Sign In Join Free

Products Information

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide ID: AN-16539
CAS:781649-09-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Fc1c([C@@H]2CC[C@@H](NC(=O)N3CCC(n4c5c([nH]c4=O)nccc5)CC3)C(=O)N(C2)CC(F)(F)F)cccc1F	11319053
FORMULA: C26H27F5N6O3
MASS: 566.5230
EXACT MASS: 566.2064799
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    2.0831     0.0000 
   F   3    3.1330     1.4142     0.0000 
   F   4    1.2578     1.4141     2.0000     0.0000 
   F   5    1.9999     3.6056     4.9121     3.2333     0.0000 
   O   6    4.1687     3.8650     2.9891     3.0811     6.1436     0.0000 
   O   7    5.3870     6.3380     6.0541     5.0114     6.8103     3.5096 
   O   8    9.6197     9.4875     8.4318     8.6720    11.4738     5.6395 
   N   9    6.5164     7.0101     6.3819     5.8540     8.1690     3.4401 
   N  10    9.4616     9.7157     8.8589     8.6925    11.1625     5.8904 
   N  11    2.4845     2.6457     2.3942     1.5060     4.4505     1.6935 
   N  12    4.8835     5.2781     4.6960     4.1394     6.6494     1.8678 
   N  13   10.9182    11.0045    10.0349    10.0743    12.6755     7.1405 
   N  14   11.9209    12.2639    11.4160    11.2094    13.5419     8.4475 
   C  15    8.4756     8.7927     7.9936     7.7328    10.1643     5.0076 
   C  16    8.1901     8.7421     8.0873     7.5766     9.7596     5.1166 
   C  17    7.8681     8.0071     7.1278     7.0303     9.6481     4.1655 
   C  18    1.9999     3.4626     3.8500     2.0571     3.4640     3.2296 
   C  19    7.2382     7.8955     7.3362     6.6814     8.7726     4.4226 
   C  20    6.8718     7.0731     6.2627     6.0549     8.6484     3.2757 
   C  21    3.8939     4.4467     4.0580     3.2204     5.6502     1.6934 
   C  22    2.9982     4.3680     4.5587     2.9545     4.3272     3.2296 
   C  23    3.7358     4.7479     4.6382     3.3854     5.2527     2.6579 
   C  24    1.6573     2.5718     2.8505     1.1648     3.5330     2.6579 
   C  25    3.4203     3.5855     3.0732     2.5059     5.3348     1.0000 
   C  26    5.5478     6.1690     5.6696     4.9504     7.1723     2.8660 
   C  27    1.7320     3.6497     4.3565     2.3807     2.6457     4.1967 
   C  28   10.1892    10.5669     9.7647     9.4889    11.8155     6.7813 
   C  29    2.6568     1.9999     1.4142     1.4143     4.6458     1.8678 
   C  30    9.9506    10.0109     9.0433     9.0898    11.7300     6.1467 
   C  31   11.0573    11.3248    10.4477    10.3030    12.7285     7.4905 
   C  32    0.9999     3.0814     4.0591     2.0840     1.7320     4.5921 
   C  33    2.6457     4.6343     5.3517     3.3807     3.0000     4.9318 
   C  34   10.2577    10.8268    10.1350     9.6657    11.7714     7.1497 
   C  35    2.1677     1.0000     1.0000     1.0000     4.0363     2.8659 
   C  36    1.7320     3.7183     4.8614     2.9630     0.9999     5.5920 
   C  37    2.9999     5.0800     5.9831     3.9831     2.6458     5.8741 
   C  38   11.1833    11.8055    11.1306    10.6265    12.6465     8.1468 
   C  39    2.6457     4.6885     5.7701     3.8132     1.7321     6.1628 
   C  40   11.9796    12.4885    11.7343    11.3593    13.5034     8.7460 
   H  41    8.7058     8.8806     7.9979     7.8920    10.4554     5.0394 
   H  42    8.2857     8.9767     8.4047     7.7574     9.7661     5.4694 
   H  43    8.8092     9.3526     8.6762     8.1946    10.3684     5.6968 
   H  44    8.4360     8.4939     7.5566     7.5643    10.2377     4.6327 
   H  45    7.7355     7.7195     6.7635     6.8243     9.5753     3.8549 
   H  46    1.3806     2.9752     3.5443     1.6163     2.9303     3.4458 
   H  47    6.7677     7.5481     7.0847     6.2862     8.2403     4.2564 
   H  48    7.5584     8.3385     7.8454     7.0826     9.0014     4.9718 
   H  49    6.9508     6.9670     6.0544     6.0462     8.7940     3.1088 
   H  50    6.2742     6.4536     5.6585     5.4390     8.0752     2.6695 
   H  51    4.1742     4.4354     3.8534     3.3387     6.0238     1.1663 
   H  52    2.8925     4.5102     4.8751     3.1089     3.9603     3.8123 
   H  53    3.5550     4.9870     5.1611     3.5731     4.7301     3.6179 
   H  54    4.0293     5.2323     5.2122     3.8399     5.3660     3.2638 
   H  55    4.3455     5.2607     5.0315     3.9306     5.8701     2.7217 
   H  56    1.4493     1.9563     2.2963     0.5673     3.4403     2.7218 
   H  57    1.0809     2.4430     3.0288     1.0791     2.9131     3.2638 
   H  58    5.1539     5.3078     4.5696     4.2874     6.9984     1.6026 
   H  59    3.2052     2.5912     1.7679     1.9935     5.2041     1.2820 
   H  60    3.0975     1.9883     0.9736     1.8413     5.0463     2.0257 
   H  61   11.3905    11.3941    10.3774    10.5106    13.1774     7.5309 
   H  62    3.1407     5.0470     5.6407     3.7249     3.6200     4.8777 
   H  63    9.7678    10.4191     9.7869     9.2228    11.2382     6.8167 
   H  64    3.6200     5.6999     6.5888     4.5893     3.1408     6.3474 
   H  65   11.2942    12.0184    11.4054    10.8002    12.6852     8.4366 
   H  66    3.1407     5.1274     6.2733     4.3491     1.8396     6.7762 
   H  67   12.5474    13.0889    12.3469    11.9477    14.0434     9.3580 

              O   7      O   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.4454     0.0000 
   N   9    1.7320     3.7139     0.0000 
   N  10    4.5825     1.7764     2.9999     0.0000 
   N  11    3.7358     7.1856     4.3860     7.1895     0.0000 
   N  12    1.7320     4.8551     1.7320     4.5825     2.6579     0.0000 
   N  13    6.1826     1.7763     4.5573     1.6095     8.5691     6.0409 
   N  14    6.7849     3.5401     5.4048     2.5577     9.7128     7.0753 
   C  15    3.6055     2.1683     2.0000     1.0000     6.2348     3.6056 
   C  16    2.9999     3.1646     1.7320     1.7320     6.1163     3.4641 
   C  17    3.4640     1.9835     1.7320     1.7320     5.5243     3.0000 
   C  18    3.4203     8.0839     4.7049     7.6993     1.8019     3.2296 
   C  19    2.0000     3.8158     1.0000     2.6457     5.2527     2.6457 
   C  20    2.6457     2.9120     1.0000     2.6457     4.5497     2.0000 
   C  21    2.0000     5.8411     2.6458     5.5677     1.8019     1.0000 
   C  22    2.4845     7.4585     3.9173     6.9135     2.2470     2.6579 
   C  23    1.6573     6.4599     2.9341     5.9339     2.2469     1.6934 
   C  24    3.8939     7.9731     4.8855     7.8110     0.9999     3.2296 
   C  25    2.9982     6.2069     3.4249     6.1914     1.0000     1.6935 
   C  26    1.0000     4.6194     1.0000     3.9999     3.5241     1.0000 
   C  27    4.1687     9.0501     5.5920     8.5918     2.6578     4.1968 
   C  28    5.0840     2.5788     3.6729     0.9942     7.9966     5.3512 
   C  29    4.6472     7.5024     5.0849     7.7229     1.0001     3.3656 
   C  30    5.3511     1.0000     3.6729     0.9941     7.5855     5.0840 
   C  31    6.0456     2.5788     4.5610     1.6118     8.8007     6.1856 
   C  32    5.1029     9.7724     6.4370     9.4308     2.9201     4.9318 
   C  33    4.1712     9.3737     5.7656     8.7315     3.5241     4.5921 
   C  34    4.9629     3.5401     3.8193     1.8228     8.2051     5.5505 
   C  35    5.4666     8.4941     6.0414     8.7189     1.7321     4.3120 
   C  36    5.8924    10.7264     7.3191    10.3190     3.9172     5.8742 
   C  37    5.1067    10.3644     6.7362     9.6839     4.3859     5.5919 
   C  38    5.8409     4.2911     4.7955     2.6956     9.1765     6.5274 
   C  39    5.8940    11.0007     7.4525    10.4355     4.5497     6.1627 
   C  40    6.6946     4.2911     5.5054     2.9792     9.8851     7.2273 
   H  41    4.0601     1.5529     2.3716     0.8742     6.3862     3.8242 
   H  42    2.9560     3.7392     2.0295     2.1828     6.3337     3.7220 
   H  43    3.5888     3.0733     2.3451     1.4156     6.7311     4.0761 
   H  44    4.0761     1.3695     2.3451     1.4155     6.0604     3.5890 
   H  45    3.7219     1.9012     2.0294     2.1828     5.3259     2.9561 
   H  46    4.0306     8.5544     5.2618     8.2450     1.8388     3.7195 
   H  47    1.4331     4.3918     1.0813     3.2657     4.9040     2.4059 
   H  48    2.1943     4.1892     1.5968     2.8114     5.6932     3.1512 
   H  49    3.1512     2.6798     1.5967     2.8113     4.5455     2.1944 
   H  50    2.4059     3.4232     1.0812     3.2656     3.9333     1.4332 
   H  51    2.3544     5.4553     2.5777     5.3540     1.8388     0.8513 
   H  52    2.9020     8.0331     4.4405     7.4214     2.6777     3.2638 
   H  53    2.1404     7.3755     3.7301     6.6897     2.8184     2.7217 
   H  54    1.4494     6.6584     3.0061     5.9699     2.8184     2.0902 
   H  55    1.0809     5.9249     2.3358     5.3322     2.6777     1.3293 
   H  56    4.4449     8.2344     5.3200     8.1890     1.0528     3.6180 
   H  57    4.3345     8.5843     5.4356     8.3854     1.5816     3.8123 
   H  58    2.2900     4.4769     1.8397     4.4186     2.7814     0.6200 
   H  59    4.3542     6.8975     4.6159     7.1679     1.0813     2.9296 
   H  60    5.1272     7.5509     5.4084     7.9105     1.5968     3.7267 
   H  61    6.7559     1.9693     5.1041     2.2072     9.0093     6.5302 
   H  62    3.6950     9.0034     5.3446     8.2757     3.6244     4.3071 
   H  63    4.4294     3.7625     3.4173     1.9872     7.7828     5.1443 
   H  64    5.2646    10.6180     6.9443     9.8440     4.9174     5.9202 
   H  65    5.9149     4.8667     5.0300     3.2152     9.3769     6.7512 
   H  66    6.4610    11.6088     8.0429    11.0181     5.1527     6.7762 
   H  67    7.2335     4.8667     6.0948     3.5979    10.4789     7.8213 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.8228     0.0000 
   C  15    2.5788     3.4783     0.0000 
   C  16    3.3236     3.7901     1.0000     0.0000 
   C  17    3.0518     4.2883     1.0000     1.7320     0.0000 
   C  18    9.2215    10.0856     6.7007     6.3121     6.2109     0.0000 
   C  19    4.2551     4.7876     1.7320     1.0000     1.9999     5.3349 
   C  20    4.0464     5.1910     1.7320     2.0000     1.0000     5.2147 
   C  21    7.0394     8.0385     4.5826     4.3589     4.0000     2.2470 
   C  22    8.4725     9.2317     5.9144     5.4429     5.5242     1.0001 
   C  23    7.4829     8.2893     4.9340     4.5111     4.5245     1.8020 
   C  24    9.2610    10.2846     6.8287     6.5807     6.2108     1.0000 
   C  25    7.5705     8.7190     5.2408     5.1568     4.5245     2.2470 
   C  26    5.5523     6.3850     2.9999     2.6457     2.6457     3.7088 
   C  27   10.1373    10.9250     7.5919     7.1363     7.1528     0.9999 
   C  28    1.6117     1.7320     1.7764     2.0846     2.6708     8.3568 
   C  29    9.0050    10.2748     6.8104     6.8106     6.0096     2.6580 
   C  30    0.9940     2.5962     1.7764     2.6708     2.0845     8.2859 
   C  31    0.9941     1.0000     2.5819     3.0569     3.3251     9.2649 
   C  32   10.9477    11.8132     8.4324     8.0340     7.9265     1.7320 
   C  33   10.3156    10.9453     7.7400     7.1691     7.4220     1.7321 
   C  34    2.5576     2.0000     2.2533     2.0895     3.2470     8.3495 
   C  35   10.0047    11.2688     7.8004     7.7720     7.0082     2.9202 
   C  36   11.8568    12.6566     9.3190     8.8675     8.8555     2.6457 
   C  37   11.2757    11.8505     8.6974     8.0920     8.4068     2.6457 
   C  38    2.9792     1.7320     3.2418     3.0636     4.2280     9.2517 
   C  39   12.0095    12.6740     9.4400     8.8938     9.0742     3.0000 
   C  40    2.6956     1.0000     3.7443     3.7928     4.6690    10.0795 
   H  41    2.2201     3.4202     0.6200     1.6200     0.8743     7.0028 
   H  42    3.7082     3.8989     1.5967     0.6200     2.3450     6.3560 
   H  43    2.9119     3.1970     1.0812     0.6200     2.0295     6.9255 
   H  44    2.5145     3.9027     1.0813     2.0295     0.6200     6.8107 
   H  45    3.2860     4.6972     1.5967     2.3450     0.6200     6.1835 
   H  46    9.7474    10.6573     7.2491     6.8948     6.7178     0.6200 
   H  47    4.8750     5.3618     2.3451     1.5968     2.5068     4.8290 
   H  48    4.3921     4.6814     2.0296     1.0813     2.5069     5.6096 
   H  49    4.0419     5.3645     2.0295     2.5068     1.0812     5.4135 
   H  50    4.6485     5.8102     2.3451     2.5068     1.5968     4.6628 
   H  51    6.7590     7.8740     4.3961     4.3086     3.7075     2.7209 
   H  52    8.9964     9.6858     6.4258     5.8977     6.0839     1.0529 
   H  53    8.2749     8.9249     5.6985     5.1400     5.4080     1.5817 
   H  54    7.5525     8.2280     4.9772     4.4389     4.6875     2.0319 
   H  55    6.8922     7.6719     4.3329     3.8916     3.9679     2.4220 
   H  56    9.5958    10.6933     7.2209     7.0367     6.5459     1.5816 
   H  57    9.8518    10.8403     7.3977     7.1104     6.8047     1.0528 
   H  58    5.7907     6.9584     3.4849     3.5191     2.7431     3.6510 
   H  59    8.4202     9.7241     6.2734     6.3270     5.4457     2.8814 
   H  60    9.1198    10.4682     7.0334     7.1143     6.1817     3.2760 
   H  61    0.6200     2.0432     3.1515     3.9322     3.5301     9.7337 
   H  62    9.8712    10.4355     7.2925     6.6766     7.0339     1.8396 
   H  63    3.0271     2.6200     2.1272     1.7003     3.1201     7.8369 
   H  64   11.4467    11.9304     8.8701     8.2096     8.6447     3.1408 
   H  65    3.5979     2.2900     3.6503     3.3201     4.6492     9.3351 
   H  66   12.5978    13.2307    10.0248     9.4582     9.6763     3.6199 
   H  67    3.2152     1.4157     4.3603     4.3728     5.2887    10.6333 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    3.4641     3.0000     0.0000 
   C  22    4.4506     4.5497     1.8019     0.0000 
   C  23    3.5330     3.5501     1.0000     1.0000     0.0000 
   C  24    5.6502     5.2147     2.2470     1.8020     2.2470     0.0000 
   C  25    4.3272     3.5501     1.0000     2.2470     1.8020     1.8019 
   C  26    1.7320     1.7320     1.7321     2.9202     1.9343     3.9354 
   C  27    6.1436     6.1628     3.2295     1.6935     2.6579     1.6934 
   C  28    3.0843     3.5072     6.3089     7.5124     6.5629     8.5543 
   C  29    6.0101     5.0846     2.6579     3.2297     3.2296     1.6935 
   C  30    3.5072     3.0842     6.0840     7.5673     6.5714     8.2933 
   C  31    4.0513     4.2573     7.1645     8.4463     7.4822     9.4105 
   C  32    7.0505     6.9278     3.9353     2.6196     3.5241     1.9342 
   C  33    6.1696     6.4617     3.7088     1.9342     2.9202     2.6196 
   C  34    3.0201     3.9113     6.4469     7.4442     6.5490     8.6609 
   C  35    6.9448     6.0779     3.5241     3.7088     3.9353     1.9342 
   C  36    7.8737     7.8601     4.8855     3.4250     4.3860     2.9341 
   C  37    7.0955     7.4525     4.7048     2.9340     3.9172     3.4249 
   C  38    3.9534     4.9112     7.4061     8.3247     7.4578     9.6035 
   C  39    7.8938     8.0966     5.2146     3.5501     4.5497     3.5501 
   C  40    4.7465     5.4721     8.1473     9.1763     8.2784    10.3735 
   H  41    2.2901     1.8397     4.8213     6.2693     5.2750     7.0496 
   H  42    1.0812     2.5068     4.5429     5.4395     4.5601     6.7144 
   H  43    1.5968     2.5068     4.9780     6.0473     5.1238     7.2007 
   H  44    2.5068     1.5968     4.5876     6.1385     5.1385     6.7794 
   H  45    2.5067     1.0812     3.9399     5.5775     4.5826     6.0840 
   H  46    5.9252     5.7182     2.7209     1.6176     2.3959     0.8513 
   H  47    0.6200     2.0295     3.1021     3.9131     3.0361     5.2161 
   H  48    0.6201     2.3452     3.8917     4.6781     3.8237     6.0127 
   H  49    2.3450     0.6200     3.1671     4.8379     3.8506     5.2995 
   H  50    2.0295     0.6200     2.4267     4.0526     3.0608     4.6170 
   H  51    3.4962     2.7213     0.6200     2.3959     1.6176     2.5206 
   H  52    4.8985     5.1212     2.4219     0.6199     1.5816     2.0319 
   H  53    4.1400     4.4685     2.0319     0.6200     1.0528     2.4220 
   H  54    3.4404     3.7557     1.5816     1.0528     0.6200     2.6778 
   H  55    2.9131     3.0142     1.0528     1.5816     0.6200     2.8184 
   H  56    6.1315     5.5614     2.6778     2.4220     2.8184     0.6200 
   H  57    6.1618     5.8064     2.8184     2.0319     2.6777     0.6200 
   H  58    2.8292     1.7733     1.4158     3.1857     2.2602     3.5008 
   H  59    5.5684     4.5422     2.3576     3.2770     3.0850     2.0109 
   H  60    6.3643     5.3014     3.1272     3.8399     3.7842     2.3033 
   H  61    4.8500     4.5301     7.5301     9.0093     8.0148     9.7336 
   H  62    5.6805     6.0966     3.4991     1.6996     2.6137     2.8187 
   H  63    2.5431     3.6485     6.0034     6.9138     6.0422     8.1915 
   H  64    7.2229     7.7139     5.0815     3.2825     4.2281     3.9788 
   H  65    4.1244     5.2538     7.5872     8.3841     7.5585     9.7463 
   H  66    8.4589     8.7021     5.8321     4.1528     5.1527     4.1528 
   H  67    5.3093     6.0858     8.7316     9.7178     8.8345    10.9502 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.6196     0.0000 
   C  27    3.2295     4.5921     0.0000 
   C  28    7.0066     4.6537     9.2048     0.0000 
   C  29    1.6934     4.3120     3.3656     8.5865     0.0000 
   C  30    6.5882     4.6537     9.2166     1.6095     8.0116     0.0000 
   C  31    7.8029     5.5561    10.1347     1.0000     9.3302     1.6095 
   C  32    3.7088     5.4405     1.0000    10.0857     3.3651    10.0063 
   C  33    3.9354     4.7864     1.0001     9.2537     4.3120     9.4371 
   C  34    7.2414     4.7267     9.1316     1.0000     8.8838     2.5962 
   C  35    2.6195     5.2274     3.3651     9.5757     1.0000     9.0112 
   C  36    4.7049     6.3192     1.7321    10.9369     4.3112    10.9278 
   C  37    4.8855     5.7656     1.7321    10.1746     5.0848    10.4090 
   C  38    8.2203     5.6780    10.0014     1.7320     9.8712     3.3000 
   C  39    5.2147     6.4617     2.0000    10.9780     5.0846    11.1143 
   C  40    8.9088     6.4384    10.8634     2.0000    10.5245     3.3000 
   H  41    5.3862     3.3532     7.9247     1.8500     6.8836     1.3015 
   H  42    5.4071     2.8113     7.1246     2.2920     7.0876     3.1633 
   H  43    5.7672     3.2656     7.7404     1.5257     7.4132     2.4080 
   H  44    5.0636     3.2657     7.7593     2.4079     6.4940     1.5257 
   H  45    4.3359     2.8112     7.1526     3.1633     5.7205     2.2920 
   H  46    2.5206     4.2727     0.8512     8.9263     2.5144     8.7999 
   H  47    4.0279     1.4155     5.6008     3.6765     5.7214     4.1215 
   H  48    4.8025     2.1828     6.3573     3.0509     6.4947     3.7499 
   H  49    3.5535     2.1828     6.3887     3.7498     4.9671     3.0508 
   H  50    2.9333     1.4156     5.6269     4.1215     4.4666     3.6764 
   H  51    0.8513     1.8178     3.7194     6.1586     2.5144     5.7836 
   H  52    2.8184     3.4541     1.3294     7.9788     3.6180     8.1076 
   H  53    2.6778     2.7631     2.0903     7.2234     3.8124     7.4030 
   H  54    2.4219     2.0418     2.7218     6.5193     3.8123     6.6790 
   H  55    2.0319     1.3407     3.2638     5.9468     3.6180     5.9933 
   H  56    2.0319     4.4027     2.0902     8.9687     1.3295     8.6164 
   H  57    2.4219     4.4672     1.3293     9.1085     2.0903     8.8888 
   H  58    1.7815     1.4158     4.6408     5.2595     3.3301     4.8110 
   H  59    1.3576     3.9094     3.7023     8.0493     0.6200     7.4262 
   H  60    2.1309     4.7056     3.9582     8.8069     0.6200     8.1263 
   H  61    8.0148     6.0920    10.6627     2.2101     9.3987     1.4478 
   H  62    3.8794     4.3882     1.4158     8.7589     4.4966     9.0150 
   H  63    6.8374     4.2724     8.5942     1.4158     8.5021     2.8922 
   H  64    5.3505     5.9997     2.2902    10.2814     5.6556    10.6077 
   H  65    8.4423     5.8556    10.0409     2.2900    10.1136     3.8842 
   H  66    5.8321     7.0558     2.6200    11.5427     5.6550    11.7094 
   H  67    9.5066     7.0152    11.3998     2.6199    11.1298     3.8842 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   10.9966     0.0000 
   C  33   10.2165     1.7321     0.0000 
   C  34    1.7320    10.0568     9.0723     0.0000 
   C  35   10.3273     3.0675     4.3629     9.8525     0.0000 
   C  36   11.8660     1.0000     2.0000    10.8542     3.8995     0.0000 
   C  37   11.1468     2.0000     0.9999     9.9488     4.9831     1.7321 
   C  38    2.0000    10.9437     9.8857     1.0000    10.8354    11.7132 
   C  39   11.9359     1.7321     1.7320    10.8043     4.7872     1.0000 
   C  40    1.7320    11.7886    10.7923     1.7320    11.5049    12.5852 
   H  41    2.4515     8.7280     8.1357     2.5540     7.8819     9.6406 
   H  42    3.2919     8.0553     7.0707     2.0086     8.0254     8.8459 
   H  43    2.5202     8.6449     7.7490     1.4744     8.3794     9.4703 
   H  44    2.9123     8.5204     8.0399     3.1407     7.4940     9.4563 
   H  45    3.7087     7.8715     7.5023     3.8167     6.7200     8.8253 
   H  46    9.8222     1.2188     1.8177     8.9435     2.5666     2.1968 
   H  47    4.6536     6.5277     5.5837     3.5312     6.6223     7.3254 
   H  48    4.0476     7.2970     6.2875     2.7867     7.4065     8.0744 
   H  49    4.3933     7.0937     6.7693     4.2776     5.9671     8.0518 
   H  50    4.8771     6.3620     5.9810     4.4899     5.4589     7.3073 
   H  51    6.9643     4.3410     4.2726     6.3915     3.4637     5.3175 
   H  52    8.9289     2.3230     1.3407     7.8540     3.9643     3.0093 
   H  53    8.1803     3.0721     2.0419     7.0835     4.3246     3.7823 
   H  54    7.4698     3.6690     2.7631     6.4114     4.4672     4.4431 
   H  55    6.8711     4.1427     3.4542     5.9297     4.4026     4.9949 
   H  56    9.7971     2.0417     3.0721     9.1244     1.3407     3.0061 
   H  57    9.9790     1.3406     2.3230     9.1804     2.0418     2.3359 
   H  58    6.0304     5.3060     5.1117     5.5690     4.3164     6.2739 
   H  59    8.7704     3.8331     4.5965     8.3846     1.5967     4.8061 
   H  60    9.5056     3.8857     4.9166     9.1646     1.0812     4.7994 
   H  61    1.4479    11.4540    10.8694     3.1226    10.3962    12.3752 
   H  62    9.7318     2.2901     0.6200     8.5394     4.6740     2.6201 
   H  63    2.2901     9.5319     8.5034     0.6200     9.4563    10.3103 
   H  64   11.2654     2.6200     1.4158     9.9967     5.5890     2.2901 
   H  65    2.6199    11.0013     9.8636     1.4157    11.0618    11.7349 
   H  66   12.5065     2.2900     2.2900    11.3443     5.3042     1.4157 
   H  67    2.2900    12.3346    11.2987     2.2900    12.1077    13.1161 

              C  37      C  38      C  39      C  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38   10.7313     0.0000 
   C  39    1.0000    11.6145     0.0000 
   C  40   11.6572     1.0000    12.5239     0.0000 
   H  41    9.1077     3.4944     9.8147     3.8468     0.0000 
   H  42    7.9596     2.8981     8.8025     3.7393     2.2128     0.0000 
   H  43    8.6601     2.4583     9.4772     3.1728     1.6310     0.7970 
   H  44    9.0256     4.0759     9.6878     4.3928     0.5870     2.6463 
   H  45    8.4975     4.7829     9.1110     5.1599     1.3134     2.9531 
   H  46    2.5776     9.8534     2.7212    10.6717     7.5273     6.9559 
   H  47    6.4983     4.4229     7.3123     5.2632     2.8867     1.5279 
   H  48    7.1749     3.6467     8.0194     4.5137     2.6368     0.7847 
   H  49    7.7675     5.2702     8.3569     5.7459     1.9445     3.0556 
   H  50    6.9780     5.4892     7.5832     6.0771     2.4531     2.9499 
   H  51    5.2617     7.3722     5.7181     8.0575     4.5609     4.5732 
   H  52    2.3358     8.7048     3.0142     9.5833     6.8067     5.8454 
   H  53    3.0061     7.9318     3.7557     8.8121     6.1017     5.0752 
   H  54    3.7301     7.2806     4.4685     8.1428     5.3776     4.4036 
   H  55    4.4405     6.8416     5.1212     7.6587     4.6934     3.9435 
   H  56    3.7822    10.0806     3.7556    10.8242     7.4009     7.2053 
   H  57    3.0091    10.1100     3.0141    10.9008     7.6364     7.2136 
   H  58    6.1103     6.5626     6.6297     7.1952     3.6056     3.8678 
   H  59    5.4344     9.3776     5.5243    10.0034     6.3199     6.6372 
   H  60    5.6663    10.1595     5.6159    10.7709     7.0542     7.4317 
   H  61   11.8361     3.4394    12.5536     3.0069     2.7400     4.3269 
   H  62    1.4158     9.3335     2.2901    10.2520     7.7149     6.5467 
   H  63    9.3675     1.4158    10.2346     2.2901     2.5579     1.4824 
   H  64    0.6201    10.7406     1.4157    11.6859     9.3100     8.0316 
   H  65   10.6755     0.6200    11.5834     1.4158     3.9695     3.0443 
   H  66    1.4158    12.1380     0.6200    13.0579    10.4089     9.3484 
   H  67   12.1469     1.4158    13.0282     0.6200     4.4664     4.2793 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.1562     0.0000 
   H  45    2.6463     0.7971     0.0000 
   H  46    7.5107     7.3083     6.6539     0.0000 
   H  47    2.1652     3.0557     2.9498     5.4309     0.0000 
   H  48    1.5279     2.9500     3.0557     6.2153     0.7971     0.0000 
   H  49    2.9499     1.5279     0.7846     5.8754     2.6463     2.9532 
   H  50    3.0557     2.1652     1.5278     5.1472     2.1562     2.6464 
   H  51    4.9176     4.2643     3.5635     3.1238     3.2333     3.9924 
   H  52    6.4906     6.7012     6.1622     1.5720     4.3326     5.0700 
   H  53    5.7283     6.0277     5.5297     2.1839     3.5667     4.2984 
   H  54    5.0343     5.3074     4.8228     2.6516     2.8825     3.6356 
   H  55    4.5039     4.5860     4.0709     3.0141     2.4223     3.2134 
   H  56    7.6557     7.0930     6.3678     1.2551     5.7272     6.5241 
   H  57    7.7297     7.3793     6.6920     0.5380     5.6998     6.4929 
   H  58    4.1068     3.2887     2.5834     4.0872     2.7170     3.3947 
   H  59    6.9206     5.9142     5.1342     2.8618     5.3249     6.0804 
   H  60    7.7043     6.6272     5.8385     3.1089     6.1211     6.8775 
   H  61    3.5310     2.9551     3.6887    10.2472     5.4700     5.0047 
   H  62    7.2444     7.6539     7.1562     2.1111     5.0825     5.7620 
   H  63    1.1418     3.1344     3.7239     8.4379     3.0079     2.2369 
   H  64    8.7581     9.2648     8.7756     3.1414     6.6132     7.2497 
   H  65    2.7517     4.5560     5.2276     9.9450     4.5318     3.7371 
   H  66   10.0355    10.2911     9.7215     3.3317     7.8705     8.5641 
   H  67    3.7536     5.0105     5.7793    11.2300     5.8071     5.0426 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7970     0.0000 
   H  51    2.7792     2.1109     0.0000 
   H  52    5.4322     4.6422     3.0140     0.0000 
   H  53    4.8267     4.0301     2.6515     0.7731     0.0000 
   H  54    4.1335     3.3367     2.1838     1.4596     0.7240     0.0000 
   H  55    3.3686     2.5716     1.5719     2.1172     1.4597     0.7731 
   H  56    5.5853     4.9500     2.8401     2.6303     3.0419     3.2799 
   H  57    5.9080     5.2146     3.1291     2.0778     2.6303     3.0200 
   H  58    1.7992     1.1541     0.9802     3.8016     3.3054     2.6974 
   H  59    4.3908     3.9290     2.0916     3.7446     3.8136     3.6958 
   H  60    5.1143     4.6938     2.8879     4.2373     4.4152     4.3803 
   H  61    4.4644     5.1171     7.2194     9.5439     8.8316     8.1080 
   H  62    6.4463     5.6508     4.0955     1.0825     1.6282     2.3464 
   H  63    4.0833     4.1914     5.9933     7.3041     6.5316     5.8725 
   H  64    8.0662     7.2709     5.6615     2.6645     3.2461     3.9597 
   H  65    5.6592     5.8071     7.6017     8.7277     7.9559     7.3326 
   H  66    8.9699     8.1939     6.3378     3.6025     4.3298     5.0483 
   H  67    6.3651     6.6887     8.6554    10.1093     9.3367     8.6780 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.3642     0.0000 
   H  57    3.2799     0.7731     0.0000 
   H  58    1.9446     3.8056     4.1088     0.0000 
   H  59    3.3818     1.8006     2.5105     2.8156     0.0000 
   H  60    4.1300     1.8866     2.6589     3.5975     0.7971     0.0000 
   H  61    7.4325    10.0457    10.3315     6.2433     8.8036     9.4810 
   H  62    3.0854     3.3445     2.6461     4.8632     4.7054     5.1136 
   H  63    5.4259     8.6742     8.6950     5.2194     8.0253     8.8137 
   H  64    4.7048     4.3672     3.5958     6.4659     5.9798     6.2454 
   H  65    6.9503    10.2464    10.2299     6.8389     9.6426    10.4320 
   H  66    5.7166     4.3297     3.6024     7.2475     6.1117     6.1711 
   H  67    8.2159    11.4093    11.4704     7.8019    10.6126    11.3823 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62   10.4364     0.0000 
   H  63    3.6199     7.9620     0.0000 
   H  64   12.0199     1.6201     9.4028     0.0000 
   H  65    4.0584     9.2943     1.6199    10.6491     0.0000 
   H  66   13.1464     2.8059    10.7679     1.6200    12.0889     0.0000 
   H  67    3.4575    10.7484     2.8059    12.1552     1.6200    13.5532 

              H  67
              -----------
   H  67    0.0000 



ATOMIC CHARGES
   F   1   -0.2021852778
   F   2   -0.1689618933
   F   3   -0.1689618933
   F   4   -0.1689618933
   F   5   -0.2024731055
   O   6   -0.2735595535
   O   7   -0.2526260540
   O   8   -0.2464864864
   N   9   -0.2854991997
   N  10   -0.2875077206
   N  11   -0.2908033573
   N  12   -0.2879326022
   N  13   -0.2908022097
   N  14   -0.2359021501
   C  15    0.0422640887
   C  16   -0.0159708946
   C  17   -0.0159708946
   C  18    0.0028137467
   C  19    0.0180038446
   C  20    0.0180038446
   C  21    0.1010312112
   C  22   -0.0425479400
   C  23   -0.0253150102
   C  24    0.0219438826
   C  25    0.2362156365
   C  26    0.3027967535
   C  27   -0.0047613093
   C  28    0.0889385921
   C  29    0.1099632345
   C  30    0.3289541098
   C  31    0.1585515031
   C  32    0.1618555643
   C  33   -0.0553571642
   C  34   -0.0330338868
   C  35    0.4052404377
   C  36    0.1586758803
   C  37   -0.0586044504
   C  38   -0.0415029784
   C  39   -0.0235711377
   C  40    0.0300259305
   H  41    0.0530214251
   H  42    0.0300339312
   H  43    0.0300339312
   H  44    0.0300339312
   H  45    0.0300339312
   H  46    0.0364949119
   H  47    0.0465553701
   H  48    0.0465553701
   H  49    0.0465553701
   H  50    0.0465553701
   H  51    0.0594973357
   H  52    0.0272264290
   H  53    0.0272264290
   H  54    0.0287973121
   H  55    0.0287973121
   H  56    0.0470407154
   H  57    0.0470407154
   H  58    0.1510086643
   H  59    0.0553076460
   H  60    0.0553076460
   H  61    0.1718967860
   H  62    0.0621267914
   H  63    0.0639731304
   H  64    0.0618545292
   H  65    0.0633305964
   H  66    0.0647028948
   H  67    0.0830123271


BOND ANGLES
  19    9   20   C3  Nam   C3    119.999
  19    9   26   C3  Nam   C2    119.996
  20    9   26   C3  Nam   C2    120.005
  15   10   28   C3  Nar  Car    125.950
  15   10   30   C3  Nar  Car    125.956
  28   10   30  Car  Nar  Car    108.094
  24   11   25   C3  Nam   C2    128.579
  24   11   29   C3  Nam   C3    115.714
  25   11   29   C2  Nam   C3    115.707
  21   12   26   C3  Nam   C2    120.007
  21   12   58   C3  Nam   HC    119.997
  26   12   58   C2  Nam   HC    119.996
  30   13   31  Car  Nar  Car    108.103
  30   13   61  Car  Nar   HC    125.950
  31   13   61  Car  Nar   HC    125.947
  31   14   40  Car  Nar  Car    119.999
  10   15   16  Nar   C3   C3    120.005
  10   15   17  Nar   C3   C3    119.996
  10   15   41  Nar   C3   HC     59.997
  16   15   17   C3   C3   C3    119.999
  16   15   41   C3   C3   HC    179.974
  17   15   41   C3   C3   HC     59.999
  15   16   19   C3   C3   C3    119.999
  15   16   42   C3   C3   HC    159.998
  15   16   43   C3   C3   HC     80.002
  19   16   42   C3   C3   HC     80.003
  19   16   43   C3   C3   HC    159.999
  42   16   43   HC   C3   HC     79.996
  15   17   20   C3   C3   C3    120.001
  15   17   44   C3   C3   HC     80.004
  15   17   45   C3   C3   HC    160.005
  20   17   44   C3   C3   HC    159.995
  20   17   45   C3   C3   HC     79.993
  44   17   45   HC   C3   HC     80.001
  22   18   24   C3   C3   C3    128.569
  22   18   27   C3   C3  Car    115.715
  22   18   46   C3   C3   HC    173.571
  24   18   27   C3   C3  Car    115.716
  24   18   46   C3   C3   HC     57.860
  27   18   46  Car   C3   HC     57.856
   9   19   16  Nam   C3   C3    120.001
   9   19   47  Nam   C3   HC     80.004
   9   19   48  Nam   C3   HC    159.997
  16   19   47   C3   C3   HC    159.995
  16   19   48   C3   C3   HC     80.001
  47   19   48   HC   C3   HC     79.993
   9   20   17  Nam   C3   C3    119.999
   9   20   49  Nam   C3   HC    159.998
   9   20   50  Nam   C3   HC     80.002
  17   20   49   C3   C3   HC     80.003
  17   20   50   C3   C3   HC    159.999
  49   20   50   HC   C3   HC     79.996
  12   21   23  Nam   C3   C3    115.711
  12   21   25  Nam   C3   C2    115.716
  12   21   51  Nam   C3   HC     57.860
  23   21   25   C3   C3   C2    128.573
  23   21   51   C3   C3   HC    173.571
  25   21   51   C2   C3   HC     57.856
  18   22   23   C3   C3   C3    128.568
  18   22   52   C3   C3   HC     77.140
  18   22   53   C3   C3   HC    154.290
  23   22   52   C3   C3   HC    154.292
  23   22   53   C3   C3   HC     77.142
  52   22   53   HC   C3   HC     77.150
  21   23   22   C3   C3   C3    128.574
  21   23   54   C3   C3   HC    154.286
  21   23   55   C3   C3   HC     77.141
  22   23   54   C3   C3   HC     77.140
  22   23   55   C3   C3   HC    154.284
  54   23   55   HC   C3   HC     77.145
  11   24   18  Nam   C3   C3    128.572
  11   24   56  Nam   C3   HC     77.149
  11   24   57  Nam   C3   HC    154.292
  18   24   56   C3   C3   HC    154.279
  18   24   57   C3   C3   HC     77.136
  56   24   57   HC   C3   HC     77.143
   6   25   11   O2   C2  Nam    115.721
   6   25   21   O2   C2   C3    115.714
  11   25   21  Nam   C2   C3    128.565
   7   26    9   O2   C2  Nam    120.005
   7   26   12   O2   C2  Nam    119.994
   9   26   12  Nam   C2  Nam    120.002
  18   27   32   C3  Car  Car    120.003
  18   27   33   C3  Car  Car    120.002
  32   27   33  Car  Car  Car    119.994
  10   28   31  Nar  Car  Car    107.854
  10   28   34  Nar  Car  Car    132.146
  31   28   34  Car  Car  Car    120.001
  11   29   35  Nam   C3   C3    119.998
  11   29   59  Nam   C3   HC     80.002
  11   29   60  Nam   C3   HC    160.001
  35   29   59   C3   C3   HC    160.001
  35   29   60   C3   C3   HC     80.001
  59   29   60   HC   C3   HC     80.000
   8   30   10   O2  Car  Nar    125.948
   8   30   13   O2  Car  Nar    125.951
  10   30   13  Nar  Car  Nar    108.101
  13   31   14  Nar  Car  Nar    132.151
  13   31   28  Nar  Car  Car    107.848
  14   31   28  Nar  Car  Car    120.001
   1   32   27    F  Car  Car    119.997
   1   32   36    F  Car  Car    119.998
  27   32   36  Car  Car  Car    120.004
  27   33   37  Car  Car  Car    120.002
  27   33   62  Car  Car   HC    119.990
  37   33   62  Car  Car   HC    120.007
  28   34   38  Car  Car  Car    119.999
  28   34   63  Car  Car   HC    120.001
  38   34   63  Car  Car   HC    120.001
   2   35    3    F   C3    F     90.000
   2   35    4    F   C3    F     89.995
   2   35   29    F   C3   C3    179.974
   3   35    4    F   C3    F    179.974
   3   35   29    F   C3   C3     90.000
   4   35   29    F   C3   C3     90.005
   5   36   32    F  Car  Car    120.000
   5   36   39    F  Car  Car    120.004
  32   36   39  Car  Car  Car    119.996
  33   37   39  Car  Car  Car    120.003
  33   37   64  Car  Car   HC    120.006
  39   37   64  Car  Car   HC    119.990
  34   38   40  Car  Car  Car    120.001
  34   38   65  Car  Car   HC    119.998
  40   38   65  Car  Car   HC    120.002
  36   39   37  Car  Car  Car    119.999
  36   39   66  Car  Car   HC    119.992
  37   39   66  Car  Car   HC    120.008
  14   40   38  Nar  Car  Car    120.001
  14   40   67  Nar  Car   HC    119.998
  38   40   67  Car  Car   HC    120.002


TORSION ANGLES
  20    9   19   16      0.026
  20    9   19   47    179.974
  20    9   19   48    179.974
  26    9   19   16    179.974
  26    9   19   47      0.026
  26    9   19   48      0.026
  19    9   20   17      0.026
  19    9   20   49    179.974
  19    9   20   50    179.974
  26    9   20   17    179.974
  26    9   20   49      0.026
  26    9   20   50      0.026
  19    9   26    7      0.026
  19    9   26   12    179.974
  20    9   26    7    179.974
  20    9   26   12      0.026
  28   10   15   16      0.026
  28   10   15   17    179.974
  28   10   15   41    179.974
  30   10   15   16    179.974
  30   10   15   17      0.026
  30   10   15   41      0.026
  15   10   28   31    179.974
  15   10   28   34      0.026
  30   10   28   31      0.026
  30   10   28   34    179.974
  15   10   30    8      0.026
  15   10   30   13    179.974
  28   10   30    8    179.974
  28   10   30   13      0.026
  25   11   24   18      0.026
  25   11   24   56    179.974
  25   11   24   57    179.974
  29   11   24   18    179.974
  29   11   24   56      0.026
  29   11   24   57      0.026
  24   11   25    6    179.974
  24   11   25   21      0.026
  29   11   25    6      0.026
  29   11   25   21    179.974
  24   11   29   35      0.026
  24   11   29   59    179.974
  24   11   29   60    179.974
  25   11   29   35    179.974
  25   11   29   59      0.026
  25   11   29   60      0.026
  23   21   12   26      0.026
  23   21   12   58    179.974
  25   21   12   26    179.974
  25   21   12   58      0.026
  51   21   12   26    179.974
  51   21   12   58      0.026
  21   12   26    7      0.026
  21   12   26    9    179.974
  58   12   26    7    179.974
  58   12   26    9      0.026
  31   13   30    8    179.974
  31   13   30   10      0.026
  61   13   30    8      0.026
  61   13   30   10    179.974
  30   13   31   14    179.974
  30   13   31   28      0.026
  61   13   31   14      0.026
  61   13   31   28    179.974
  40   14   31   13    179.974
  40   14   31   28      0.026
  31   14   40   38      0.026
  31   14   40   67    179.974
  10   15   16   19    179.974
  10   15   16   42      0.026
  10   15   16   43      0.026
  17   15   16   19      0.026
  17   15   16   42    179.974
  17   15   16   43    179.974
  41   15   16   19      0.026
  41   15   16   42    179.974
  41   15   16   43    179.974
  10   15   17   20    179.974
  10   15   17   44      0.026
  10   15   17   45      0.026
  16   15   17   20      0.026
  16   15   17   44    179.974
  16   15   17   45    179.974
  41   15   17   20    179.974
  41   15   17   44      0.026
  41   15   17   45      0.026
  15   16   19    9      0.026
  15   16   19   47    179.974
  15   16   19   48    179.974
  42   16   19    9    179.974
  42   16   19   47      0.026
  42   16   19   48      0.026
  43   16   19    9    179.974
  43   16   19   47      0.026
  43   16   19   48      0.026
  15   17   20    9      0.026
  15   17   20   49    179.974
  15   17   20   50    179.974
  44   17   20    9    179.974
  44   17   20   49      0.026
  44   17   20   50      0.026
  45   17   20    9    179.974
  45   17   20   49      0.026
  45   17   20   50      0.026
  24   18   22   23      0.026
  24   18   22   52    179.974
  24   18   22   53    179.974
  27   18   22   23    179.974
  27   18   22   52      0.026
  27   18   22   53      0.026
  46   18   22   23    179.974
  46   18   22   52      0.026
  46   18   22   53      0.026
  22   18   24   11      0.026
  22   18   24   56    179.974
  22   18   24   57    179.974
  27   18   24   11    179.974
  27   18   24   56      0.026
  27   18   24   57      0.026
  46   18   24   11    179.974
  46   18   24   56      0.026
  46   18   24   57      0.026
  22   18   27   32    179.974
  22   18   27   33      0.026
  24   18   27   32      0.026
  24   18   27   33    179.974
  46   18   27   32      0.026
  46   18   27   33    179.974
  12   21   23   22    179.974
  12   21   23   54      0.026
  12   21   23   55      0.026
  25   21   23   22      0.026
  25   21   23   54    179.974
  25   21   23   55    179.974
  51   21   23   22    179.974
  51   21   23   54      0.026
  51   21   23   55      0.026
  12   21   25    6      0.026
  12   21   25   11    179.974
  23   21   25    6    179.974
  23   21   25   11      0.026
  51   21   25    6      0.026
  51   21   25   11    179.974
  18   22   23   21      0.026
  18   22   23   54    179.974
  18   22   23   55    179.974
  52   22   23   21    179.974
  52   22   23   54      0.026
  52   22   23   55      0.026
  53   22   23   21    179.974
  53   22   23   54      0.026
  53   22   23   55      0.026
  18   27   32    1      0.026
  18   27   32   36    179.974
  33   27   32    1    179.974
  33   27   32   36      0.026
  18   27   33   37    179.974
  18   27   33   62      0.026
  32   27   33   37      0.026
  32   27   33   62    179.974
  10   28   31   13      0.026
  10   28   31   14    179.974
  34   28   31   13    179.974
  34   28   31   14      0.026
  10   28   34   38    179.974
  10   28   34   63      0.026
  31   28   34   38      0.026
  31   28   34   63    179.974
  11   29   35    2      0.026
  11   29   35    3    179.974
  11   29   35    4      0.026
  59   29   35    2    179.974
  59   29   35    3      0.026
  59   29   35    4    179.974
  60   29   35    2    179.974
  60   29   35    3      0.026
  60   29   35    4    179.974
   1   32   36    5      0.026
   1   32   36   39    179.974
  27   32   36    5    179.974
  27   32   36   39      0.026
  27   33   37   39      0.026
  27   33   37   64    179.974
  62   33   37   39    179.974
  62   33   37   64      0.026
  28   34   38   40      0.026
  28   34   38   65    179.974
  63   34   38   40    179.974
  63   34   38   65      0.026
   5   36   39   37    179.974
   5   36   39   66      0.026
  32   36   39   37      0.026
  32   36   39   66    179.974
  33   37   39   36      0.026
  33   37   39   66    179.974
  64   37   39   36    179.974
  64   37   39   66      0.026
  34   38   40   14      0.026
  34   38   40   67    179.974
  65   38   40   14    179.974
  65   38   40   67      0.026


CHIRAL ATOMS
  65   38   40   67      0.026
  65   38   40   67      0.026
  65   38   40   67      0.026