3555     1.5968     8.5293     0.6200 
   H  65   10.6006     5.7062    10.1545     1.2648     8.8186     0.6200 
   H  66    8.4707     6.0306     8.5979     1.2647     6.6911     1.5967 
   H  67    9.1291     6.6925     9.5316     1.5968     7.3639     1.2648 
   H  68    0.9064    10.2749     4.5501     9.0478     1.6153     9.7388 
   H  69    8.5420     5.3782     8.2584     0.9063     6.7611     1.6386 
   H  70    2.8881     8.5051     5.0035     6.5528     1.1202     7.2018 
   H  71    3.1853     7.9101     4.2377     6.4492     1.6116     7.1853 
   H  72   10.5466     5.0034     9.7496     1.1202     8.7687     1.1063 
   H  73   10.7577     4.2377     9.5221     1.6117     8.9958     1.9175 
   H  74    2.2973     9.1833     3.1778     8.5704     2.1990     9.3583 
   H  75    1.5351     9.9542     3.9209     9.0610     2.0015     9.8007 
   H  76    9.0130     3.1778     7.2929     2.1990     7.3170     3.1629 
   H  77    8.2968     3.9209     6.9989     2.0014     6.5751     3.0002 
   H  78    0.6200    11.3036     5.3458     9.9493     2.3266    10.6004 
   H  79    0.6200    11.3635     6.0472     9.5194     1.9172    10.0944 
   H  80    7.1682     5.3458     6.8342     2.3266     5.3998     3.1362 
   H  81    7.6168     6.0472     7.8313     1.9172     5.8355     2.4489 
   H  82    4.6018     8.5197     1.0312     9.3001     4.5373    10.2139 
   H  83   10.5761     1.0312     6.8458     5.7299     9.1788     6.6069 
   H  84    5.8020     5.3025     3.1812     5.7262     4.5176     6.6830 
   H  85   12.8786     3.1811    10.4616     4.5176    11.1960     4.8297 
   H  86    5.3604    10.1297     2.4882    11.1767     5.8409    12.0902 
   H  87    9.0834     2.4882     5.2053     5.8409     7.7869     6.8128 
   H  88    8.5497     2.5501     5.2180     4.9735     7.1468     5.9591 
   H  89    9.0484     1.9768     6.1019     4.2296     7.5386     5.1896 
   H  90    4.4161    10.1539     2.5501    10.7572     4.9736    11.6383 
   H  91    3.9595     9.3757     1.9767     9.8116     4.2296    10.6896 
   H  92    6.8265     7.5997     1.4158     9.6376     6.5382    10.6188 
   H  93   11.8761     1.4158     7.9735     6.5382    10.4851     7.3259 
   H  94    9.0561     6.6363     3.6200     9.9026     8.5289    10.9020 
   H  95   14.1870     3.6200     9.9746     8.5289    12.8353     9.1966 
   H  96    8.8338    10.0052    11.0897     5.0197     7.3274     4.5835 
   H  97    8.3101     8.9645    10.1607     4.0538     6.7027     3.7400 
   H  98   12.6094     5.6533     7.4051    10.4468    11.7315    11.3616 
   H  99   13.4896     6.6460     8.1882    11.5032    12.6814    12.4104 
   H 100   15.3707     5.7948    13.1826     6.3507    13.6436     6.2655 
   H 101   15.5966     5.4602    13.0390     6.8953    13.9054     6.9434 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.6650     0.0000 
   C  27    7.6591     1.0000     0.0000 
   C  28    1.4863     6.3479     7.3429     0.0000 
   C  29    8.2354     1.9562     1.4863     7.6590     0.0000 
   C  30    6.6919     1.4864     1.9564     6.0514     1.6180     0.0000 
   C  31    1.9563     7.9585     8.9552     1.6180     9.2702     7.6590 
   C  32    2.4049     6.8187     7.7933     1.0001     7.9312     6.3136 
   C  33    8.2555     2.6045     2.4049     7.5112     1.0001     1.6180 
   C  34    7.2299     3.2673     3.5848     6.2581     2.5876     1.7820 
   C  35    3.5848     8.5638     9.5265     2.5877     9.5682     7.9606 
   C  36    8.1252     4.1705     4.3276     7.0627     3.0892     2.7169 
   C  37    4.3276     8.4961     9.4212     3.0892     9.3019     7.7269 
   C  38    6.3259     3.5077     4.0684     5.2778     3.3679     2.1140 
   C  39    4.0684     9.5353    10.5076     3.3680    10.5902     8.9788 
   C  40    8.2056     5.0647     5.3132     7.0106     4.1230     3.5812 
   C  41    5.3132     9.4145    10.3176     4.1231    10.1080     8.5638 
   C  42    6.0276     8.7503     9.5696     4.6140     9.1370     7.6940 
   C  43    9.9203     6.0467     6.0276     8.7416     4.6140     4.6542 
   C  44    6.4557     4.5419     5.1071     5.2360     4.3330     3.1546 
   C  45    5.1071    10.3498    11.3053     4.3330    11.2896     9.6939 
   C  46    5.6377    10.2720    11.1948     4.6326    11.0432     9.4815 
   C  47    7.4544     5.2168     5.6377     6.1881     4.6326     3.7506 
   C  48    6.6138     8.5049     9.2586     5.1475     8.6849     7.3326 
   C  49   10.9127     6.7524     6.6138     9.7411     5.1476     5.4310 
   C  50    5.6298     7.7774     8.5834     4.1570     8.1370     6.6990 
   C  51   10.3460     5.8095     5.6298     9.2560     4.1570     4.5393 
   C  52    9.3914     6.7947     7.0068     8.0692     5.7413     5.3126 
   C  53    7.0068    10.4474    11.2835     5.7413    10.8690     9.4200 
   C  54    7.7536     6.1851     6.6328     6.3910     5.6279     4.7315 
   C  55    6.6328    11.1451    12.0496     5.6279    11.8247    10.2897 
   C  56    7.2560    11.2264    12.0909     6.1175    11.7437    10.2614 
   C  57    8.7426     6.9088     7.2560     7.3658     6.1175     5.4282 
   C  58    9.1643     7.8596     8.2377     7.7336     7.1160     6.3864 
   C  59    8.2377    12.1545    13.0023     7.1160    12.6011    11.1480 
   H  60    8.2615     1.5967     0.6200     7.9077     1.2714     2.2628 
   H  61    7.7295     1.2648     0.6200     7.5306     2.0742     2.5038 
   H  62    6.5145     0.6200     1.2648     6.3368     2.5037     2.0742 
   H  63    6.1171     0.6200     1.5968     5.7478     2.2627     1.2715 
   H  64    1.2648     7.8504     8.8365     2.5037     9.4712     7.9422 
   H  65    1.5968     8.2218     9.2197     2.2628     9.7224     8.1463 
   H  66    0.6200     6.0634     7.0597     1.2714     7.6173     6.0719 
   H  67    0.6200     6.6574     7.6385     2.0742     8.3196     6.8208 
   H  68    8.7812     2.5756     2.0345     8.1487     0.6200     2.1026 
   H  69    0.9343     6.2146     7.2145     0.6200     7.6493     6.0650 
   H  70    6.2340     1.1063     1.8607     5.6969     2.0014     0.6200 
   H  71    6.2561     1.9175     2.5353     5.5312     2.1989     0.6200 
   H  72    1.8606     8.2404     9.2403     2.0014     9.6373     8.0373 
   H  73    2.5353     8.5469     9.5415     2.1990     9.8183     8.2030 
   H  74    8.4538     3.1629     3.0222     7.6143     1.6117     2.0014 
   H  75    8.8657     3.0002     2.6054     8.1311     1.1203     2.1990 
   H  76    3.0222     7.0536     8.0076     1.6117     8.0335     6.4255 
   H  77    2.6054     6.2667     7.2318     1.1202     7.3292     5.7130 
   H  78    9.6274     3.1361     2.3225     9.0744     1.4158     3.0317 
   H  79    9.1038     2.4488     1.4896     8.7012     1.4157     2.8491 
   H  80    2.3225     4.9623     5.9517     1.4158     6.2438     4.6382 
   H  81    1.4897     5.2363     6.2355     1.4157     6.7541     5.2031 
   H  82    9.4367     5.4279     5.4250     8.3003     4.0283     4.0347 
   H  83    6.6227     9.2797    10.0778     5.2218     9.5876     8.1806 
   H  84    6.0092     4.8297     5.4786     4.7322     4.8218     3.5252 
   H  85    5.4785    10.9230    11.8845     4.8218    11.8923    10.2930 
   H  86   11.3073     6.8128     6.5831    10.1769     5.0993     5.5661 
   H  87    6.5831     7.9987     8.7259     5.0993     8.1092     6.7881 
   H  88    5.6763     7.2730     8.0527     4.1900     7.5586     6.1481 
   H  89    5.0181     7.5444     8.3909     3.5509     8.0490     6.5543 
   H  90   10.8129     5.9591     5.6763     9.7622     4.1900     4.7835 
   H  91    9.8629     5.1896     5.0181     8.8177     3.5509     3.9294 
   H  92    9.9969     7.3259     7.4892     8.6632     6.1768     5.8513 
   H  93    7.4892    10.5783    11.3825     6.1768    10.8893     9.4870 
   H  94   10.4693     9.1966     9.5168     9.0159     8.3188     7.7141 
   H  95    9.5168    12.9471    13.7426     8.3189    13.2077    11.8359 
   H  96    4.0199     6.3676     7.1370     5.2384     8.3169     7.2358 
   H  97    3.0586     5.7901     6.6432     4.1948     7.7023     6.4933 
   H  98   11.2798    12.1911    12.7284     9.8186    11.7531    10.7922 
   H  99   12.3443    13.1740    13.6806    10.8864    12.6587    11.7571 
   H 100    7.1516    13.2709    14.2565     6.9516    14.4006    12.7859 
   H 101    7.7664    13.6041    14.5746     7.3795    14.6119    13.0100 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.6180     0.0000 
   C  33    9.0936     7.6590     0.0000 
   C  34    7.7655     6.2359     1.7820     0.0000 
   C  35    1.7820     1.7821     9.2080     7.6591     0.0000 
   C  36    8.5076     6.9318     2.1140     1.0416     8.2230     0.0000 
   C  37    2.7169     2.1140     8.8435     7.2024     1.0416     7.6590 
   C  38    6.7558     5.2093     2.7169     1.0416     6.6175     1.8000 
   C  39    2.1141     2.7170    10.2444     8.7007     1.0416     9.2589 
   C  40    8.3447     6.7338     3.1546     1.8001     7.8475     1.0416 
   C  41    3.5812     3.1546     9.5855     7.8880     1.8001     8.2423 
   C  42    4.6542     3.6309     8.4933     6.7304     3.0489     6.9212 
   C  43   10.0721     8.4589     3.6308     3.0489     9.5192     2.0074 
   C  44    6.5766     4.9708     3.5812     1.8001     6.1705     2.0693 
   C  45    3.1546     3.5812    10.8748     9.2589     1.8000     9.7283 
   C  46    3.7506     3.7403    10.5469     8.8646     2.0693     9.2371 
   C  47    7.4537     5.8364     3.7403     2.0693     6.8780     1.7760 
   C  48    5.4309     4.2167     7.9667     6.1856     3.9400     6.2506 
   C  49   11.0701     9.4560     4.2167     3.9400    10.4933     2.9089 
   C  50    4.5392     3.2433     7.4971     5.7384     3.1924     5.9624 
   C  51   10.6609     9.0639     3.2433     3.1924    10.2361     2.2230 
   C  52    9.2213     7.6106     4.7464     3.5321     8.4154     2.6799 
   C  53    5.3126     4.7465    10.2205     8.4532     3.5321     8.6042 
   C  54    7.4979     5.8917     4.7220     3.0693     6.6923     2.6902 
   C  55    4.7315     4.7220    11.2785     9.5592     3.0693     9.8522 
   C  56    5.4282     5.1543    11.1272     9.3710     3.6766     9.5614 
   C  57    8.4235     6.8294     5.1543     3.6766     7.5194     3.0415 
   C  58    8.6382     7.0916     6.1543     4.6536     7.5513     4.0416 
   C  59    6.3864     6.1543    11.9492    10.1791     4.6536    10.3035 
   H  60    9.5234     8.3250     2.2689     3.7043    10.0415     4.3250 
   H  61    9.1288     8.0471     3.0174     4.1835     9.8032     4.9450 
   H  62    7.9277     6.8883     3.2124     3.8545     8.6566     4.7780 
   H  63    7.3616     6.2026     2.7042     3.0018     7.9449     3.9767 
   H  64    2.0742     3.2125     9.5138     8.4912     3.8545     9.3778 
   H  65    1.2716     2.7043     9.6683     8.4985     3.0018     9.3219 
   H  66    2.2627     2.2689     7.6362     6.6284     3.7043     7.5359 
   H  67    2.5038     3.0174     8.4128     7.4981     4.1835     8.4288 
   H  68    9.7518     8.3715     0.9063     2.6832     9.9705     2.9737 
   H  69    1.8211     1.6153     7.5825     6.4451     3.0990     7.3036 
   H  70    7.3138     6.0437     2.1989     2.2972     7.7408     3.2813 
   H  71    7.1276     5.7452     2.0014     1.5351     7.3695     2.5608 
   H  72    0.6200     2.1989     9.5113     8.2436     2.2972     9.0176 
   H  73    0.6200     2.0014     9.6087     8.2297     1.5351     8.9330 
   H  74    9.1676     7.6817     0.6200     1.5350     9.1614     1.5902 
   H  75    9.7136     8.2757     0.6201     2.2972     9.8148     2.4115 
   H  76    2.0014     0.6200     7.6864     6.1728     1.5351     6.7931 
   H  77    2.1989     0.6200     7.0430     5.6167     2.2972     6.3211 
   H  78   10.6860     9.3412     1.9172     3.6991    10.9644     3.8914 
   H  79   10.3191     9.0754     2.3266     4.0025    10.7667     4.4390 
   H  80    3.0317     1.9172     6.1167     4.9469     3.6992     5.8139 
   H  81    2.8491     2.3266     6.7664     5.7828     4.0025     6.7079 
   H  82    9.6750     8.0706     3.0372     2.4519     9.2127     1.4128 
   H  83    5.1892     4.2335     8.9070     7.1316     3.5212     7.2488 
   H  84    6.0191     4.4056     4.1259     2.3594     5.5591     2.6893 
   H  85    3.5252     4.1259    11.4873     9.8768     2.3593    10.3483 
   H  86   11.5415     9.9329     4.2254     4.2072    11.0209     3.2116 
   H  87    5.5661     4.2254     7.3734     5.5914     4.2072     5.6346 
   H  88    4.7834     3.3561     6.8991     5.1340     3.6019     5.3428 
   H  89    3.9294     2.6261     7.4720     5.7483     2.6566     6.0776 
   H  90   11.1931     9.6048     3.3561     3.6019    10.8126     2.7002 
   H  91   10.2587     8.6765     2.6261     2.6566     9.9194     1.7553 
   H  92    9.7874     8.1818     5.1770     4.0793     8.9293     3.1710 
   H  93    5.8513     5.1770    10.1972     8.4186     4.0793     8.4945 
   H  94    9.8106     8.3129     7.3334     5.9517     8.5848     5.2310 
   H  95    7.7141     7.3335    12.4810    10.6991     5.9517    10.6902 
   H  96    5.9403     6.2385     8.7980     8.5641     7.6031     9.6023 
   H  97    5.0092     5.1938     8.0908     7.7025     6.6175     8.7317 
   H  98    9.9700     8.8770    10.8300     9.1935     8.3057     8.7421 
   H  99   11.0072     9.9403    11.7174    10.1221     9.3231     9.6133 
   H 100    5.3932     6.4822    14.0651    12.5085     4.8583    13.0275 
   H 101    5.9049     6.7861    14.2077    12.5867     5.0561    13.0280 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    6.1705     0.0000 
   C  39    1.8001     7.6591     0.0000 
   C  40    7.1803     2.0693     8.8646     0.0000 
   C  41    1.0417     6.8780     2.0693     7.6591     0.0000 
   C  42    2.0073     5.7888     3.6691     6.2197     1.7320     0.0000 
   C  43    8.8022     3.6691    10.5232     1.7320     9.1999     7.6591 
   C  44    5.5897     1.0416     7.2024     1.7761     6.1893     4.9480 
   C  45    2.0693     8.2230     1.0416     9.2371     1.7760     3.5080 
   C  46    1.7761     7.8475     1.8001     8.6591     1.0000     2.6457 
   C  47    6.1893     1.8001     7.8880     1.0000     6.6591     5.2313 
   C  48    2.9088     5.3175     4.6362     5.4665     2.7320     1.0000 
   C  49    9.7558     4.6362    11.4907     2.7320    10.1177     8.5397 
   C  50    2.2229     4.7900     4.0202     5.3057     2.3941     1.0000 
   C  51    9.5737     4.0202    11.2563     2.3941    10.0318     8.5397 
   C  52    7.5930     3.6766     9.3710     1.7320     7.8525     6.2197 
   C  53    2.6799     7.5194     3.6766     7.8525     1.7320     1.7320 
   C  54    5.8933     2.7087     7.6589     1.7320     6.2197     4.6591 
   C  55    2.6903     8.5638     2.7087     9.1999     1.7320     3.0000 
   C  56    3.0416     8.4154     3.5321     8.8306     2.0000     2.6457 
   C  57    6.6636     3.5321     8.4532     2.0000     6.8807     5.2313 
   C  58    6.6203     4.4241     8.4199     3.0000     6.6847     4.9707 
   C  59    4.0416     9.2507     4.4241     9.5205     3.0000     3.4641 
   H  60    9.8966     4.3215    11.0336     5.3458    10.7706     9.9530 
   H  61    9.7561     4.6150    10.7636     5.9253    10.6784    10.0044 
   H  62    8.6624     4.0169     9.6006     5.6545     9.6111     9.0469 
   H  63    7.8774     3.0785     8.9187     4.7951     8.7990     8.1587 
   H  64    4.7780     7.5778     4.0169     9.4286     5.6545     6.6652 
   H  65    3.9767     7.5322     3.0785     9.2675     4.7951     5.9256 
   H  66    4.3250     5.7388     4.3215     7.6468     5.3458     5.8832 
   H  67    4.9450     6.6380     4.6150     8.5739     5.9253     6.6442 
   H  68    9.6531     3.5843    11.0007     4.0139    10.4231     9.3720 
   H  69    3.6792     5.5048     3.7847     7.3317     4.7050     5.2339 
   H  70    7.5854     2.4116     8.7415     4.0893     8.4666     7.7137 
   H  71    7.1160     1.5903     8.3927     3.2978     7.9465     7.0772 
   H  72    3.2813     7.2485     2.4116     8.8929     4.0893     5.2457 
   H  73    2.5608     7.2073     1.5903     8.7137     3.2978     4.5599 
   H  74    8.7311     2.5607    10.2023     2.6268     9.4230     8.2451 
   H  75    9.4338     3.2814    10.8525     3.4405    10.1592     9.0276 
   H  76    1.5902     5.1332     2.5608     6.5061     2.6269     3.0108 
   H  77    2.4115     4.5915     3.2814     6.1472     3.4405     3.6198 
   H  78   10.6679     4.6129    11.9903     4.9171    11.4469    10.4000 
   H  79   10.5704     4.7658    11.7716     5.4803    11.4129    10.5064 
   H  80    3.8914     4.0140     4.6130     5.8863     4.9172     4.9280 
   H  81    4.4390     4.9172     4.7659     6.8656     5.4804     5.7570 
   H  82    8.5432     3.1375    10.2304     1.3659     9.0026     7.5225 
   H  83    2.4924     6.2239     4.0287     6.4872     1.9850     0.6200 
   H  84    4.9697     1.4559     6.5888     2.3301     5.5754     4.3712 
   H  85    2.6893     8.8402     1.4558     9.8537     2.3300     4.0532 
   H  86   10.3054     4.9919    12.0264     3.2006    10.6922     9.1303 
   H  87    3.2115     4.7463     4.9919     4.8465     3.2006     1.5037 
   H  88    2.7001     4.2006     4.4962     4.6896     2.9878     1.5968 
   H  89    1.7553     4.7556     3.5477     5.5094     2.1649     1.2648 
   H  90   10.1665     4.4962    11.8368     2.9878    10.6388     9.1559 
   H  91    9.3030     3.5477    10.9489     2.1648     9.8154     8.3832 
   H  92    8.0793     4.2811     9.8679     2.2901     8.2858     6.6195 
   H  93    3.1710     7.5236     4.2811     7.6914     2.2901     1.8397 
   H  94    7.6005     5.8082     9.3791     4.2100     7.5046     5.7743 
   H  95    5.2311     9.8401     5.8082     9.8210     4.2100     4.2100 
   H  96    8.2944     8.0211     8.0472    10.0900     9.3054     9.8200 
   H  97    7.2687     7.0938     7.1233     9.1612     8.2891     8.7573 
   H  98    7.2813     8.6900     8.7140     7.7091     6.6492     5.3186 
   H  99    8.3071     9.6670     9.6887     8.5732     7.6343     6.3637 
   H 100    5.3839    11.4675     3.8207    12.5631     5.0289     6.7250 
   H 101    5.3852    11.5526     4.0692    12.4870     4.8357     6.4389 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    3.5081     0.0000 
   C  45   10.8376     7.6590     0.0000 
   C  46   10.1959     7.1803     1.0416     0.0000 
   C  47    2.6457     1.0417     8.2423     7.6591     0.0000 
   C  48    6.8115     4.3856     4.5080     3.6326     4.5052     0.0000 
   C  49    1.0000     4.5081    11.7786    11.1094     3.6326     7.6591 
   C  50    6.8115     3.9640     4.0991     3.3858     4.3087     1.0000 
   C  51    1.0000     4.0992    11.6282    11.0312     3.3858     7.7241 
   C  52    1.7320     3.0416     9.5614     8.8306     2.0000     5.3057 
   C  53    9.1999     6.6636     3.0415     2.0000     6.8807     2.3941 
   C  54    3.0000     1.7603     7.8924     7.2113     1.0000     3.8259 
   C  55   10.6591     7.8249     1.7603     1.0000     8.2049     3.8982 
   C  56   10.1959     7.5930     2.6799     1.7320     7.8525     3.3858 
   C  57    2.6457     2.6799     8.6042     7.8525     1.7320     4.3087 
   C  58    3.4641     3.4923     8.4491     7.6160     2.6458     3.9882 
   C  59   10.7989     8.3861     3.4923     2.6458     8.5628     4.0576 
   H  60    5.8832     5.3429    11.8102    11.6653     5.7735     9.5924 
   H  61    6.6442     5.6565    11.5941    11.5322     6.2253     9.7351 
   H  62    6.6652     5.0367    10.4534    10.4364     5.7620     8.8601 
   H  63    5.9256     4.0914     9.7302     9.6534     4.8415     7.9391 
   H  64   11.1502     7.6671     5.0366     5.7620     8.6491     7.3720 
   H  65   10.9993     7.4917     4.0914     4.8415     8.4271     6.6964 
   H  66    9.3534     5.9105     5.3429     5.7735     6.9218     6.3898 
   H  67   10.2725     6.8476     5.6565     6.2253     7.8637     7.2176 
   H  68    4.2756     4.4791    11.6662    11.3746     4.6404     8.8630 
   H  69    9.0547     5.5696     4.7867     5.1642     6.5549     5.7586 
   H  70    5.2457     3.4405     9.5029     9.3551     4.1521     7.4297 
   H  71    4.5599     2.6269     9.0928     8.8674     3.3228     6.7290 
   H  72   10.6234     7.1196     3.4405     4.1521     8.0176     6.0400 
   H  73   10.4318     6.9602     2.6268     3.3228     7.7959     5.4084 
   H  74    3.0108     3.2977    10.7831    10.3993     3.3066     7.6614 
   H  75    3.6198     4.0893    11.4718    11.1265     4.1362     8.4673 
   H  76    8.2141     4.7745     3.2977     3.3067     5.5718     3.6121 
   H  77    7.8760     4.3778     4.0892     4.1362     5.2670     4.0701 
   H  78    4.9280     5.4984    12.6725    12.3952     5.6098     9.8838 
   H  79    5.7569     5.7447    12.5191    12.3288     6.0382    10.0820 
   H  80    7.5982     4.1465     5.4984     5.6099     5.1597     5.2038 
   H  81    8.5570     5.1571     5.7447     6.0383     6.1842     6.1375 
   H  82    0.6200     3.0999    10.5970    10.0022     2.3547     6.7230 
   H  83    7.8425     5.3348     3.7182     2.7603     5.5176     1.0313 
   H  84    4.0533     0.6200     7.0390     6.5646     1.4559     3.8632 
   H  85   11.4487     8.2790     0.6200     1.4559     8.8582     5.0508 
   H  86    1.5037     4.9653    12.3385    11.6863     4.1441     8.2596 
   H  87    6.2035     3.7935     4.9652     4.1441     3.8859     0.6200 
   H  88    6.2123     3.3521     4.6560     3.9850     3.6915     1.2648 
   H  89    7.0883     4.0278     3.7503     3.1614     4.5103     1.5967 
   H  90    1.5968     4.6561    12.2247    11.6386     3.9850     8.3436 
   H  91    1.2648     3.7503    11.3678    10.8152     3.1613     7.6133 
   H  92    1.8397     3.6616    10.0162     9.2517     2.6200     5.6754 
   H  93    8.9596     6.6190     3.6616     2.6200     6.7424     2.2456 
   H  94    4.2100     4.9002     9.2797     8.3676     4.0130     4.7758 
   H  95   10.9284     8.9012     4.9002     4.0130     8.9171     4.5229 
   H  96   11.6029     8.6205     9.0886     9.6573     9.6521    10.2395 
   H  97   10.7185     7.6388     8.1634     8.6822     8.6764     9.1669 
   H  98    8.1537     7.6507     8.1746     7.1333     7.1263     4.6717 
   H  99    8.8709     8.6327     9.1002     8.0594     8.0532     5.7412 
   H 100   14.1684    10.9602     3.3309     4.0797    11.5701     7.7115 
   H 101   14.0349    10.9609     3.3330     3.8390    11.4874     7.3911 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    7.7241     0.0000 
   C  51    1.0000     7.6591     0.0000 
   C  52    2.3941     5.4665     2.7320     0.0000 
   C  53   10.0318     2.7320    10.1177     7.6591     0.0000 
   C  54    3.8982     3.8259     3.8982     1.7320     6.2197     0.0000 
   C  55   11.5359     3.8982    11.5359     9.1999     1.7320     7.6591 
   C  56   11.0312     3.6326    11.1094     8.6591     1.0000     7.2113 
   C  57    3.3858     4.5052     3.6326     1.0000     6.6591     1.0000 
   C  58    4.0576     4.4011     4.4641     1.7321     6.2197     1.7321 
   C  59   11.5908     4.4641    11.7393     9.2000     1.7321     7.8525 
   H  60    6.3898     8.9595     5.3932     6.9939    11.6766     6.7735 
   H  61    7.2176     9.0271     6.2298     7.6234    11.7062     7.2166 
   H  62    7.3720     8.0909     6.4271     7.3863    10.7217     6.7161 
   H  63    6.6964     7.1919     5.7910     6.5250     9.8491     5.7840 
   H  64   12.1455     6.4271    11.5963    10.5585     7.3863     8.8912 
   H  65   11.9991     5.7910    11.5184    10.2698     6.5250     8.5657 
   H  66   10.3425     5.3932     9.7584     8.8775     6.9939     7.2663 
   H  67   11.2578     6.2298    10.6515     9.8244     7.6234     8.2162 
   H  68    4.7186     8.3738     3.7193     5.5422    11.1016     5.6167 
   H  69   10.0509     4.7652     9.5166     8.4771     6.3438     6.8284 
   H  70    6.0401     6.7308     5.1562     5.8192     9.4247     5.1057 
   H  71    5.4084     6.0831     4.5800     5.0207     8.8022     4.2766 
   H  72   11.6226     5.1561    11.1888     9.8094     5.8192     8.0903 
   H  73   11.4257     4.5800    11.0576     9.5005     5.0207     7.7695 
   H  74    3.6121     7.2578     2.6506     4.1629     9.9611     4.2620 
   H  75    4.0701     8.0354     3.0723     4.9174    10.7496     5.0907 
   H  76    9.2043     2.6506     8.8711     7.2635     4.1629     5.5332 
   H  77    8.8747     3.0723     8.4636     7.0804     4.9174     5.3749 
   H  78    5.2038     9.4021     4.2178     6.3457    12.1294     6.5697 
   H  79    6.1375     9.5074     5.1394     7.0376    12.2372     7.0300 
   H  80    8.5902     4.2178     8.0313     7.1231     6.3458     5.5366 
   H  81    9.5401     5.1394     8.9308     8.1628     7.0377     6.5989 
   H  82    1.5038     6.6333     1.0313     1.9850     9.1171     2.9020 
   H  83    8.6862     1.5038     8.7548     6.3252     1.3659     4.8567 
   H  84    5.0509     3.3792     4.6911     3.3913     6.0956     1.8711 
   H  85   12.3863     4.6910    12.2440    10.1571     3.3912     8.4965 
   H  86    0.6200     8.3006     1.0312     3.0113    10.6370     4.4778 
   H  87    7.0620     1.0312     7.1099     4.7236     3.0113     3.2122 
   H  88    7.1350     0.6200     7.0493     4.9089     3.3214     3.2400 
   H  89    8.0286     0.6200     7.8926     5.8398     2.9046     4.1488 
   H  90    1.2648     8.2704     0.6200     3.3214    10.7373     4.5177 
   H  91    1.5967     7.4698     0.6200     2.9045    10.0046     3.8109 
   H  92    2.2456     5.9174     2.8015     0.6201     7.9872     2.2901 
   H  93    9.7570     2.8015     9.8997     7.3687     0.6201     6.0150 
   H  94    4.5229     5.3924     5.1697     2.6200     6.7424     3.1408 
   H  95   11.6373     5.1697    11.9037     9.2517     2.6200     8.1004 
   H  96   12.5023     9.2407    11.6983    11.6408    10.9677    10.2806 
   H  97   11.6401     8.1683    10.8712    10.6727     9.9342     9.2708 
   H  98    8.5607     5.6675     9.1423     6.4496     5.1360     6.1273 
   H  99    9.1881     6.7383     9.8420     7.2074     6.0605     7.0537 
   H 100   15.1080     7.4086    14.9556    12.8750     5.7640    11.2184 
   H 101   14.9470     7.2246    14.8654    12.6546     5.2534    11.0493 

              C  55      C  56      C  57      C  58      C  59      H  60
              ------------------------------------------------------------------
   C  55    0.0000 
   C  56    1.0000     0.0000 
   C  57    8.2049     7.6591     0.0000 
   C  58    7.8525     7.2113     1.0001     0.0000 
   C  59    1.7321     1.0001     8.2049     7.6591     0.0000 
   H  60   12.5014    12.5067     7.3260     8.3198    13.4024     0.0000 
   H  61   12.4088    12.4900     7.8588     8.8368    13.4159     0.9500 
   H  62   11.3350    11.4674     7.4689     8.4078    12.4124     1.8798 
   H  63   10.5291    10.6193     6.5591     7.4859    11.5519     2.1652 
   H  64    6.7161     7.4689     9.8687    10.2293     8.4078     9.4459 
   H  65    5.7840     6.5591     9.5183     9.7957     7.4859     9.8157 
   H  66    6.7735     7.3260     8.2613     8.7257     8.3198     7.6591 
   H  67    7.2167     7.8589     9.2112     9.6703     8.8368     8.2505 
   H  68   12.1266    11.9995     6.0115     7.0109    12.8320     1.6882 
   H  69    6.1634     6.6915     7.8149     8.2301     7.6874     7.7980 
   H  70   10.1984    10.2303     5.8635     6.7978    11.1422     2.3117 
   H  71    9.6715     9.6417     5.0371     5.9684    10.5295     2.8764 
   H  72    5.1057     5.8635     9.0235     9.2517     6.7978     9.8220 
   H  73    4.2766     5.0371     8.6664     8.8146     5.9684    10.1041 
   H  74   11.0921    10.8892     4.6220     5.6209    11.6819     2.8830 
   H  75   11.8434    11.6680     5.4270     6.4234    12.4744     2.3218 
   H  76    4.2621     4.6221     6.4400     6.6368     5.6210     8.5151 
   H  77    5.0907     5.4270     6.3313     6.6509     6.4234     7.7530 
   H  78   13.1526    13.0281     6.8964     7.8900    13.8594     1.7639 
   H  79   13.1384    13.0955     7.4803     8.4803    13.9683     0.8698 
   H  80    6.5698     6.8965     6.5355     7.0531     7.8901     6.5075 
   H  81    7.0300     7.4803     7.5986     8.1266     8.4804     6.8282 
   H  82   10.5157    10.1053     2.7603     3.6737    10.7543     5.2996 
   H  83    2.9020     2.3547     5.3263     4.9510     3.0573    10.4432 
   H  84    7.2204     7.0118     2.8621     3.5459     7.8234     5.7639 
   H  85    1.8710     2.8620     9.1945     9.0146     3.5458    12.3957 
   H  86   12.1288    11.6359     3.9997     4.6770    12.2037     6.3050 
   H  87    4.4778     3.9997     3.7315     3.4846     4.6770     9.0423 
   H  88    4.5177     4.2409     3.9664     3.9501     5.0512     8.4108 
   H  89    3.8110     3.7074     4.9085     4.8952     4.6124     8.7999 
   H  90   12.1509    11.7287     4.2409     5.0512    12.3592     5.3769 
   H  91   11.3647    10.9872     3.7073     4.6123    11.6579     4.7964 
   H  92    9.5725     8.9852     1.4158     1.8397     9.4748     7.4412 
   H  93    2.2901     1.4158     6.3718     5.8584     1.8397    11.7495 
   H  94    8.4520     7.6914     2.2901     1.4157     7.9735     9.5537 
   H  95    3.1408     2.2901     8.2858     7.5997     1.4157    14.0985 
   H  96   10.6513    11.2678    11.2633    11.9328    12.2536     7.7320 
   H  97    9.6803    10.2646    10.2597    10.9055    11.2556     7.2561 
   H  98    6.7308     5.7490     5.7403     4.7656     5.5200    12.8966 
   H  99    7.5838     6.5880     6.5803     5.5858     6.2418    13.8254 
   H 100    4.0358     4.9576    11.9080    11.6956     5.2175    14.7997 
   H 101    3.5386     4.3534    11.6694    11.3710     4.4425    15.0956 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    1.2153     0.0000 
   H  63    1.8798     0.9499     0.0000 
   H  64    8.8690     7.6591     7.3208     0.0000 
   H  65    9.3105     8.0953     7.6591     0.9499     0.0000 
   H  66    7.1454     5.9301     5.5092     1.8798     2.1652     0.0000 
   H  67    7.6590     6.4511     6.1403     1.2154     1.8799     0.9499 
   H  68    2.5833     3.1153     2.8726    10.0249    10.2477     8.1618 
   H  69    7.3533     6.1443     5.6333     2.0975     2.0858     0.6536 
   H  70    2.3054     1.6108     0.7058     7.4712     7.7260     5.6160 
   H  71    3.0494     2.4405     1.5223     7.5160     7.6695     5.6372 
   H  72    9.3773     8.1666     7.6568     1.6108     0.7058     2.3116 
   H  73    9.7268     8.5291     7.9459     2.4405     1.5223     2.8764 
   H  74    3.6362     3.7788     3.1932     9.7178     9.8144     7.8383 
   H  75    3.1837     3.5812     3.1910    10.1223    10.2853     8.2460 
   H  76    8.3011     7.1725     6.4337     3.7788     3.1932     2.8830 
   H  77    7.5064     6.3650     5.6481     3.5812     3.1910     2.3218 
   H  78    2.7041     3.5651     3.5677    10.8548    11.1272     9.0110 
   H  79    1.7210     2.7483     2.9894    10.2974    10.6484     8.4977 
   H  80    6.1677     4.9917     4.3550     3.5652     3.5678     1.7640 
   H  81    6.3500     5.1374     4.6698     2.7484     2.9895     0.8699 
   H  82    6.0429     6.0461     5.3062    10.6770    10.5626     8.8600 
   H  83   10.5276     9.5945     8.6953     7.2231     6.4574     6.4924 
   H  84    5.9994     5.2787     4.3291     7.1961     6.9734     5.4874 
   H  85   12.1621    11.0122    10.3041     5.2787     4.3290     5.7638 
   H  86    7.1719     7.4280     6.8130    12.5506    12.4390    10.7269 
   H  87    9.2162     8.3760     7.4451     7.4280     6.8130     6.3050 
   H  88    8.5130     7.6124     6.6986     6.5686     6.0031     5.3769 
   H  89    8.8046     7.8183     6.9448     5.8071     5.1765     4.7965 
   H  90    6.2567     6.5686     6.0031    12.0693    12.0220    10.2178 
   H  91    5.6210     5.8071     5.1764    11.1194    11.0763     9.2680 
   H  92    8.1083     7.9248     7.0804    11.1569    10.8524     9.4876 
   H  93   11.8286    10.8836     9.9906     7.9248     7.0804     7.4412 
   H  94   10.1250     9.7588     8.8487    11.4931    11.0058    10.0549 
   H  95   14.1952    13.2552    12.3610     9.7588     8.8487     9.5537 
   H  96    6.8772     5.8879     6.1060     4.2086     5.1281     3.9748 
   H  97    6.4668     5.3785     5.4482     3.4602     4.3240     2.9440 
   H  98   13.2954    12.6687    11.7191    11.9809    11.2406    11.0607 
   H  99   14.2563    13.6641    12.7157    13.0290    12.2761    12.1309 
   H 100   14.4742    13.2865    12.6606     6.5003     5.6552     7.5976 
   H 101   14.8325    13.6663    12.9871     7.2450     6.3527     8.1589 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    8.8850     0.0000 
   H  69    1.4823     8.1673     0.0000 
   H  70    6.3258     2.5595     5.6588     0.0000 
   H  71    6.4273     2.6294     5.5837     0.8297     0.0000 
   H  72    2.3054    10.1381     2.0264     7.6590     7.5272     0.0000 
   H  73    3.0495    10.2876     2.4398     7.8766     7.6591     0.8297 
   H  74    8.6519     1.3910     7.7345     2.6163     2.2380     9.6144 
   H  75    9.0138     0.6569     8.1994     2.7509     2.6163    10.1311 
   H  76    3.6362     8.4399     2.2303     6.2107     5.8350     2.6163 
   H  77    3.1837     7.7622     1.7042     5.4606     5.1386     2.7508 
   H  78    9.6905     1.0287     9.0582     3.4011     3.5992    11.0508 
   H  79    9.1061     1.4982     8.6158     3.0317     3.4669    10.6353 
   H  80    2.7041     6.7377     1.4982     4.2821     4.1271     3.4011 
   H  81    1.7210     7.2949     1.0287     4.7532     4.7677     3.0317 
   H  82    9.7692     3.7207     8.5871     4.6278     3.9505    10.2125 
   H  83    7.2407     9.7957     5.8417     8.2288     7.5677     5.7680 
   H  84    6.4335     5.0127     5.1039     3.7243     2.9504     6.5746 
   H  85    5.9994    12.2744     5.2383    10.0914     9.6943     3.7243 
   H  86   11.6299     4.6176    10.4623     6.1840     5.6107    12.0838 
   H  87    7.1719     8.2726     5.6944     6.9127     6.1915     6.1839 
   H  88    6.2567     7.7808     4.7756     6.2098     5.5363     5.4033 
   H  89    5.6210     8.3281     4.1628     6.5305     5.9345     4.5477 
   H  90   11.0970     3.6887    10.0009     5.4034     4.8965    11.7113 
   H  91   10.1485     3.1340     9.0520     4.5477     3.9927    10.7720 
   H  92   10.4353     5.9320     9.0798     6.3751     5.5878    10.3804 
   H  93    8.1083    11.0892     6.7881     9.5318     8.8739     6.3751 
   H  94   10.9932     8.1508     9.5360     8.1535     7.3269    10.4295 
   H  95   10.1250    13.3803     8.9099    11.8957    11.2259     8.1535 
   H  96    3.4380     8.9368     4.6270     6.6214     7.1186     5.6855 
   H  97    2.5185     8.3174     3.5909     5.8931     6.3102     4.8177 
   H  98   11.8865    11.7117    10.4303    11.0870    10.2775    10.5549 
   H  99   12.9524    12.5869    11.4990    12.0731    11.2572    11.5863 
   H 100    7.5302    14.8188     7.2135    12.5257    12.2055     5.2967 
   H 101    8.1978    14.9962     7.7134    12.7967    12.4134     5.9090 

              H  73      H  74      H  75      H  76      H  77      H  78
              ------------------------------------------------------------------
   H  73    0.0000 
   H  74    9.6588     0.0000 
   H  75   10.2278     0.8298     0.0000 
   H  76    2.2381     7.6590     8.2962     0.0000 
   H  77    2.6163     7.0620     7.6591     0.8297     0.0000 
   H  78   11.2338     2.3077     1.4801     9.4311     8.7369     0.0000 
   H  79   10.8918     2.8774     2.1434     9.2340     8.4914     1.0739 
   H  80    3.5993     6.2471     6.7358     2.3077     1.4802     7.6590 
   H  81    3.4670     6.9723     7.3761     2.8774     2.1434     8.1515 
   H  82   10.0587     2.4184     3.0697     7.8610     7.4762     4.4311 
   H  83    5.0515     8.6276     9.4241     3.6140     4.2379    10.8211 
   H  84    6.3837     3.8809     4.6566     4.1814     3.8248     6.0384 
   H  85    2.9503    11.3999    12.0855     3.8809     4.6565    13.2785 
   H  86   11.9143     3.6499     3.9903     9.7040     9.3429     4.9878 
   H  87    5.6107     7.0568     7.8662     3.6499     3.9903     9.2905 
   H  88    4.8965     6.6486     7.4311     2.8118     3.0733     8.8082 
   H  89    3.9928     7.2816     8.0332     2.0308     2.4811     9.3559 
   H  90   11.6028     2.8118     3.0733     9.4303     8.9996     4.0409 
   H  91   10.6765     2.0308     2.4811     8.5174     8.0685     3.6980 
   H  92   10.0511     4.5758     5.2914     7.8176     7.6615     6.6799 
   H  93    5.5878     9.9036    10.7062     4.5758     5.2914    12.1130 
   H  94    9.9332     6.7647     7.5327     7.8181     7.9137     8.9657 
   H  95    7.3269    12.1540    12.9685     6.7647     7.5327    14.3981 
   H  96    6.4690     9.2369     9.2967     6.8462     6.2048     9.4525 
   H  97    5.5670     8.4879     8.6220     5.7962     5.1392     8.9210 
   H  98    9.8387    10.3323    11.1495     8.2648     8.7397    12.6257 
   H  99   10.8580    11.1997    12.0073     9.3265     9.8106    13.4757 
   H 100    4.7773    14.0172    14.6729     6.3805     7.0739    15.8045 
   H 101    5.2861    14.1132    14.8048     6.5888     7.3436    15.9998 

              H  79      H  80      H  81      H  82      H  83      H  84
              ------------------------------------------------------------------
   H  79    0.0000 
   H  80    7.2925     0.0000 
   H  81    7.6590     1.0739     0.0000 
   H  82    5.2130     7.1150     8.0496     0.0000 
   H  83   10.9708     5.5464     6.3763     7.7522     0.0000 
   H  84    6.2217     3.7318     4.7756     3.6798     4.7830     0.0000 
   H  85   13.1123     6.0384     6.2217    11.2127     4.2118     7.6590 
   H  86    5.9725     8.9869     9.9091     1.8768     9.2881     5.5306 
   H  87    9.5118     4.9878     5.9725     6.1062     1.6460     3.2904 
   H  88    8.9383     4.0409     5.0269     6.0220     2.0337     2.7751 
   H  89    9.3912     3.6980     4.5794     6.8617     1.8684     3.4168 
   H  90    5.0269     8.5085     9.3791     1.6371     9.3742     5.2575 
   H  91    4.5794     7.5590     8.4301     0.9472     8.6387     4.3604 
   H  92    7.4300     7.7356     8.7782     2.2511     6.6782     4.0042 
   H  93   12.2750     6.6800     7.4300     8.9162     1.3063     6.0779 
   H  94    9.6421     8.4135     9.4871     4.5784     5.6150     4.9603 
   H  95   14.6033     8.9658     9.6421    10.9640     3.6676     8.3861 
   H  96    8.5796     5.0931     4.1028    11.0150    10.4355     8.4104 
   H  97    8.1212     4.0218     3.0296    10.1427     9.3739     7.3998 
   H  98   13.1494     9.7979    10.7764     8.4263     4.7890     7.3987 
   H  99   14.0429    10.8713    11.8502     9.1924     5.8188     8.4093 
   H 100   15.5573     8.3097     8.2420    13.9247     6.8062    10.3414 
   H 101   15.8225     8.6754     8.7323    13.8354     6.4243    10.3413 

              H  85      H  86      H  87      H  88      H  89      H  90
              ------------------------------------------------------------------
   H  85    0.0000 
   H  86   12.9488     0.0000 
   H  87    5.5306     7.6591     0.0000 
   H  88    5.2574     7.7058     0.9473     0.0000 
   H  89    4.3604     8.5886     1.6370     0.9498     0.0000 
   H  90   12.8415     0.9473     7.7291     7.6591     8.4950     0.0000 
   H  91   11.9864     1.6371     6.9942     6.8529     7.6590     0.9499 
   H  92   10.6042     2.8600     5.1160     5.3822     6.3240     3.3397 
   H  93    4.0042    10.3687     2.8600     3.3397     3.0949    10.5196 
   H  94    9.8083     5.1078     4.3895     5.0380     5.9487     5.6906 
   H  95    4.9602    12.2570     5.1078     5.6906     5.4578    12.5183 
   H  96    9.4086    12.7287    10.0690     9.1221     8.6730    12.0011 
   H  97    8.5173    11.8974     8.9952     8.0483     7.6029    11.2067 
   H  98    8.5163     9.1528     4.8102     5.7574     6.2678     9.6934 
   H  99    9.4076     9.7598     5.8838     6.8310     7.3363    10.3671 
   H 100    2.7220    15.6693     8.2199     7.9790     7.0808    15.5500 
   H 101    2.7218    15.5252     7.9418     7.8233     6.9783    15.4707 

              H  91      H  92      H  93      H  94      H  95      H  96
              ------------------------------------------------------------------
   H  91    0.0000 
   H  92    3.0949     0.0000 
   H  93    9.8227     7.6591     0.0000 
   H  94    5.4577     2.3715     6.2826     0.0000 
   H  95   11.8958     9.4394     2.3715     7.6591     0.0000 
   H  96   11.1100    12.2582    11.4147    13.3348    13.5154     0.0000 
   H  97   10.2964    11.2919    10.3702    12.3021    12.4976     1.0739 
   H  98    9.3540     6.3540     4.5173     4.0489     4.6089    14.8767 
   H  99   10.1011     7.0406     5.4409     4.6766     5.1691    15.9506 
   H 100   14.6857    13.3146     6.3236    12.4197     6.4634    10.6767 
   H 101   14.6366    13.0575     5.7627    11.9896     5.5925    11.4508 

              H  97      H  98      H  99      H 100      H 101
              -------------------------------------------------------
   H  97    0.0000 
   H  98   13.8028     0.0000 
   H  99   14.8767     1.0739     0.0000 
   H 100    9.9583    10.6766    11.4507     0.0000 
   H 101   10.6767     9.9583    10.6766     1.0739     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0793699066
  Cl   2   -0.0793699066
   F   3   -0.2034781584
   F   4   -0.2034781584
   F   5   -0.2432751470
   F   6   -0.2432751470
   O   7   -0.2862878052
   O   8   -0.2862878052
   O   9   -0.4770070440
   O  10   -0.4770070440
   O  11   -0.2449413149
   O  12   -0.2449413149
   O  13   -0.4104664878
   O  14   -0.4104664878
   O  15   -0.4104664878
   N  16   -0.3244281236
   N  17   -0.3244281236
   N  18   -0.3254416675
   N  19   -0.3254416675
   N  20   -0.3385690232
   N  21   -0.3385690232
   C  22    0.0030732678
   C  23    0.0030732678
   C  24   -0.0438694465
   C  25   -0.0438694465
   C  26   -0.0438694465
   C  27   -0.0438694465
   C  28    0.0278061996
   C  29    0.0278061996
   C  30    0.0194698887
   C  31    0.0194698887
   C  32    0.0280850396
   C  33    0.0280850396
   C  34    0.0860199149
   C  35    0.0860199149
   C  36    0.0888612650
   C  37    0.0888612650
   C  38    0.1465383682
   C  39    0.1465383682
   C  40    0.0736164388
   C  41    0.0736164388
   C  42    0.0682946835
   C  43    0.0682946835
   C  44   -0.0117005966
   C  45   -0.0117005966
   C  46    0.0502624049
   C  47    0.0502624049
   C  48    0.1235889385
   C  49    0.1235889385
   C  50    0.0038118706
   C  51    0.0038118706
   C  52    0.0232743386
   C  53    0.0232743386
   C  54    0.2034942977
   C  55    0.2034942977
   C  56    0.1220131513
   C  57    0.1220131513
   C  58    0.3419787538
   C  59    0.3419787538
   H  60    0.0271772290
   H  61    0.0271772290
   H  62    0.0271772290
   H  63    0.0271772290
   H  64    0.0271772290
   H  65    0.0271772290
   H  66    0.0271772290
   H  67    0.0271772290
   H  68    0.0479558124
   H  69    0.0479558124
   H  70    0.0469581411
   H  71    0.0469581411
   H  72    0.0469581411
   H  73    0.0469581411
   H  74    0.0479078731
   H  75    0.0479078731
   H  76    0.0479078731
   H  77    0.0479078731
   H  78    0.1185355988
   H  79    0.1185355988
   H  80    0.1185355988
   H  81    0.1185355988
   H  82    0.0557087994
   H  83    0.0557087994
   H  84    0.0654473299
   H  85    0.0654473299
   H  86    0.0672549561
   H  87    0.0672549561
   H  88    0.0314529325
   H  89    0.0314529325
   H  90    0.0314529325
   H  91    0.0314529325
   H  92    0.0818537000
   H  93    0.0818537000
   H  94    0.2954102538
   H  95    0.2954102538
   H  96    0.2052332439
   H  97    0.2052332439
   H  98    0.2052332439
   H  99    0.2052332439
   H 100    0.2052332439
   H 101    0.2052332439


BOND ANGLES
  59    9   95   C2   O3   HO    119.998
  58   10   94   C2   O3   HO    119.998
  98   13   99   HO   O3   HO    120.001
  96   14   97   HO   O3   HO    120.001
 100   15  101   HO   O3   HO    120.001
  30   16   33   C3  Npl   C3    107.999
  30   16   34   C3  Npl  Car    126.002
  33   16   34   C3  Npl  Car    125.998
  31   17   32   C3  Npl   C3    107.999
  31   17   35   C3  Npl  Car    125.997
  32   17   35   C3  Npl  Car    126.003
  28   18   80   C3   N3   HC    119.998
  28   18   81   C3   N3   HC    120.001
  80   18   81   HC   N3   HC    120.000
  29   19   78   C3   N3   HC    119.998
  29   19   79   C3   N3   HC    120.001
  78   19   79   HC   N3   HC    120.000
  41   20   42  Car  Nar   C3    120.001
  41   20   53  Car  Nar  Car    119.999
  42   20   53   C3  Nar  Car    120.001
  40   21   43  Car  Nar   C3    120.001
  40   21   52  Car  Nar  Car    119.999
  43   21   52   C3  Nar  Car    120.001
  24   22   25   C3   C3   C3     59.997
  24   22   28   C3   C3   C3    155.999
  24   22   31   C3   C3   C3     96.001
  25   22   28   C3   C3   C3     96.002
  25   22   31   C3   C3   C3    155.999
  28   22   31   C3   C3   C3    108.000
  26   23   27   C3   C3   C3     59.998
  26   23   29   C3   C3   C3    155.994
  26   23   30   C3   C3   C3     96.006
  27   23   29   C3   C3   C3     95.996
  27   23   30   C3   C3   C3    156.004
  29   23   30   C3   C3   C3    108.000
  22   24   25   C3   C3   C3     59.999
  22   24   64   C3   C3   HC    160.000
  22   24   65   C3   C3   HC     99.996
  25   24   64   C3   C3   HC    100.001
  25   24   65   C3   C3   HC    159.996
  64   24   65   HC   C3   HC    100.004
  22   25   24   C3   C3   C3     60.003
  22   25   66   C3   C3   HC     99.988
  22   25   67   C3   C3   HC    160.010
  24   25   66   C3   C3   HC    159.991
  24   25   67   C3   C3   HC    100.007
  66   25   67   HC   C3   HC    100.002
  23   26   27   C3   C3   C3     60.004
  23   26   62   C3   C3   HC    160.005
  23   26   63   C3   C3   HC     99.991
  27   26   62   C3   C3   HC    100.001
  27   26   63   C3   C3   HC    159.996
  62   26   63   HC   C3   HC    100.004
  23   27   26   C3   C3   C3     59.998
  23   27   60   C3   C3   HC     99.994
  23   27   61   C3   C3   HC    159.995
  26   27   60   C3   C3   HC    159.991
  26   27   61   C3   C3   HC     99.998
  60   27   61   HC   C3   HC    100.011
  18   28   22   N3   C3   C3    126.002
  18   28   32   N3   C3   C3    126.000
  18   28   69   N3   C3   HC     63.004
  22   28   32   C3   C3   C3    107.998
  22   28   69   C3   C3   HC     62.999
  32   28   69   C3   C3   HC    170.997
  19   29   23   N3   C3   C3    126.002
  19   29   33   N3   C3   C3    126.000
  19   29   68   N3   C3   HC     63.006
  23   29   33   C3   C3   C3    107.998
  23   29   68   C3   C3   HC    170.992
  33   29   68   C3   C3   HC     62.994
  16   30   23  Npl   C3   C3    108.003
  16   30   70  Npl   C3   HC    167.999
  16   30   71  Npl   C3   HC     84.001
  23   30   70   C3   C3   HC     83.998
  23   30   71   C3   C3   HC    167.997
  70   30   71   HC   C3   HC     83.999
  17   31   22  Npl   C3   C3    108.003
  17   31   72  Npl   C3   HC    167.999
  17   31   73  Npl   C3   HC     84.005
  22   31   72   C3   C3   HC     83.998
  22   31   73   C3   C3   HC    167.992
  72   31   73   HC   C3   HC     83.994
  17   32   28  Npl   C3   C3    108.001
  17   32   76  Npl   C3   HC     83.999
  17   32   77  Npl   C3   HC    167.998
  28   32   76   C3   C3   HC    168.001
  28   32   77   C3   C3   HC     84.002
  76   32   77   HC   C3   HC     83.999
  16   33   29  Npl   C3   C3    108.001
  16   33   74  Npl   C3   HC     83.999
  16   33   75  Npl   C3   HC    167.999
  29   33   74   C3   C3   HC    168.001
  29   33   75   C3   C3   HC     84.001
  74   33   75   HC   C3   HC     84.000
  16   34   36  Npl  Car  Car    120.223
  16   34   38  Npl  Car  Car    120.219
  36   34   38  Car  Car  Car    119.558
  17   35   37  Npl  Car  Car    120.213
  17   35   39  Npl  Car  Car    120.224
  37   35   39  Car  Car  Car    119.563
   1   36   34   Cl  Car  Car    120.223
   1   36   40   Cl  Car  Car    120.214
  34   36   40  Car  Car  Car    119.563
   2   37   35   Cl  Car  Car    120.227
   2   37   41   Cl  Car  Car    120.219
  35   37   41  Car  Car  Car    119.554
   3   38   34    F  Car  Car    120.224
   3   38   44    F  Car  Car    120.213
  34   38   44  Car  Car  Car    119.563
   4   39   35    F  Car  Car    120.219
   4   39   45    F  Car  Car    120.223
  35   39   45  Car  Car  Car    119.558
  21   40   36  Nar  Car  Car    119.120
  21   40   47  Nar  Car  Car    120.001
  36   40   47  Car  Car  Car    120.879
  20   41   37  Nar  Car  Car    119.116
  20   41   46  Nar  Car  Car    120.001
  37   41   46  Car  Car  Car    120.884
  20   42   48  Nar   C3   C3    149.999
  20   42   50  Nar   C3   C3    149.999
  20   42   83  Nar   C3   HC     74.998
  48   42   50   C3   C3   C3     60.001
  48   42   83   C3   C3   HC     75.002
  50   42   83   C3   C3   HC    135.003
  21   43   49  Nar   C3   C3    149.999
  21   43   51  Nar   C3   C3    149.999
  21   43   82  Nar   C3   HC     74.998
  49   43   51   C3   C3   C3     60.001
  49   43   82   C3   C3   HC    135.003
  51   43   82   C3   C3   HC     75.002
  38   44   47  Car  Car  Car    119.554
  38   44   84  Car  Car   HC    120.228
  47   44   84  Car  Car   HC    120.218
  39   45   46  Car  Car  Car    119.563
  39   45   85  Car  Car   HC    120.223
  46   45   85  Car  Car   HC    120.214
  41   46   45  Car  Car  Car    120.879
  41   46   55  Car  Car  Car    120.001
  45   46   55  Car  Car  Car    119.120
  40   47   44  Car  Car  Car    120.884
  40   47   54  Car  Car  Car    120.001
  44   47   54  Car  Car  Car    119.116
   6   48   42    F   C3   C3    150.001
   6   48   50    F   C3   C3    149.999
   6   48   87    F   C3   HC     75.002
  42   48   50   C3   C3   C3     59.999
  42   48   87   C3   C3   HC    134.997
  50   48   87   C3   C3   HC     74.998
   5   49   43    F   C3   C3    150.001
   5   49   51    F   C3   C3    149.999
   5   49   86    F   C3   HC     75.002
  43   49   51   C3   C3   C3     59.999
  43   49   86   C3   C3   HC    134.997
  51   49   86   C3   C3   HC     74.998
  42   50   48   C3   C3   C3     59.999
  42   50   88   C3   C3   HC    160.002
  42   50   89   C3   C3   HC    100.005
  48   50   88   C3   C3   HC    100.003
  48   50   89   C3   C3   HC    160.004
  88   50   89   HC   C3   HC     99.993
  43   51   49   C3   C3   C3     59.999
  43   51   90   C3   C3   HC    160.002
  43   51   91   C3   C3   HC     99.996
  49   51   90   C3   C3   HC    100.003
  49   51   91   C3   C3   HC    159.996
  90   51   91   HC   C3   HC    100.001
  21   52   57  Nar  Car  Car    120.001
  21   52   92  Nar  Car   HC    120.002
  57   52   92  Car  Car   HC    119.997
  20   53   56  Nar  Car  Car    120.001
  20   53   93  Nar  Car   HC    120.002
  56   53   93  Car  Car   HC    119.997
   7   54   47   O2  Car  Car    120.001
   7   54   57   O2  Car  Car    120.001
  47   54   57  Car  Car  Car    119.999
   8   55   46   O2  Car  Car    120.001
   8   55   56   O2  Car  Car    120.001
  46   55   56  Car  Car  Car    119.999
  53   56   55  Car  Car  Car    120.001
  53   56   59  Car  Car   C2    119.998
  55   56   59  Car  Car   C2    120.001
  52   57   54  Car  Car  Car    120.001
  52   57   58  Car  Car   C2    119.998
  54   57   58  Car  Car   C2    120.001
  10   58   12   O3   C2   O2    120.001
  10   58   57   O3   C2  Car    120.001
  12   58   57   O2   C2  Car    119.998
   9   59   11   O3   C2   O2    120.001
   9   59   56   O3   C2  Car    120.001
  11   59   56   O2   C2  Car    119.998


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


CHIRAL ATOMS
  54   57   58   12      0.026
  54   57   58   12      0.026
  54   57   58   12      0.026
  54   57   58   12      0.026
  54   57   58   12      0.026
  54   57   58   12      0.026