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(1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
(1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide ID: AN-5178
CAS:164656-23-9
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1c(NC(=O)[C@@H]2[C@@]3([C@H]([C@H]4C([C@@]5([C@H](NC(=O)C=C5)CC4)C)CC3)CC2)C)cc(cc1)C(F)(F)F	152945
FORMULA: C27H30F6N2O2
MASS: 528.5297
EXACT MASS: 528.2211475
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   F   4    6.0000     5.0990     5.0991     0.0000 
   F   5    5.0990     4.0000     4.4721     1.4142     0.0000 
   F   6    5.0990     4.4721     4.0000     1.4143     2.0000     0.0000 
   O   7    4.3589     4.3814     2.9672     3.6056     3.8982     2.1918 
   O   8   11.0734    11.7473     9.8133    10.6677    11.4943     9.5090 
   N   9    9.4448    10.2194     8.2461     9.7612    10.4157     8.4881 
   N  10    2.6457     2.9093     1.2393     4.3589     4.0576     3.0880 
   C  11    5.3063     6.0757     4.0934     6.6504     6.9013     5.2411 
   C  12    4.9897     5.5526     3.6529     5.6601     5.9657     4.2547 
   C  13    6.3011     7.0715     5.0925     7.3007     7.6857     5.9158 
   C  14    6.9277     7.5509     5.6304     7.0840     7.6469     5.7584 
   C  15    7.9521     8.5924     6.6671     7.9158     8.5700     6.6382 
   C  16    5.7607     6.1514     4.3715     5.3776     5.9156     4.0329 
   C  17    4.0000     4.5747     2.6593     5.2915     5.3785     3.8822 
   C  18    6.6884     7.1367     5.3187     6.1638     6.8145     4.8778 
   C  19    4.6093     5.5425     3.5445     6.9008     6.9500     5.4906 
   C  20    6.7885     7.7023     5.7024     8.3132     8.6415     6.9187 
   C  21    3.7077     4.5672     2.5672     6.1328     6.0637     4.7434 
   C  22    8.3626     9.1362     7.1613     8.8655     9.4469     7.5537 
   C  23    7.8294     8.7275     6.7289     9.0467     9.4796     7.6794 
   C  24    4.8619     5.1718     3.4542     4.6739     5.0549     3.2766 
   C  25    7.6712     8.1618     6.3191     7.0286     7.7664     5.7994 
   C  26    8.6801     9.1917     7.3386     7.8932     8.7058     6.7201 
   C  27    3.6055     3.8982     2.1918     4.3589     4.3813     2.9671 
   C  28    9.7309    10.2698     8.4026     8.8751     9.7392     7.7452 
   C  29   10.0829    10.7475     8.8160     9.7656    10.5503     8.5745 
   C  30    2.6458     2.3942     1.5061     3.6055     3.1196     2.5035 
   C  31    2.0000     1.4143     1.4143     3.9999     3.1622     3.1622 
   C  32    3.6055     3.1196     2.5036     2.6457     2.3941     1.5059 
   C  33    3.9999     3.1623     3.1623     2.0000     1.4142     1.4143 
   C  34    2.6457     1.5060     2.3942     3.6055     2.5036     3.1196 
   C  35    1.0000     1.0000     1.0000     5.0000     4.1231     4.1231 
   C  36    3.6055     2.5036     3.1197     2.6458     1.5060     2.3942 
   C  37    5.0000     4.1231     4.1232     1.0000     1.0000     1.0000 
   H  38    5.6218     6.5373     4.5373     7.4796     7.6787     6.0674 
   H  39    5.8451     6.7482     4.7483     7.5783     7.8134     6.1690 
   H  40    6.0991     6.7015     4.7876     6.4415     6.9117     5.0777 
   H  41    5.3299     5.6267     3.9224     4.8055     5.3025     3.4411 
   H  42    6.1268     6.3962     4.7184     5.0827     5.7540     3.8026 
   H  43    4.3685     4.7790     2.9755     4.8635     5.0877     3.4495 
   H  44    6.8263     7.1543     5.4281     5.7405     6.4874     4.5130 
   H  45    7.3084     7.7465     5.9379     6.5375     7.2727     5.3049 
   H  46    5.1337     6.1211     4.1292     7.4688     7.5555     6.0554 
   H  47    4.3507     5.4031     3.4368     7.2369     7.1756     5.8401 
   H  48    6.9454     7.9426     5.9479     8.8429     9.1136     7.4397 
   H  49    6.2179     7.1753     5.1768     8.0957     8.3308     6.6871 
   H  50    3.5233     4.5416     2.5733     6.6088     6.4396     5.2406 
   H  51    3.1161     3.9472     1.9472     5.7935     5.6109     4.4378 
   H  52    8.7669     9.6330     7.6387     9.6509    10.1808     8.3188 
   H  53    8.4221     9.3384     7.3390     9.6199    10.0803     8.2624 
   H  54    7.7689     8.7464     6.7483     9.3988     9.7546     8.0120 
   H  55    4.2422     4.5837     2.8356     4.6013     4.8091     3.1871 
   H  56    4.8849     5.0220     3.4729     4.0659     4.5092     2.6783 
   H  57    5.4817     5.7666     4.0733     4.8258     5.3615     3.4761 
   H  58    7.0678     7.5922     5.7262     6.7468     7.3949     5.4619 
   H  59    7.5585     7.9465     6.1752     6.4950     7.2926     5.3074 
   H  60    8.2769     8.7383     6.9166     7.3519     8.1681     6.1807 
   H  61    8.5416     8.9638     7.1700     7.3808     8.2478     6.2519 
   H  62    9.7360    10.5723     8.5840    10.3162    10.9329     9.0244 
   H  63   10.1701    10.6489     8.8200     8.9672     9.9021     7.9021 
   H  64    2.2146     2.7584     0.8248     4.9340     4.5352     3.6932 
   H  65    4.0601     3.6974     2.8388     2.6009     2.6815     1.2563 
   H  66    2.6009     1.2564     2.6816     4.0601     2.8387     3.6974 
   H  67    4.0600     2.8387     3.6973     2.6009     1.2564     2.6815 

              O   7      O   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.8299     0.0000 
   N   9    6.5889     1.8082     0.0000 
   N  10    1.7321     8.8639     7.3941     0.0000 
   C  11    3.0568     5.7704     4.1543     3.3250     0.0000 
   C  12    2.0844     6.1970     4.7386     2.6707     1.0000     0.0000 
   C  13    3.7899     4.7859     3.1543     4.2882     1.0000     1.7320 
   C  14    3.7927     4.1971     2.7996     4.6690     1.7321     2.0000 
   C  15    4.7681     3.1554     1.8499     5.7097     2.6903     3.0416 
   C  16    2.0894     5.7545     4.5103     3.2470     1.7320     1.0000 
   C  17    1.7320     7.1733     5.6671     1.7320     1.6117     0.9941 
   C  18    3.0636     4.7666     3.6103     4.2281     2.0000     1.7321 
   C  19    3.3236     6.5758     4.8737     3.0519     0.9941     1.6118 
   C  20    4.7635     4.5717     2.7916     5.0540     1.7603     2.6799 
   C  21    2.6707     7.3784     5.7373     2.0845     1.6094     1.6094 
   C  22    5.5836     2.7889     1.0850     6.3204     3.0693     3.6767 
   C  23    5.5816     3.6451     1.8377     6.0328     2.7088     3.5322 
   C  24    1.1601     6.7459     5.4453     2.2825     2.0000     1.0000 
   C  25    4.0832     3.7537     2.7603     5.2525     2.6802     2.6827 
   C  26    5.0936     2.7889     2.1555     6.2825     3.5694     3.6913 
   C  27    1.0000     7.9233     6.5116     1.0000     2.5818     1.7763 
   C  28    6.1734     1.8082     1.8751     7.3613     4.5413     4.7502 
   C  29    6.8486     1.0001     1.0850     7.8639     4.7851     5.1969 
   C  30    2.0000     9.6379     8.2436     1.0001     4.2572     3.5071 
   C  31    3.0000    10.5678     9.1230     1.7320     5.0511     4.3906 
   C  32    1.7321     9.5614     8.3049     1.7321     4.5610     3.6729 
   C  33    2.6458    10.4279     9.2334     2.6458     5.5561     4.6537 
   C  34    3.6056    11.3578     9.9757     2.6458     5.9650     5.2387 
   C  35    3.6056    10.7773     9.2313     2.0000     5.0829     4.5921 
   C  36    3.4642    11.2930    10.0263     3.0000     6.1855     5.3511 
   C  37    3.0000    10.5010     9.4482     3.4642     6.0456     5.0840 
   H  38    3.8770     5.6143     3.8831     3.9417     0.8500     1.8474 
   H  39    3.9836     5.3869     3.6542     4.1242     0.9280     1.9235 
   H  40    3.0232     5.0471     3.6156     3.8195     1.0828     1.1500 
   H  41    1.4717     6.3624     5.1295     2.7463     2.0295     1.0812 
   H  42    2.1179     5.7675     4.6879     3.5336     2.3451     1.5968 
   H  43    1.2580     7.0175     5.6148     1.8698     1.8168     0.9014 
   H  44    2.9024     5.0109     4.0302     4.2709     2.5068     2.0295 
   H  45    3.6104     4.2398     3.2385     4.8395     2.5069     2.3452 
   H  46    3.8727     6.2017     4.4529     3.6718     1.1150     1.9966 
   H  47    3.7226     7.0255     5.2819     3.1660     1.6056     2.1923 
   H  48    5.2649     4.7617     2.9537     5.4063     2.2140     3.1852 
   H  49    4.5026     5.1902     3.4116     4.6091     1.4462     2.4379 
   H  50    3.2339     7.6870     5.9884     2.3888     1.9925     2.1908 
   H  51    2.5122     7.9576     6.3381     1.5659     2.1908     1.9925 
   H  52    6.2936     2.7680     0.9856     6.8887     3.5719     4.3076 
   H  53    6.1823     3.2850     1.5080     6.6526     3.3288     4.1438 
   H  54    5.8702     4.0755     2.2820     6.1539     2.8771     3.7897 
   H  55    1.0000     7.2512     5.8721     1.6800     2.0939     1.1766 
   H  56    0.7007     7.1356     5.9260     2.2410     2.6200     1.6200 
   H  57    1.5687     6.2613     5.0586     2.8924     2.0939     1.1766 
   H  58    3.6172     4.2274     3.0263     4.6855     2.0727     2.0784 
   H  59    3.7307     4.2021     3.3506     5.0484     2.8555     2.6320 
   H  60    4.5857     3.3284     2.6171     5.8303     3.2922     3.2928 
   H  61    4.7521     3.2896     2.7754     6.0610     3.6209     3.5716 
   H  62    7.0780     1.9286     0.6200     7.7899     4.4975     5.1637 
   H  63    6.4613     1.9285     2.4336     7.7409     5.0525     5.1804 
   H  64    2.2900     9.0058     7.4612     0.6199     3.3195     2.8318 
   H  65    1.2347     9.0218     7.8183     1.8397     4.2243     3.2845 
   H  66    4.2101    11.9280    10.5171     3.1408     6.4644     5.7789 
   H  67    4.0131    11.8277    10.5947     3.6200     6.7917     5.9432 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.7761     1.0417     0.0000 
   C  16    2.0000     1.7321     2.6800     0.0000 
   C  17    2.5575     2.9792     4.0197     1.8227     0.0000 
   C  18    1.7321     1.0000     1.7604     1.0001     2.6956     0.0000 
   C  19    1.8227     2.6956     3.5940     2.5576     1.6095     2.9792 
   C  20    1.0416     1.7760     2.0693     3.0415     3.3656     2.6902 
   C  21    2.5961     3.3000     4.2917     2.5961     0.9940     3.3000 
   C  22    2.0694     1.8002     1.0416     3.5322     4.5907     2.7088 
   C  23    1.8002     2.0694     1.8001     3.6767     4.3177     3.0693 
   C  24    2.6457     2.6458     3.6421     1.0000     1.1742     2.0000 
   C  25    2.0282     1.0282     1.0000     2.0350     3.6714     1.0349 
   C  26    2.7597     1.8377     1.0850     3.0639     4.6843     2.0646 
   C  27    3.4782     3.7443     4.7782     2.2532     1.0000     3.2419 
   C  28    3.6509     2.8242     1.8750     4.1487     5.7443     3.1492 
   C  29    3.8083     3.1970     2.1554     4.7672     6.1739     3.7858 
   C  30    5.1909     5.4721     6.5019     3.9112     2.6458     4.9112 
   C  31    6.0196     6.3815     7.4191     4.8748     3.4641     5.8725 
   C  32    5.4048     5.5054     6.4945     3.8192     3.0000     4.7955 
   C  33    6.3850     6.4385     7.4062     4.7267     4.0000     5.6780 
   C  34    6.9132     7.2019     8.2290     5.6141     4.3589     6.6129 
   C  35    6.0803     6.5848     7.6250     5.2417     3.6056     6.2138 
   C  36    7.0753     7.2272     8.2232     5.5504     4.5826     6.5274 
   C  37    6.7849     6.6946     7.5997     4.9628     4.5826     5.8409 
   H  38    1.0163     2.0085     2.7529     2.5325     2.3142     2.5932 
   H  39    0.8499     1.8500     2.5490     2.5297     2.4693     2.5022 
   H  40    0.9341     0.8501     1.8917     1.0828     2.1320     0.9341 
   H  41    2.5068     2.3451     3.2997     0.6199     1.5645     1.5968 
   H  42    2.5068     2.0295     2.8385     0.6200     2.3102     1.0812 
   H  43    2.6317     2.8396     3.8723     1.3962     0.6201     2.3611 
   H  44    2.3451     1.5967     2.2030     1.0813     2.9036     0.6200 
   H  45    2.0296     1.0812     1.4309     1.5969     3.3147     0.6200 
   H  46    1.6048     2.5791     3.3572     2.8394     2.1908     3.0651 
   H  47    2.3524     3.2738     4.1271     3.1606     1.9925     3.5980 
   H  48    1.6387     2.3902     2.5786     3.6295     3.7725     3.3101 
   H  49    1.1173     2.0634     2.5712     2.9920     2.9775     2.8477 
   H  50    2.9160     3.7238     4.6705     3.1879     1.6057     3.8335 
   H  51    3.1878     3.8335     4.8460     2.9160     1.1149     3.7238 
   H  52    2.6030     2.5670     1.8916     4.2860     5.1598     3.5194 
   H  53    2.4124     2.5786     2.0981     4.2428     4.9376     3.5693 
   H  54    2.0981     2.5712     2.4124     4.0707     4.4786     3.5631 
   H  55    2.9083     3.0875     4.1141     1.5679     0.7680     2.5559 
   H  56    3.2380     3.1408     4.0937     1.4158     1.6203     2.3716 
   H  57    2.5121     2.2884     3.2208     0.5572     1.7136     1.4956 
   H  58    1.5151     0.5640     1.1766     1.5305     3.0711     0.5844 
   H  59    2.3901     1.4299     1.6200     1.8055     3.5809     0.9046 
   H  60    2.5884     1.6016     1.1766     2.5900     4.2773     1.6029 
   H  61    2.9372     1.9465     1.4963     2.8140     4.5467     1.8532 
   H  62    3.5076     3.2886     2.4032     5.0176     6.0579     4.1535 
   H  63    4.1983     3.3216     2.4336     4.4994     6.1713     3.5132 
   H  64    4.3137     4.8164     5.8553     3.5508     1.8397     4.4942 
   H  65    5.0075     5.0249     5.9904     3.3108     2.7431     4.2653 
   H  66    7.4282     7.7573     8.7897     6.1961     4.8708     7.1960 
   H  67    7.6713     7.7953     8.7808     6.1024     5.1927     7.0684 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1808     0.0000 
   C  21    0.9941     3.1355     0.0000 
   C  22    3.8053     1.8001     4.6549     0.0000 
   C  23    3.2206     1.0416     4.1648     1.0416     0.0000 
   C  24    2.4915     3.6421     2.1425     4.4289     4.4288     0.0000 
   C  25    3.6684     2.7062     4.1642     2.0417     2.7114     3.0349 
   C  26    4.5296     3.1541     5.1179     1.8500     2.7996     4.0634 
   C  27    2.5788     4.3421     1.7763     5.4528     5.2660     1.2825 
   C  28    5.4655     3.8200     6.1240     2.1555     3.1972     5.1484 
   C  29    5.6125     3.6751     6.3944     1.8750     2.8242     5.7550 
   C  30    4.0465     6.0058     3.0842     7.1837     6.9630     2.9113 
   C  31    4.6944     6.7645     3.7016     8.0511     7.7554     3.8782 
   C  32    4.5574     6.3173     3.6729     7.2836     7.2047     2.8596 
   C  33    5.5525     7.3099     4.6537     8.2285     8.1851     3.8005 
   C  34    5.6654     7.6997     4.6765     8.9151     8.6738     4.6159 
   C  35    4.5433     6.7024     3.5672     8.1472     7.7281     4.2825 
   C  36    6.0410     7.9450     5.0840     8.9957     8.8690     4.5835 
   C  37    6.1827     7.7635     5.3511     8.4942     8.5685     4.1406 
   H  38    1.0126     1.1697     1.9705     2.8288     2.2082     2.8466 
   H  39    1.2364     0.9541     2.1814     2.6007     1.9877     2.9220 
   H  40    2.0747     1.9719     2.5268     2.5751     2.6052     1.8634 
   H  41    2.6825     3.5371     2.4828     4.1446     4.2421     0.4682 
   H  42    3.1756     3.5408     3.1597     3.7860     4.0730     1.2648 
   H  43    2.0951     3.5555     1.6095     4.5628     4.4311     0.5694 
   H  44    3.4520     3.3101     3.6387     3.2097     3.6572     1.9884 
   H  45    3.5000     2.8551     3.8923     2.4601     3.0207     2.5914 
   H  46    0.6200     1.6841     1.6057     3.4131     2.7209     2.9547 
   H  47    0.6200     2.5112     1.1150     4.2380     3.5442     3.0057 
   H  48    2.4067     0.6200     3.3981     2.0981     1.1173     4.1701 
   H  49    1.6328     0.6201     2.6162     2.4124     1.6387     3.4345 
   H  50    1.1149     3.2735     0.6201     4.9200     4.3151     2.7621 
   H  51    1.6057     3.7553     0.6200     5.2540     4.7835     2.2673 
   H  52    4.1585     1.9907     5.0838     0.8500     0.9572     5.1335 
   H  53    3.8180     1.6387     4.7729     1.1173     0.6200     5.0261 
   H  54    3.2039     1.1174     4.1871     1.6387     0.6200     4.7377 
   H  55    2.3278     3.8345     1.7543     4.8255     4.7081     0.6200 
   H  56    3.0740     4.2474     2.6143     4.9396     5.0045     0.6200 
   H  57    2.7866     3.5490     2.6214     4.0882     4.2227     0.6200 
   H  58    3.0650     2.3401     3.5442     2.1337     2.5714     2.5185 
   H  59    3.8467     3.1959     4.2043     2.6617     3.3023     2.7751 
   H  60    4.2765     3.1527     4.7841     2.1337     2.9765     3.5842 
   H  61    4.6090     3.5000     5.0899     2.4033     3.2886     3.7950 
   H  62    5.1322     2.9756     6.0414     1.4962     1.9464     5.9245 
   H  63    5.9982     4.4232     6.6124     2.7754     3.8171     5.4905 
   H  64    2.8658     4.9788     1.8718     6.3778     5.9914     2.6494 
   H  65    4.3454     5.9602     3.5378     6.8177     6.8044     2.3940 
   H  66    6.1020     8.1803     5.1080     9.4497     9.1702     5.1964 
   H  67    6.6599     8.5519     5.7039     9.5727     9.4677     5.1495 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0312     0.0000 
   C  27    4.2717     5.3028     0.0000 
   C  28    2.1148     1.0850     6.3848     0.0000 
   C  29    2.7879     1.8750     6.9249     1.0850     0.0000 
   C  30    5.9461     6.9747     1.7320     8.0597     8.6417     0.0000 
   C  31    6.9064     7.9371     2.6457     9.0212     9.5690     1.0000 
   C  32    5.8123     6.8171     2.0000     7.8934     8.5807     1.0000 
   C  33    6.6746     7.6584     3.0000     8.7221     9.4587     1.7320 
   C  34    7.6463     8.6703     3.4641     9.7546    10.3635     1.7320 
   C  35    7.2300     8.2566     3.0000     9.3293     9.7784     1.7321 
   C  36    7.5427     8.5441     3.6056     9.6176    10.3128     2.0000 
   C  37    6.7805     7.7121     3.6056     8.7419     9.5612     2.6457 
   H  38    3.0353     3.7684     3.3128     4.6219     4.6694     4.9149 
   H  39    2.8781     3.5780     3.4629     4.4130     4.4442     5.0895 
   H  40    1.6399     2.5992     2.9025     3.6330     4.0470     4.6333 
   H  41    2.6251     3.6464     1.7470     4.7305     5.3786     3.3386 
   H  42    2.0179     2.9979     2.5370     4.0691     4.8058     4.0726 
   H  43    3.3829     4.4128     0.9061     5.4919     6.0190     2.6330 
   H  44    1.2898     2.2286     3.2709     3.2916     4.0633     4.8485 
   H  45    0.4944     1.4836     3.8490     2.5660     3.2796     5.4998 
   H  46    3.5985     4.3641     3.1769     5.2274     5.2649     4.6664 
   H  47    4.2642     5.0969     2.8781     6.0021     6.0820     4.1638 
   H  48    3.2937     3.6571     4.7672     4.2212     3.9342     6.3815 
   H  49    3.0679     3.6436     3.9742     4.3814     4.2863     5.5832 
   H  50    4.6431     5.5597     2.2907     6.5312     6.7192     3.3728 
   H  51    4.6443     5.6253     1.5282     6.6533     6.9684     2.5583 
   H  52    2.8916     2.6231     6.0742     2.6858     2.0587     7.7928 
   H  53    3.0775     2.9664     5.8839     3.1509     2.5774     7.5827 
   H  54    3.2970     3.4195     5.4586     3.7866     3.3276     7.1140 
   H  55    3.5863     4.6175     0.6861     5.7001     6.2542     2.3881 
   H  56    3.3858     4.3937     1.3088     5.4730     6.1574     2.6663 
   H  57    2.5157     3.5314     1.8942     4.6140     5.2814     3.4666 
   H  58    0.6200     1.6132     3.7180     2.6799     3.2375     5.4171 
   H  59    0.6200     1.4132     4.0508     2.4637     3.2734     5.6632 
   H  60    0.6199     0.5415     4.8414     1.5913     2.4150     6.4912 
   H  61    0.9408     0.6200     5.0660     1.4962     2.4336     6.6878 
   H  62    3.3485     2.7754     6.9398     2.4337     1.4963     8.6686 
   H  63    2.5010     1.4963     6.7517     0.6199     1.4962     8.3917 
   H  64    5.4945     6.5147     1.4157     7.5802     8.0073     1.4158 
   H  65    5.2682     6.2610     1.7733     7.3312     8.0488     1.4157 
   H  66    8.2306     9.2573     4.0131    10.3421    10.9315     2.2901 
   H  67    8.0742     9.0650     4.2100    10.1321    10.8534     2.6200 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    1.9999     1.0000     0.0000 
   C  34    1.0000     2.0000     1.7320     0.0000 
   C  35    1.0000     2.6458     3.0000     1.7320     0.0000 
   C  36    1.7320     1.7320     1.0000     1.0000     2.6457     0.0000 
   C  37    3.0000     1.7320     1.0000     2.6458     4.0000     1.7321 
   H  38    5.6319     5.3116     6.3113     6.5831     5.5373     6.8844 
   H  39    5.8241     5.4572     6.4557     6.7687     5.7483     7.0493 
   H  40    5.5345     4.7099     5.6623     6.3647     5.7372     6.4207 
   H  41    4.3170     3.2033     4.1067     5.0240     4.7458     4.9351 
   H  42    5.0632     3.8257     4.6621     5.7215     5.5306     5.5485 
   H  43    3.5507     2.7738     3.7591     4.3639     3.8531     4.4504 
   H  44    5.8352     4.6080     5.4315     6.5052     6.2709     6.3280 
   H  45    6.4695     5.3357     6.1885     7.1890     6.8289     7.0643 
   H  46    5.3070     5.1653     6.1623     6.2815     5.1244     6.6605 
   H  47    4.6986     4.7866     5.7641     5.6913     4.4162     6.1615 
   H  48    7.0869     6.7614     7.7596     8.0448     6.9449     8.3494 
   H  49    6.2946     5.9709     6.9700     7.2492     6.1760     7.5518 
   H  50    3.8516     4.0727     5.0255     4.8481     3.5531     5.3586 
   H  51    3.1083     3.2436     4.1968     4.0932     2.9472     4.5530 
   H  52    8.6189     7.9650     8.9282     9.5162     8.6356     9.6578 
   H  53    8.3747     7.8166     8.7943     9.2938     8.3387     9.4857 
   H  54    7.8539     7.4345     8.4268     8.7989     7.7473     9.0601 
   H  55    3.3249     2.4965     3.4805     4.1153     3.6777     4.1791 
   H  56    3.6631     2.4265     3.3129     4.3019     4.2001     4.1575 
   H  57    4.4492     3.3001     4.1883     5.1427     4.8911     5.0319 
   H  58    6.3621     5.3485     6.2449     7.1321     6.6495     7.0802 
   H  59    6.6444     5.4389     6.2584     7.3304     7.0456     7.1585 
   H  60    7.4625     6.3029     7.1323     8.1751     7.8166     8.0264 
   H  61    7.6680     6.4534     7.2552     8.3540     8.0548     8.1676 
   H  62    9.5220     8.7798     9.7235    10.3986     9.5776    10.4914 
   H  63    9.3679     8.1600     8.9490    10.0627     9.7260     9.8703 
   H  64    1.8397     2.2901     3.1407     2.8292     1.7733     3.3533 
   H  65    2.2900     0.6200     1.4158     2.6200     3.1408     2.2901 
   H  66    1.4158     2.6200     2.2900     0.6200     1.8397     1.4157 
   H  67    2.2900     2.2900     1.4157     1.4157     3.1407     0.6200 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    6.8475     0.0000 
   H  39    6.9680     0.2289     0.0000 
   H  40    5.9814     1.6710     1.6008     0.0000 
   H  41    4.3565     2.8747     2.9142     1.6375     0.0000 
   H  42    4.7733     3.1285     3.1099     1.5730     0.7971     0.0000 
   H  43    4.2299     2.6230     2.7381     2.0010     1.0031     1.7883 
   H  44    5.4979     3.1672     3.0923     1.4964     1.5278     0.7846 
   H  45    6.2863     2.9894     2.8623     1.4256     2.1653     1.5278 
   H  46    6.7733     0.6059     0.8233     2.1310     3.0749     3.4560 
   H  47    6.4652     1.4127     1.6390     2.6884     3.2418     3.7756 
   H  48    8.2586     1.4666     1.3044     2.5728     4.1001     4.1454 
   H  49    7.4873     0.6683     0.5194     1.9991     3.4084     3.5517 
   H  50    5.7850     2.1163     2.3436     3.0059     3.1006     3.7640 
   H  51    4.9587     2.5904     2.8012     3.0265     2.6771     3.4236 
   H  52    9.2426     3.1468     2.9221     3.2707     4.8863     4.5866 
   H  53    9.1619     2.8083     2.5920     3.1849     4.8215     4.6052 
   H  54    8.8698     2.2237     2.0306     2.9879     4.6019     4.5179 
   H  55    3.9551     2.8942     3.0133     2.2565     1.0878     1.8848 
   H  56    3.5712     3.4664     3.5416     2.4104     0.7967     1.4196 
   H  57    4.4062     2.9324     2.9607     1.6192     0.1546     0.6451 
   H  58    6.4233     2.4912     2.3547     1.0205     2.1454     1.6650 
   H  59    6.2989     3.3512     3.2242     1.7727     2.3275     1.6143 
   H  60    7.1736     3.6038     3.4337     2.2596     3.1540     2.4780 
   H  61    7.2496     3.9519     3.7836     2.5735     3.3510     2.6343 
   H  62    9.9742     4.1230     3.8965     4.0710     5.6331     5.2346 
   H  63    8.9021     5.1862     4.9824     4.0954     5.0532     4.3434 
   H  64    4.0130     3.8270     4.0285     3.9710     3.1170     3.9141 
   H  65    1.8397     5.0148     5.1415     4.2574     2.6909     3.2632 
   H  66    3.1408     7.0464     7.2395     6.9149     5.6134     6.3223 
   H  67    1.8397     7.4982     7.6610     6.9982     5.4840     6.0672 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.4581     0.0000 
   H  45    2.9759     0.7971     0.0000 
   H  46    2.6224     3.6041     3.5129     0.0000 
   H  47    2.5517     4.0711     4.1121     0.8294     0.0000 
   H  48    4.0307     3.9300     3.4659     1.8232     2.5979     0.0000 
   H  49    3.2575     3.4573     3.1293     1.0878     1.9060     0.7983 
   H  50    2.2245     4.2101     4.4079     1.6106     0.8637     3.4277 
   H  51    1.6983     3.9911     4.3335     2.2067     1.6106     4.0124 
   H  52    5.2075     4.0426     3.3048     3.6742     4.4994     2.0338 
   H  53    5.0441     4.1328     3.4433     3.2969     4.1108     1.5715 
   H  54    4.6708     4.1678     3.5759     2.6385     3.4250     0.8296 
   H  55    0.2791     2.5979     3.1630     2.8727     2.7530     4.3078 
   H  56    1.0129     2.2036     2.9109     3.5602     3.5581     4.7838 
   H  57    1.1573     1.3883     2.0481     3.1585     3.3553     4.1219 
   H  58    2.8183     1.0966     0.5206     3.0318     3.6676     2.9537 
   H  59    3.2011     0.8309     0.3620     3.8722     4.4611     3.8021 
   H  60    3.9640     1.7009     0.9933     4.1802     4.8666     3.7068 
   H  61    4.2034     1.8497     1.2332     4.5255     5.2033     4.0485 
   H  62    6.0543     4.6025     3.8176     4.6598     5.4863     3.0108 
   H  63    5.8741     3.5588     2.9028     5.7899     6.5498     4.8364 
   H  64    2.1559     4.6124     5.1135     3.4736     2.8622     5.2685 
   H  65    2.4083     4.0401     4.7851     4.9339     4.6472     6.4381 
   H  66    4.9181     7.1048     7.7784     6.7115     6.0790     8.4991 
   H  67    5.0419     6.8406     7.5908     7.2793     6.7811     8.9623 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.6951     0.0000 
   H  51    3.2340     0.8295     0.0000 
   H  52    2.5951     5.2607     5.6994     0.0000 
   H  53    2.2091     4.9016     5.3924     0.5225     0.0000 
   H  54    1.5716     4.2478     4.8053     1.3076     0.7982     0.0000 
   H  55    3.5325     2.3548     1.7483     5.4789     5.3204     4.9499 
   H  56    4.0532     3.2231     2.6212     5.6737     5.5931     5.3351 
   H  57    3.4469     3.2376     2.8273     4.8430     4.7944     4.6000 
   H  58    2.6096     4.0253     4.0277     2.9553     3.0364     3.1031 
   H  59    3.4862     4.7333     4.6246     3.5116     3.6903     3.8738 
   H  60    3.5753     5.2612     5.2615     2.9594     3.2390     3.5888 
   H  61    3.9269     5.5792     5.5528     3.2075     3.5181     3.9048 
   H  62    3.5834     6.2391     6.6532     0.9894     1.4482     2.2429 
   H  63    4.9745     7.0449     7.1215     3.2880     3.7621     4.4060 
   H  64    4.4823     2.0249     1.2696     6.8845     6.6067     6.0501 
   H  65    5.6602     4.0083     3.1957     7.5272     7.4086     7.0732 
   H  66    7.7080     5.2224     4.5068    10.0295     9.7896     9.2689 
   H  67    8.1652     5.9761     5.1722    10.2462    10.0832     9.6678 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 
   H  58    3.0373     2.9329     2.0566     0.0000 
   H  59    3.3685     3.0308     2.1966     0.8768     0.0000 
   H  60    4.1553     3.8851     3.0325     1.2399     0.8768     0.0000 
   H  61    4.3815     4.0530     3.2212     1.5541     1.0248     0.3518 
   H  62    6.3188     6.4292     5.5715     3.5697     3.9482     3.2329 
   H  63    6.0657     5.7621     4.9263     3.1030     2.7324     1.9107 
   H  64    2.0294     2.7210     3.2694     4.9027     5.3530     6.0918 
   H  65    2.1305     1.8974     2.7735     4.8301     4.8701     5.7400 
   H  66    4.6775     4.9033     5.7354     7.7067     7.9276     8.7670 
   H  67    4.7682     4.6971     5.5739     7.6286     7.6689     8.5415 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    3.3954     0.0000 
   H  63    1.7091     2.9537     0.0000 
   H  64    6.3458     7.8170     7.9953     0.0000 
   H  65    5.8776     8.3117     7.5802     2.4521     0.0000 
   H  66    8.9520    10.9261    10.6598     3.2380     3.2401     0.0000 
   H  67    8.6688    11.0689    10.3642     3.9665     2.8059     1.6199 

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



ATOMIC CHARGES
   F   1   -0.1658321355
   F   2   -0.1658321355
   F   3   -0.1658321355
   F   4   -0.1659018264
   F   5   -0.1659018264
   F   6   -0.1659018264
   O   7   -0.2751491091
   O   8   -0.2708449296
   N   9   -0.3081546262
   N  10   -0.2847335523
   C  11   -0.0318041722
   C  12   -0.0178836143
   C  13   -0.0339651907
   C  14   -0.0273777766
   C  15    0.0078090442
   C  16   -0.0463774193
   C  17    0.0415158981
   C  18   -0.0485909822
   C  19   -0.0487262215
   C  20   -0.0479621569
   C  21   -0.0411238900
   C  22    0.0324661220
   C  23   -0.0334203243
   C  24   -0.0586023578
   C  25   -0.0541237288
   C  26   -0.0711654708
   C  27    0.2208288084
   C  28   -0.0031914275
   C  29    0.2368520239
   C  30    0.0455954724
   C  31    0.0759578341
   C  32   -0.0282962109
   C  33    0.0565822238
   C  34   -0.0477862096
   C  35    0.4191216829
   C  36   -0.0494721900
   C  37    0.4174785087
   H  38    0.0308985648
   H  39    0.0306555624
   H  40    0.0312357976
   H  41    0.0270890742
   H  42    0.0270890742
   H  43    0.0399624199
   H  44    0.0268465781
   H  45    0.0268465781
   H  46    0.0268393732
   H  47    0.0268393732
   H  48    0.0268689112
   H  49    0.0268689112
   H  50    0.0272744307
   H  51    0.0272744307
   H  52    0.0506716460
   H  53    0.0283394713
   H  54    0.0283394713
   H  55    0.0235355277
   H  56    0.0235355277
   H  57    0.0235355277
   H  58    0.0238700708
   H  59    0.0238700708
   H  60    0.0238700708
   H  61    0.0579764510
   H  62    0.1493029010
   H  63    0.0666293901
   H  64    0.1548225914
   H  65    0.0641661741
   H  66    0.0623747013
   H  67    0.0623171553


BOND ANGLES
  22    9   29   C3  Nam   C2    119.558
  22    9   62   C3  Nam   HC    120.219
  29    9   62   C2  Nam   HC    120.223
  27   10   30   C2  Nam  Car    119.994
  27   10   64   C2  Nam   HC    120.001
  30   10   64  Car  Nam   HC    120.005
  12   11   13   C3   C3   C3    120.001
  12   11   19   C3   C3   C3    107.855
  12   11   38   C3   C3   HC    173.929
  13   11   19   C3   C3   C3    132.144
  13   11   38   C3   C3   HC     66.071
  19   11   38   C3   C3   HC     66.073
  11   12   16   C3   C3   C3    120.001
  11   12   17   C3   C3   C3    107.850
  11   12   24   C3   C3   C3    179.974
  16   12   17   C3   C3   C3    132.149
  16   12   24   C3   C3   C3     59.999
  17   12   24   C3   C3   C3     72.150
  11   13   14   C3   C3   C3    120.001
  11   13   20   C3   C3   C3    119.121
  11   13   39   C3   C3   HC     59.561
  14   13   20   C3   C3   C3    120.878
  14   13   39   C3   C3   HC    179.562
  20   13   39   C3   C3   HC     59.560
  13   14   15   C3   C3   C3    120.883
  13   14   18   C3   C3   C3    119.998
  13   14   40   C3   C3   HC     59.995
  15   14   18   C3   C3   C3    119.119
  15   14   40   C3   C3   HC    179.122
  18   14   40   C3   C3   HC     60.003
  14   15   22   C3   C3   C3    119.559
  14   15   25   C3   C3   C3     60.440
  14   15   26   C3   C3   C2    119.554
  22   15   25   C3   C3   C3    179.974
  22   15   26   C3   C3   C2    120.887
  25   15   26   C3   C3   C2     59.114
  12   16   18   C3   C3   C3    120.001
  12   16   41   C3   C3   HC     80.000
  12   16   42   C3   C3   HC    160.009
  18   16   41   C3   C3   HC    159.999
  18   16   42   C3   C3   HC     79.990
  41   16   42   HC   C3   HC     80.009
  12   17   21   C3   C3   C3    108.101
  12   17   27   C3   C3   C2    125.951
  12   17   43   C3   C3   HC     62.974
  21   17   27   C3   C3   C2    125.947
  21   17   43   C3   C3   HC    171.075
  27   17   43   C2   C3   HC     62.977
  14   18   16   C3   C3   C3    119.998
  14   18   44   C3   C3   HC    160.004
  14   18   45   C3   C3   HC     79.997
  16   18   44   C3   C3   HC     79.998
  16   18   45   C3   C3   HC    160.005
  44   18   45   HC   C3   HC     80.007
  11   19   21   C3   C3   C3    108.092
  11   19   46   C3   C3   HC     83.974
  11   19   47   C3   C3   HC    167.941
  21   19   46   C3   C3   HC    167.934
  21   19   47   C3   C3   HC     83.967
  46   19   47   HC   C3   HC     83.967
  13   20   23   C3   C3   C3    119.565
  13   20   48   C3   C3   HC    160.285
  13   20   49   C3   C3   HC     80.145
  23   20   48   C3   C3   HC     80.150
  23   20   49   C3   C3   HC    160.291
  48   20   49   HC   C3   HC     80.140
  17   21   19   C3   C3   C3    108.101
  17   21   50   C3   C3   HC    167.938
  17   21   51   C3   C3   HC     83.971
  19   21   50   C3   C3   HC     83.961
  19   21   51   C3   C3   HC    167.927
  50   21   51   HC   C3   HC     83.966
   9   22   15  Nam   C3   C3    120.881
   9   22   23  Nam   C3   C3    119.560
   9   22   52  Nam   C3   HC     59.781
  15   22   23   C3   C3   C3    119.559
  15   22   52   C3   C3   HC    179.338
  23   22   52   C3   C3   HC     59.779
  20   23   22   C3   C3   C3    119.556
  20   23   53   C3   C3   HC    160.295
  20   23   54   C3   C3   HC     80.155
  22   23   53   C3   C3   HC     80.148
  22   23   54   C3   C3   HC    160.288
  53   23   54   HC   C3   HC     80.140
  12   24   55   C3   C3   HC     90.000
  12   24   56   C3   C3   HC    179.974
  12   24   57   C3   C3   HC     90.000
  55   24   56   HC   C3   HC     90.000
  55   24   57   HC   C3   HC    179.974
  56   24   57   HC   C3   HC     90.000
  15   25   58   C3   C3   HC     89.998
  15   25   59   C3   C3   HC    179.974
  15   25   60   C3   C3   HC     90.002
  58   25   59   HC   C3   HC     90.000
  58   25   60   HC   C3   HC    179.974
  59   25   60   HC   C3   HC     90.000
  15   26   28   C3   C2   C2    119.559
  15   26   61   C3   C2   HC    120.227
  28   26   61   C2   C2   HC    120.214
   7   27   10   O2   C2  Nam    120.003
   7   27   17   O2   C2   C3    119.995
  10   27   17  Nam   C2   C3    120.001
  26   28   29   C2   C2   C2    119.552
  26   28   63   C2   C2   HC    120.230
  29   28   63   C2   C2   HC    120.218
   8   29    9   O2   C2  Nam    120.219
   8   29   28   O2   C2   C2    120.218
   9   29   28  Nam   C2   C2    119.563
  10   30   31  Nam  Car  Car    119.994
  10   30   32  Nam  Car  Car    120.007
  31   30   32  Car  Car  Car    119.999
  30   31   34  Car  Car  Car    120.001
  30   31   35  Car  Car   C3    120.003
  34   31   35  Car  Car   C3    119.995
  30   32   33  Car  Car  Car    119.999
  30   32   65  Car  Car   HC    119.995
  33   32   65  Car  Car   HC    120.006
  32   33   36  Car  Car  Car    120.001
  32   33   37  Car  Car   C3    119.995
  36   33   37  Car  Car   C3    120.003
  31   34   36  Car  Car  Car    119.999
  31   34   66  Car  Car   HC    120.006
  36   34   66  Car  Car   HC    119.995
   1   35    2    F   C3    F     90.000
   1   35    3    F   C3    F     89.996
   1   35   31    F   C3  Car    179.974
   2   35    3    F   C3    F    179.974
   2   35   31    F   C3  Car     90.004
   3   35   31    F   C3  Car     90.000
  33   36   34  Car  Car  Car    119.999
  33   36   67  Car  Car   HC    119.999
  34   36   67  Car  Car   HC    120.002
   4   37    5    F   C3    F     90.000
   4   37    6    F   C3    F     90.004
   4   37   33    F   C3  Car    179.974
   5   37    6    F   C3    F    179.974
   5   37   33    F   C3  Car     89.996
   6   37   33    F   C3  Car     90.000


TORSION ANGLES
  29    9   22   15      0.026
  29    9   22   23    179.974
  29    9   22   52    179.974
  62    9   22   15    179.974
  62    9   22   23      0.026
  62    9   22   52      0.026
  22    9   29    8    179.974
  22    9   29   28      0.026
  62    9   29    8      0.026
  62    9   29   28    179.974
  30   10   27    7      0.026
  30   10   27   17    179.974
  64   10   27    7    179.974
  64   10   27   17      0.026
  27   10   30   31    179.974
  27   10   30   32      0.026
  64   10   30   31      0.026
  64   10   30   32    179.974
  13   11   12   16      0.026
  13   11   12   17    179.974
  13   11   12   24    180.000
  19   11   12   16    179.974
  19   11   12   17      0.026
  19   11   12   24    180.000
  38   11   12   16    179.974
  38   11   12   17      0.026
  38   11   12   24    180.000
  12   11   13   14      0.026
  12   11   13   20    179.974
  12   11   13   39    179.974
  19   11   13   14    179.974
  19   11   13   20      0.026
  19   11   13   39      0.026
  38   11   13   14    179.974
  38   11   13   20      0.026
  38   11   13   39      0.026
  12   11   19   21      0.026
  12   11   19   46    179.974
  12   11   19   47    179.974
  13   11   19   21    179.974
  13   11   19   46      0.026
  13   11   19   47      0.026
  38   11   19   21    179.974
  38   11   19   46      0.026
  38   11   19   47      0.026
  11   12   16   18      0.026
  11   12   16   41    179.974
  11   12   16   42    179.974
  17   12   16   18    179.974
  17   12   16   41      0.026
  17   12   16   42      0.026
  24   12   16   18    179.974
  24   12   16   41      0.026
  24   12   16   42      0.026
  11   12   17   21      0.026
  11   12   17   27    179.974
  11   12   17   43    179.974
  16   12   17   21    179.974
  16   12   17   27      0.026
  16   12   17   43      0.026
  24   12   17   21    179.974
  24   12   17   27      0.026
  24   12   17   43      0.026
  11   12   24   55    180.000
  11   12   24   56    180.000
  11   12   24   57    180.000
  16   12   24   55    179.974
  16   12   24   56    180.000
  16   12   24   57      0.026
  17   12   24   55      0.026
  17   12   24   56    180.000
  17   12   24   57    179.974
  11   13   14   15    179.974
  11   13   14   18      0.026
  11   13   14   40      0.026
  20   13   14   15      0.026
  20   13   14   18    179.974
  20   13   14   40    179.974
  39   13   14   15    179.974
  39   13   14   18      0.026
  39   13   14   40      0.026
  11   13   20   23    179.974
  11   13   20   48      0.026
  11   13   20   49      0.026
  14   13   20   23      0.026
  14   13   20   48    179.974
  14   13   20   49    179.974
  39   13   20   23    179.974
  39   13   20   48      0.026
  39   13   20   49      0.026
  13   14   15   22      0.026
  13   14   15   25    179.974
  13   14   15   26    179.974
  18   14   15   22    179.974
  18   14   15   25      0.026
  18   14   15   26      0.026
  40   14   15   22    179.974
  40   14   15   25      0.026
  40   14   15   26      0.026
  13   14   18   16      0.026
  13   14   18   44    179.974
  13   14   18   45    179.974
  15   14   18   16    179.974
  15   14   18   44      0.026
  15   14   18   45      0.026
  40   14   18   16      0.026
  40   14   18   44    179.974
  40   14   18   45    179.974
  14   15   22    9    179.974
  14   15   22   23      0.026
  14   15   22   52      0.026
  25   15   22    9    179.974
  25   15   22   23      0.026
  25   15   22   52      0.026
  26   15   22    9      0.026
  26   15   22   23    179.974
  26   15   22   52    179.974
  14   15   25   58      0.026
  14   15   25   59      0.026
  14   15   25   60    179.974
  22   15   25   58      0.026
  22   15   25   59      0.026
  22   15   25   60    179.974
  26   15   25   58    179.974
  26   15   25   59    179.974
  26   15   25   60      0.026
  14   15   26   28    179.974
  14   15   26   61      0.026
  22   15   26   28      0.026
  22   15   26   61    179.974
  25   15   26   28    179.974
  25   15   26   61      0.026
  12   16   18   14      0.026
  12   16   18   44    179.974
  12   16   18   45    179.974
  41   16   18   14    179.974
  41   16   18   44      0.026
  41   16   18   45      0.026
  42   16   18   14    179.974
  42   16   18   44      0.026
  42   16   18   45      0.026
  12   17   21   19      0.026
  12   17   21   50    179.974
  12   17   21   51    179.974
  27   17   21   19    179.974
  27   17   21   50      0.026
  27   17   21   51      0.026
  43   17   21   19      0.026
  43   17   21   50    179.974
  43   17   21   51    179.974
  12   17   27    7      0.026
  12   17   27   10    179.974
  21   17   27    7    179.974
  21   17   27   10      0.026
  43   17   27    7      0.026
  43   17   27   10    179.974
  11   19   21   17      0.026
  11   19   21   50    179.974
  11   19   21   51    179.974
  46   19   21   17    179.974
  46   19   21   50      0.026
  46   19   21   51      0.026
  47   19   21   17    179.974
  47   19   21   50      0.026
  47   19   21   51      0.026
  13   20   23   22      0.026
  13   20   23   53    179.974
  13   20   23   54    179.974
  48   20   23   22    179.974
  48   20   23   53      0.026
  48   20   23   54      0.026
  49   20   23   22    179.974
  49   20   23   53      0.026
  49   20   23   54      0.026
   9   22   23   20    179.974
   9   22   23   53      0.026
   9   22   23   54      0.026
  15   22   23   20      0.026
  15   22   23   53    179.974
  15   22   23   54    179.974
  52   22   23   20    179.974
  52   22   23   53      0.026
  52   22   23   54      0.026
  15   26   28   29      0.026
  15   26   28   63    179.974
  61   26   28   29    179.974
  61   26   28   63      0.026
  26   28   29    8    179.974
  26   28   29    9      0.026
  63   28   29    8      0.026
  63   28   29    9    179.974
  10   30   31   34    179.974
  10   30   31   35      0.026
  32   30   31   34      0.026
  32   30   31   35    179.974
  10   30   32   33    179.974
  10   30   32   65      0.026
  31   30   32   33      0.026
  31   30   32   65    179.974
  30   31   34   36      0.026
  30   31   34   66    179.974
  35   31   34   36    179.974
  35   31   34   66      0.026
  30   31   35    1      0.026
  30   31   35    2    179.974
  30   31   35    3      0.026
  34   31   35    1    179.974
  34   31   35    2      0.026
  34   31   35    3    179.974
  30   32   33   36      0.026
  30   32   33   37    179.974
  65   32   33   36    179.974
  65   32   33   37      0.026
  32   33   36   34      0.026
  32   33   36   67    179.974
  37   33   36   34    179.974
  37   33   36   67      0.026
  32   33   37    4    179.974
  32   33   37    5    179.974
  32   33   37    6      0.026
  36   33   37    4      0.026
  36   33   37    5      0.026
  36   33   37    6    179.974
  31   34   36   33      0.026
  31   34   36   67    179.974
  66   34   36   33    179.974
  66   34   36   67      0.026


CHIRAL ATOMS
  66   34   36   67      0.026
  66   34   36   67      0.026
  66   34   36   67      0.026
  66   34   36   67      0.026
  66   34   36   67      0.026
  66   34   36   67      0.026
  66   34   36   67      0.026