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(3R,4S)-4-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]azetidin-2-one
(3R,4S)-4-(4-benzyloxyphenyl)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]azetidin-2-one ID: AN-7728
CAS:163222-32-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1ccc(N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c2ccc(OCc3ccccc3)cc2)cc1	10577302
FORMULA: C31H27F2NO3
MASS: 499.5478
EXACT MASS: 499.1959002
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2   10.8186     0.0000 
   O   3    5.0071     5.8304     0.0000 
   O   4    8.4142     4.5826     4.0813     0.0000 
   O   5    6.6568    10.4300     6.4142     5.9916     0.0000 
   N   6    4.0000     7.3299     1.8478     4.4142     4.7599     0.0000 
   C   7    5.4142     6.2450     1.8478     3.0000     4.7599     1.4142 
   C   8    4.7599     7.2448     2.4142     3.7739     4.0000     1.0000 
   C   9    6.4142     5.5677     2.4142     2.0000     5.0071     2.4142 
   C  10    4.7599     6.3435     1.0000     3.7739     5.4142     1.0000 
   C  11    5.0071     7.9726     3.4142     4.0813     3.0000     1.8478 
   C  12    6.9682     4.5826     2.3619     1.7320     5.9942     3.0402 
   C  13    3.0000     8.1582     2.4142     5.4142     5.0071     1.0000 
   C  14    7.9614     4.0000     3.3156     1.0000     6.4300     4.0089 
   C  15    4.4300     8.9229     4.0089     5.0778     2.6457     2.2128 
   C  16    5.9942     7.8473     4.0089     3.5977     2.6457     2.7103 
   C  17    2.6457     8.1835     2.3619     5.9773     5.9942     1.7320 
   C  18    2.6457     9.0537     3.3900     5.9773     4.4300     1.7320 
   C  19    8.5906     3.0000     3.7072     1.7320     7.4300     4.7418 
   C  20    5.0040     9.6795     4.9899     5.5856     1.7320     3.2110 
   C  21    6.4300     8.6980     4.9899     4.2845     1.7320     3.5721 
   C  22    5.9916     9.5766     5.4142     5.2426     1.0000     3.7739 
   C  23    1.7320     9.0994     3.3156     6.9682     6.4300     2.6457 
   C  24    1.7320     9.8893     4.1117     6.9682     5.0040     2.6457 
   C  25    1.0000     9.9102     4.0813     7.4142     5.9916     3.0000 
   C  26    9.5722     2.6458     4.7072     2.0000     7.9761     5.6845 
   C  27    8.3297     2.6457     3.3286     2.6458     7.9782     4.6980 
   C  28   10.2490     1.7320     5.2828     3.0000     8.9711     6.4597 
   C  29    9.0994     1.7320     4.1024     3.4641     8.9728     5.6112 
   C  30   10.0313     1.0000     5.0243     3.6055     9.4300     6.4276 
   C  31    7.6271    10.4787     6.9682     5.9318     1.0000     5.4395 
   C  32    8.3419    11.3964     7.9614     6.8264     1.7320     6.4033 
   C  33    8.1940    12.2038     8.4142     7.6634     2.0000     6.7443 
   C  34    9.2978    11.5713     8.5906     6.9918     2.6458     7.1369 
   C  35    9.0308    13.1152     9.4142     8.5523     3.0000     7.7395 
   C  36   10.0430    12.5288     9.5722     7.9561     3.4641     8.0839 
   C  37    9.9205    13.2675     9.9520     8.6849     3.6055     8.3565 
   H  38    5.6805     6.4968     2.4678     2.8215     4.2408     1.7480 
   H  39    4.2408     7.8248     2.7127     4.3829     3.8060     0.9539 
   H  40    6.3361     6.1176     2.8160     2.1943     4.3977     2.3861 
   H  41    7.0000     5.3984     2.9877     1.4332     5.0446     3.0043 
   H  42    7.1755     4.0630     2.3262     2.0295     6.6028     3.3634 
   H  43    6.4227     4.8384     1.7420     2.3451     6.0090     2.5688 
   H  44    7.6113     4.6200     3.2081     0.8743     5.8100     3.6192 
   H  45    3.8101     9.0813     3.8676     5.4508     3.1407     2.0207 
   H  46    6.3978     7.2972     3.8676     2.9846     3.1408     2.8375 
   H  47    3.1407     7.6836     1.9213     5.7771     6.3977     1.8396 
   H  48    3.1408     9.1290     3.6430     5.7772     3.8100     1.8397 
   H  49    4.8257    10.2601     5.4093     6.2034     1.8396     3.5853 
   H  50    7.0501     8.7206     5.4093     4.2046     1.8397     4.1015 
   H  51    9.0342     4.4186     4.6517     0.6200     6.3938     5.0342 
   H  52    1.8396     9.2022     3.5302     7.3592     7.0500     3.1407 
   H  53    1.8397    10.4394     4.6950     7.3592     4.8257     3.1408 
   H  54    9.7974     3.1408     5.0432     1.7732     7.7464     5.8476 
   H  55    7.7431     3.1407     2.7362     2.8292     7.7498     4.1955 
   H  56   10.8499     1.8396     5.8948     3.3533     9.3446     7.0318 
   H  57    9.0380     1.8397     4.0991     4.0130     9.3473     5.7317 
   H  58    8.1538    10.3412     7.1755     5.7639     1.5968     5.7459 
   H  59    7.4064     9.8607     6.4227     5.3196     1.0813     4.9571 
   H  60    7.6363    12.1683     8.1220     7.6769     1.7732     6.3994 
   H  61    9.4651    11.1223     8.4158     6.5568     2.8292     7.0555 
   H  62    9.0368    13.6179     9.7390     9.0711     3.3533     8.0189 
   H  63   10.6273    12.6920     9.9854     8.1451     4.0130     8.5517 
   H  64   10.4392    13.8549    10.5697     9.2731     4.2100     8.9662 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.8478     0.0000 
   C  10    1.0000     1.4142     1.8478     0.0000 
   C  11    1.8478     1.0000     2.4142     2.4142     0.0000 
   C  12    1.7320     2.7103     1.0000     2.2128     3.3900     0.0000 
   C  13    2.4142     1.8478     3.4142     1.8478     2.4142     4.0089 
   C  14    2.6457     3.5721     1.7320     3.2110     4.1117     1.0000 
   C  15    2.7103     1.7320     3.3900     3.0402     1.0000     4.3460 
   C  16    2.2128     1.7320     2.3619     3.0402     1.0000     3.3530 
   C  17    3.0402     2.7103     4.0089     2.2128     3.3900     4.4142 
   C  18    3.0402     2.2128     4.0089     2.7103     2.3619     4.7418 
   C  19    3.4641     4.4375     2.6457     3.8462     5.0567     1.7320 
   C  20    3.5721     2.6457     4.1117     4.0089     1.7320     5.1024 
   C  21    3.2110     2.6457     3.3156     4.0089     1.7320     4.2882 
   C  22    3.7739     3.0000     4.0813     4.4142     2.0000     5.0778 
   C  23    4.0089     3.5721     4.9899     3.2110     4.1117     5.4142 
   C  24    4.0089     3.2110     4.9899     3.5721     3.3156     5.6845 
   C  25    4.4142     3.7739     5.4142     3.7739     4.0813     5.9773 
   C  26    4.3589     5.3015     3.4641     4.8174     5.8296     2.6457 
   C  27    3.6056     4.6054     3.0000     3.7231     5.3684     2.0000 
   C  28    5.1962     6.1675     4.3589     5.5398     6.7564     3.4641 
   C  29    4.5826     5.5805     4.0000     4.6199     6.3627     3.0000 
   C  30    5.2915     6.2893     4.5826     5.4551     6.9927     3.6056 
   C  31    5.2095     4.5826     5.2746     5.9773     3.6055     6.2194 
   C  32    6.2091     5.5678     6.2638     6.9682     4.5826     7.1991 
   C  33    6.7443     6.0000     6.9209     7.4142     5.0000     7.8882 
   C  34    6.7850     6.2450     6.7071     7.6138     5.2915     7.5880 
   C  35    7.7395     7.0000     7.8939     8.4142     6.0000     8.8526 
   C  36    7.7750     7.2111     7.7071     8.5906     6.2450     8.5862 
   C  37    8.2086     7.5498     8.2501     8.9562     6.5574     9.1717 
   H  38    0.6200     0.9539     0.9538     1.5906     1.4760     1.9143 
   H  39    1.5906     0.6200     2.4678     1.7480     0.9538     3.3174 
   H  40    1.0813     1.6024     0.6200     2.0724     1.9393     1.5967 
   H  41    1.5967     2.3426     0.6200     2.4673     2.7345     1.0813 
   H  42    2.1829     3.1823     1.5968     2.4394     3.9363     0.6200 
   H  43    1.4156     2.4137     1.0813     1.6663     3.2243     0.6200 
   H  44    2.2146     3.0768     1.2347     2.9217     3.5411     0.8743 
   H  45    2.8374     1.8396     3.6430     2.9580     1.4157     4.5461 
   H  46    2.0207     1.8397     1.9213     2.9581     1.4158     2.8777 
   H  47    2.9580     2.8374     3.8676     2.0207     3.6430     4.1392 
   H  48    2.9581     2.0207     3.8676     2.8375     1.9213     4.6897 
   H  49    4.1015     3.1407     4.6949     4.4511     2.2900     5.6784 
   H  50    3.5853     3.1408     3.5302     4.4511     2.2901     4.4562 
   H  51    3.6200     4.3845     2.6200     4.3845     4.6517     2.2901 
   H  52    4.4511     4.1015     5.4093     3.5853     4.6949     5.7493 
   H  53    4.4511     3.5853     5.4093     4.1015     3.5302     6.1575 
   H  54    4.4726     5.3656     3.5191     5.0408     5.7960     2.8292 
   H  55    3.2069     4.1973     2.7431     3.2045     5.0227     1.7733 
   H  56    5.7415     6.6992     4.8708     6.1263     7.2450     4.0131 
   H  57    4.8212     5.8057     4.3433     4.7318     6.6425     3.3533 
   H  58    5.3702     4.8385     5.3198     6.2003     3.8982     6.2238 
   H  59    4.6394     4.0630     4.6671     5.4395     3.1102     5.6054 
   H  60    6.5169     5.7153     6.7793     7.1245     4.7206     7.7642 
   H  61    6.5850     6.1257     6.4217     7.4577     5.2100     7.2634 
   H  62    8.1130     7.3297     8.3252     8.7407     6.3328     9.2973 
   H  63    8.1678     7.6540     8.0368     9.0144     6.7056     8.8833 
   H  64    8.8285     8.1660     8.8671     9.5734     7.1725     9.7854 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.9899     0.0000 
   C  15    2.3619     5.1024     0.0000 
   C  16    3.3900     3.8632     1.7320     0.0000 
   C  17    1.0000     5.4142     3.3530     4.3460     0.0000 
   C  18    1.0000     5.6845     1.8966     3.3530     1.7320     0.0000 
   C  19    5.6845     1.0000     6.0357     4.8568     5.9773     6.4597 
   C  20    3.3156     5.7602     1.0000     2.0000     4.2882     2.6980 
   C  21    4.1117     4.6980     2.0000     1.0000     5.1024     3.8632 
   C  22    4.0813     5.5856     1.7320     1.7320     5.0778     3.5977 
   C  23    1.7320     6.4142     3.8632     5.1024     1.0000     2.0000 
   C  24    1.7320     6.6439     2.6980     4.2882     2.0000     1.0000 
   C  25    2.0000     6.9682     3.5977     5.0778     1.7320     1.7320 
   C  26    6.6439     1.7320     6.8247     5.5019     6.9682     7.3862 
   C  27    5.5587     1.7321     6.2992     5.3452     5.6845     6.4276 
   C  28    7.3862     2.6458     7.7442     6.4757     7.6138     8.1835 
   C  29    6.4276     2.6458     7.2853     6.3431     6.4597     7.3299 
   C  30    7.2899     3.0000     7.9512     6.8496     7.3862     8.1582 
   C  31    5.8082     6.5087     3.4641     3.0000     6.8064     5.3187 
   C  32    6.7193     7.4505     4.3589     4.0000     7.7119     6.1621 
   C  33    6.9209     8.2242     4.5826     4.5826     7.8882     6.2442 
   C  34    7.5375     7.7154     5.1962     4.5826     8.5363     7.0453 
   C  35    7.8939     9.1533     5.5678     5.5678     8.8526     7.1883 
   C  36    8.4396     8.6991     6.0828     5.5678     9.4348     7.8942 
   C  37    8.6010     9.3703     6.2450     6.0000     9.5794     7.9584 
   H  38    2.7127     2.6814     2.4390     1.6362     3.4644     3.1651 
   H  39    1.4760     4.1911     1.2963     1.9143     2.4390     1.6362 
   H  40    3.3625     2.1828     2.9373     1.7569     4.0830     3.8152 
   H  41    4.0024     1.4156     3.7334     2.4509     4.6242     4.5441 
   H  42    4.2844     1.0812     4.8669     3.9584     4.5629     5.0927 
   H  43    3.5017     1.5967     4.1225     3.3716     3.8375     4.2966 
   H  44    4.6159     0.6200     4.5380     3.2493     5.1324     5.2422 
   H  45    1.9213     5.3746     0.6200     2.2900     2.8778     1.3076 
   H  46    3.6430     3.2999     2.2901     0.6201     4.5462     3.7545 
   H  47    1.4157     5.1324     3.7544     4.5461     0.6200     2.2900 
   H  48    1.4158     5.5858     1.3076     2.8777     2.2901     0.6201 
   H  49    3.5302     6.3611     1.4158     2.6199     4.4563     2.7704 
   H  50    4.6950     4.7399     2.6200     1.4158     5.6784     4.4790 
   H  51    6.0342     1.4158     5.6427     4.1049     6.5913     6.5913 
   H  52    2.2900     6.7456     4.4789     5.6784     1.4158     2.6199 
   H  53    2.2901     7.0967     2.7704     4.4562     2.6200     1.4158 
   H  54    6.8296     1.8397     6.7960     5.3672     7.2317     7.5125 
   H  55    5.0190     1.8397     5.9172     5.1041     5.0975     5.9148 
   H  56    7.9696     3.1408     8.2394     6.9067     8.2188     8.7492 
   H  57    6.4854     3.1408     7.5309     6.7043     6.4215     7.4226 
   H  58    6.1954     6.4185     3.8917     3.1671     7.1953     5.7759 
   H  59    5.3985     5.8888     3.1022     2.4267     6.3983     4.9919 
   H  60    6.5032     8.1713     4.2029     4.4186     7.4527     5.7778 
   H  61    7.5321     7.3234     5.2330     4.4187     8.5316     7.1154 
   H  62    8.1021     9.6399     5.8193     5.9770     9.0388     7.3436 
   H  63    8.9489     8.9325     6.6018     5.9770     9.9471     8.4365 
   H  64    9.1945     9.9718     6.8428     6.6200    10.1686     8.5336 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.7311     0.0000 
   C  21    5.6979     1.7320     0.0000 
   C  22    6.5823     1.0000     1.0000     0.0000 
   C  23    6.9682     4.6980     5.7602     5.5856     0.0000 
   C  24    7.3862     3.3108     4.6980     4.2845     1.7320     0.0000 
   C  25    7.6138     4.2845     5.5856     5.2426     1.0000     1.0000 
   C  26    1.0000     7.4468     6.2569     7.1931     7.9614     8.3297 
   C  27    1.0001     7.0916     6.2595     7.0740     6.6440     7.2899 
   C  28    1.7321     8.4014     7.2488     8.1774     8.5906     9.0994 
   C  29    1.7321     8.0881     7.2510     8.0727     7.3862     8.1582 
   C  30    2.0000     8.6928     7.6980     8.5780     8.3297     9.0213 
   C  31    7.4982     2.6457     2.0000     1.7320     7.3125     5.9528 
   C  32    8.4322     3.4641     3.0000     2.6457     8.1620     6.7170 
   C  33    9.2174     3.6055     3.6055     3.0000     8.2242     6.6636 
   C  34    8.6671     4.3589     3.6056     3.4641     9.0414     7.6495 
   C  35   10.1410     4.5826     4.5826     4.0000     9.1533     7.5555 
   C  36    9.6435     5.1962     4.5826     4.3589     9.8941     8.4378 
   C  37   10.3372     5.2915     5.0000     4.5826     9.9454     8.3953 
   H  38    3.5979     3.1964     2.6355     3.2735     4.3938     4.1618 
   H  39    5.0478     2.2816     2.6814     2.8215     3.1964     2.6355 
   H  40    3.1512     3.5806     2.6981     3.4852     5.0283     4.8134 
   H  41    2.4059     4.3507     3.3162     4.1782     5.6015     5.5356 
   H  42    1.4155     5.6617     4.9027     5.6771     5.5556     5.9983 
   H  43    2.1828     4.9564     4.3518     5.0534     4.8363     5.2081 
   H  44    1.6199     5.1639     4.0780     4.9683     6.1278     6.2201 
   H  45    6.2676     1.4158     2.6199     2.2900     3.3000     2.0781 
   H  46    4.2987     2.6200     1.4158     2.2901     5.3747     4.7240 
   H  47    5.6139     4.7239     5.3746     5.4508     1.4158     2.6199 
   H  48    6.4215     2.0780     3.2999     2.9846     2.6200     1.4158 
   H  49    7.3257     0.6200     2.2900     1.4157     4.7399     3.2068 
   H  50    5.7325     2.2901     0.6201     1.4158     6.3612     5.3180 
   H  51    1.8396     6.1036     4.7185     5.6979     7.5838     7.5838 
   H  52    7.2317     5.3179     6.3611     6.2034     0.6200     2.2900 
   H  53    7.8751     3.2067     4.7399     4.2046     2.2901     0.6201 
   H  54    1.4158     7.3478     6.0507     7.0145     8.2308     8.4785 
   H  55    1.4158     6.7546     6.0550     6.8153     6.0476     6.7508 
   H  56    2.2901     8.8599     7.6363     8.5855     9.1987     9.6756 
   H  57    2.2901     8.3744     7.6396     8.4235     7.3105     8.2038 
   H  58    7.3914     3.1512     2.1944     2.1829     7.7550     6.4598 
   H  59    6.8787     2.4059     1.4332     1.4156     6.9648     5.6999 
   H  60    9.1703     3.2069     3.4849     2.7431     7.7384     6.1419 
   H  61    8.2553     4.4726     3.4849     3.5192     9.0962     7.7834 
   H  62   10.6328     4.8212     5.0104     4.3433     9.2757     7.6334 
   H  63    9.8546     5.7415     5.0104     4.8708    10.4354     9.0070 
   H  64   10.9346     5.8808     5.6200     5.1927    10.5141     8.9426 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.5906     0.0000 
   C  27    7.3862     1.7321     0.0000 
   C  28    9.2851     1.0001     2.0000     0.0000 
   C  29    8.1835     2.0000     1.0000     1.7320     0.0000 
   C  30    9.0994     1.7321     1.7320     1.0000     1.0000     0.0000 
   C  31    6.9302     7.9313     8.1487     8.9312     9.1248     9.4839 
   C  32    7.7098     8.8195     9.1111     9.8172    10.0799    10.4061 
   C  33    7.6634     9.6631     9.8424    10.6631    10.8257    11.2076 
   C  34    8.6354     8.9481     9.4214     9.9329    10.3612    10.5974 
   C  35    8.5523    10.5477    10.7927    11.5460    11.7702    12.1224 
   C  36    9.4331     9.8968    10.4102    10.8753    11.3444    11.5606 
   C  37    9.3952    10.6555    11.0559    11.6446    12.0120    12.2870 
   H  38    4.6866     4.4125     3.8954     5.3127     4.8917     5.5186 
   H  39    3.2735     5.9195     5.1804     6.7791     6.1443     6.8784 
   H  40    5.3416     3.8917     3.5889     4.8281     4.5875     5.1245 
   H  41    6.0005     3.1022     2.9562     4.0507     3.9400     4.3998 
   H  42    6.2003     2.4059     1.4332     3.1021     2.4267     3.1102 
   H  43    5.4395     3.1512     2.1943     3.8917     3.1671     3.8981 
   H  44    6.6124     2.2900     2.2901     3.2380     3.2380     3.6200 
   H  45    2.9847     7.1065     6.4389     7.9937     7.4064     8.1286 
   H  46    5.4509     4.9079     4.8437     5.8888     5.8354     6.2976 
   H  47    2.2900     6.6124     5.2423     7.2040     5.9712     6.9184 
   H  48    2.2901     7.3105     6.4855     8.1534     7.4226     8.2039 
   H  49    4.2047     8.0551     7.6582     9.0049     8.6515     9.2774 
   H  50    6.2035     6.2024     6.3758     7.2019     7.3516     7.7236 
   H  51    8.0342     1.7732     2.8292     2.7431     3.5191     3.4849 
   H  52    1.4157     8.2308     6.8296     8.8057     7.5125     8.4786 
   H  53    1.4158     8.8015     7.8246     9.5979     8.7108     9.5565 
   H  54    8.8057     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  55    6.8093     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  56    9.8819     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  57    8.1534     2.6200     1.4157     2.2900     0.6200     1.4158 
   H  58    7.4241     7.7520     8.0999     8.7482     9.0578     9.3544 
   H  59    6.6546     7.3195     7.5298     8.3195     8.5051     8.8654 
   H  60    7.1395     9.6738     9.7433    10.6727    10.7357    11.1688 
   H  61    8.7542     8.4868     9.0440     9.4629     9.9655    10.1581 
   H  62    8.6211    11.0700    11.2561    12.0696    12.2405    12.6221 
   H  63    9.9994    10.0493    10.6566    11.0143    11.5709    11.7372 
   H  64    9.9414    11.2360    11.6626    12.2221    12.6153    12.8774 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    1.7320     1.0000     0.0000 
   C  34    1.7321     1.0001     1.7321     0.0000 
   C  35    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  36    2.6458     1.7321     2.0000     1.0000     1.7321     0.0000 
   C  37    3.0000     2.0000     1.7320     1.7321     1.0000     1.0001 
   H  38    4.6350     5.6348     6.2066     6.1847     7.1965     7.1777 
   H  39    4.4990     5.4558     5.7911     6.2066     6.7869     7.1447 
   H  40    4.6547     5.6444     6.3028     6.0979     7.2745     7.0977 
   H  41    5.1939     6.1617     6.8868     6.5189     7.8369     7.5157 
   H  42    6.8389     7.8191     8.5048     8.2044     9.4709     9.2022 
   H  43    6.3308     7.3246     7.9529     7.7859     8.9341     8.7859 
   H  44    5.8970     6.8445     7.6093     7.1320     8.5425     8.1202 
   H  45    4.0130     4.8707     5.0104     5.7415     5.9770     6.6018 
   H  46    3.3533     4.3433     5.0104     4.8212     5.9770     5.8193 
   H  47    7.1643     8.0961     8.3289     8.8850     9.3054     9.8063 
   H  48    4.7017     5.5420     5.6332     6.4269     6.5834     7.2741 
   H  49    2.8291     3.5191     3.4849     4.4726     4.4186     5.2330 
   H  50    1.7733     2.7431     3.4849     3.2069     4.4187     4.2029 
   H  51    6.2524     7.1068     7.9818     7.1916     8.8387     8.1322 
   H  52    7.9312     8.7820     8.8398     9.6605     9.7654    10.5141 
   H  53    5.8037     6.5031     6.3642     7.4624     7.2188     8.2034 
   H  54    7.6302     8.4867     9.3603     8.5578    10.2186     9.4890 
   H  55    7.9927     8.9718     9.6581     9.3444    10.6250    10.3406 
   H  56    9.2484    10.1066    10.9792    10.1664    11.8386    11.0890 
   H  57    9.5496    10.5172    11.2340    10.8368    12.1910    11.8259 
   H  58    0.6200     1.0812     2.0295     1.4155     2.8113     2.4059 
   H  59    0.6200     1.5967     2.3451     2.1829     3.2657     3.1512 
   H  60    1.8396     1.4157     0.6200     2.2901     1.4158     2.6200 
   H  61    1.8397     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  62    3.1407     2.2900     1.4158     2.6200     0.6200     2.2901 
   H  63    3.1408     2.2901     2.6200     1.4158     2.2901     0.6200 
   H  64    3.6200     2.6200     2.2901     2.2901     1.4158     1.4158 

              C  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   H  38    7.6347     0.0000 
   H  39    7.4038     1.5620     0.0000 
   H  40    7.6318     0.6562     2.1978     0.0000 
   H  41    8.1208     1.3928     2.9547     0.7970     0.0000 
   H  42    9.7915     2.4654     3.7682     2.2064     1.6889     0.0000 
   H  43    9.3161     1.7855     2.9864     1.6889     1.4516     0.7971 
   H  44    8.7745     2.1509     3.6962     1.6021     0.8135     1.2868 
   H  45    6.7055     2.6951     1.2636     3.2664     4.0589     5.0203 
   H  46    6.3328     1.4015     2.1935     1.3014     1.9041     3.4947 
   H  47    9.9993     3.4609     2.6951     4.0349     4.4875     4.2125 
   H  48    7.3437     2.9603     1.4015     3.5853     4.3529     5.1022 
   H  49    5.2100     3.7655     2.7033     4.1788     4.9556     6.2256 
   H  50    4.7206     2.9798     3.2439     2.9131     3.4219     5.0763 
   H  51    8.9071     3.4309     4.9901     2.7951     2.0484     2.4959 
   H  52   10.5624     4.8794     3.7655     5.4985     6.0272     5.8324 
   H  53    8.0937     4.5381     2.9798     5.1776     5.9277     6.5041 
   H  54   10.2778     4.4399     5.9854     3.8653     3.0690     2.7169 
   H  55   10.9414     3.5711     4.7470     3.3572     2.8259     1.1541 
   H  56   11.8897     5.8220     7.3149     5.3074     4.5178     3.6870 
   H  57   12.4677     5.1899     6.3417     4.9496     4.3562     2.7466 
   H  58    2.9561     4.7718     4.8271     4.7058     5.1671     6.8429 
   H  59    3.5889     4.0539     4.0334     4.0476     4.5757     6.2252 
   H  60    2.2900     6.0097     5.4528     6.1683     6.8003     8.3742 
   H  61    2.2901     5.9730     6.1488     5.8251     6.1850     7.8738 
   H  62    1.4157     7.5902     7.0728     7.7085     8.3011     9.9127 
   H  63    1.4158     7.5612     7.6223     7.4367     7.8050     9.4938 
   H  64    0.6200     8.2547     8.0129     8.2492     8.7318    10.4051 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.4767     0.0000 
   H  45    4.2446     4.8421     0.0000 
   H  46    2.9834     2.6811     2.8059     0.0000 
   H  47    3.5365     4.9130     3.3368     4.6670     0.0000 
   H  48    4.3078     5.0975     0.6988     3.3369     2.8059     0.0000 
   H  49    5.5028     5.7692     1.6200     3.2400     4.9448     2.1711 
   H  50    4.6005     4.1262     3.2400     1.6200     5.9243     3.9192 
   H  51    2.9097     1.4674     6.0359     3.4856     6.3803     6.3804 
   H  52    5.1518     6.5035     3.9192     5.9243     1.6200     3.2400 
   H  53    5.7089     6.6440     2.1712     4.9448     3.2400     1.6200 
   H  54    3.3946     2.2901     7.1259     4.7564     6.9173     7.3862 
   H  55    1.7992     2.2901     6.0106     4.6485     4.6407     6.0097 
   H  56    4.4690     3.7058     8.5135     6.3071     7.8161     8.6990 
   H  57    3.4184     3.7058     7.6044     6.2261     5.8973     7.5652 
   H  58    6.3946     5.8199     4.4690     3.4185     7.5173     5.1657 
   H  59    5.7287     5.2770     3.6870     2.7467     6.7217     4.3852 
   H  60    7.7814     7.5521     4.5826     4.9003     7.9177     5.1760 
   H  61    7.5029     6.7555     5.8080     4.5826     8.8429     6.5036 
   H  62    9.3485     9.0250     6.1810     6.4201     9.5177     6.7525 
   H  63    9.1180     8.3698     7.1370     6.1810    10.3001     7.8168 
   H  64    9.9342     9.3788     7.2920     6.9508    10.5966     7.9216 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    6.7233     4.5739     0.0000 
   H  52    5.3550     6.9580     7.9687     0.0000 
   H  53    2.9899     5.3551     7.9687     2.8059     0.0000 
   H  54    7.9637     5.9386     1.3800     8.5367     8.9209     0.0000 
   H  55    7.3018     6.2288     3.1269     6.2201     7.2986     2.8059 
   H  56    9.4693     7.5477     3.0000     9.4203    10.1648     1.6200 
   H  57    8.9197     7.7781     4.1077     7.3862     8.7755     3.2400 
   H  58    3.3946     1.7992     6.0310     8.3705     6.3434     7.4104 
   H  59    2.7169     1.1541     5.6517     7.5793     5.6119     7.0273 
   H  60    3.0074     3.4724     8.0363     8.3499     5.8157     9.4068 
   H  61    4.6666     3.0074     6.7200     9.7118     7.6433     8.0743 
   H  62    4.5826     4.9003     9.3772     9.8802     7.2545    10.7569 
   H  63    5.8080     4.5826     8.2771    11.0551     8.7878     9.6134 
   H  64    5.7744     5.3371     9.4814    11.1294     8.6214    10.8479 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.2400     0.0000 
   H  57    1.6199     2.8059     0.0000 
   H  58    7.9904     9.0300     9.5117     0.0000 
   H  59    7.3786     8.6440     8.9318     0.7971     0.0000 
   H  60    9.5222    11.0188    11.1174     2.2859     2.3980     0.0000 
   H  61    9.0008     9.6733    10.4591     1.3414     2.1355     2.8059 
   H  62   11.0653    12.3767    12.6456     3.3700     3.7574     1.6200 
   H  63   10.6200    11.1956    12.0709     2.8161     3.5955     3.2400 
   H  64   11.5541    12.4558    13.0754     3.5650     4.2079     2.8059 

              H  61      H  62      H  63      H  64
              --------------------------------------------
   H  61    0.0000 
   H  62    3.2400     0.0000 
   H  63    1.6200     2.8059     0.0000 
   H  64    2.8059     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   F   1   -0.2054868781
   F   2   -0.2054881827
   O   3   -0.2748532107
   O   4   -0.3871818657
   O   5   -0.4873779924
   N   6   -0.2629934274
   C   7    0.0591763031
   C   8    0.0670603330
   C   9   -0.0372015299
   C  10    0.2255368739
   C  11   -0.0257014569
   C  12   -0.0219230720
   C  13    0.0371269725
   C  14    0.0801975395
   C  15   -0.0533146621
   C  16   -0.0533146621
   C  17   -0.0375391674
   C  18   -0.0375391674
   C  19   -0.0189820425
   C  20   -0.0196082920
   C  21   -0.0196082920
   C  22    0.1210054199
   C  23   -0.0246944078
   C  24   -0.0246944078
   C  25    0.1235175093
   C  26   -0.0534155628
   C  27   -0.0534155628
   C  28   -0.0261134312
   C  29   -0.0261134312
   C  30    0.1234218472
   C  31    0.1146315767
   C  32   -0.0104012938
   C  33   -0.0553591386
   C  34   -0.0553591386
   C  35   -0.0613951828
   C  36   -0.0613951828
   C  37   -0.0617390150
   H  38    0.0416055665
   H  39    0.0561493466
   H  40    0.0274075797
   H  41    0.0274075797
   H  42    0.0293569665
   H  43    0.0293569665
   H  44    0.0643371397
   H  45    0.0622011991
   H  46    0.0622011991
   H  47    0.0636977058
   H  48    0.0636977058
   H  49    0.0654096304
   H  50    0.0654096304
   H  51    0.2102307330
   H  52    0.0646686267
   H  53    0.0646686267
   H  54    0.0621961772
   H  55    0.0621961772
   H  56    0.0646202311
   H  57    0.0646202311
   H  58    0.0747652737
   H  59    0.0747652737
   H  60    0.0621358976
   H  61    0.0621358976
   H  62    0.0617677771
   H  63    0.0617677771
   H  64    0.0617583660


BOND ANGLES
  14    4   51   C3   O3   HO    120.001
  22    5   31  Car   O3   C3    120.001
   8    6   10   C3  Nam   C2     90.000
   8    6   13   C3  Nam  Car    135.000
  10    6   13   C2  Nam  Car    135.000
   8    7    9   C3   C3   C3    135.000
   8    7   10   C3   C3   C2     90.000
   8    7   38   C3   C3   HC     67.503
   9    7   10   C3   C3   C2    135.000
   9    7   38   C3   C3   HC     67.497
  10    7   38   C2   C3   HC    157.503
   6    8    7  Nam   C3   C3     90.000
   6    8   11  Nam   C3  Car    135.000
   6    8   39  Nam   C3   HC     67.503
   7    8   11   C3   C3  Car    135.000
   7    8   39   C3   C3   HC    157.503
  11    8   39  Car   C3   HC     67.497
   7    9   12   C3   C3   C3    120.001
   7    9   40   C3   C3   HC     80.006
   7    9   41   C3   C3   HC    159.996
  12    9   40   C3   C3   HC    159.993
  12    9   41   C3   C3   HC     80.004
  40    9   41   HC   C3   HC     79.990
   3   10    6   O2   C2  Nam    135.000
   3   10    7   O2   C2   C3    135.000
   6   10    7  Nam   C2   C3     90.000
   8   11   15   C3  Car  Car    120.001
   8   11   16   C3  Car  Car    120.001
  15   11   16  Car  Car  Car    119.999
   9   12   14   C3   C3   C3    120.001
   9   12   42   C3   C3   HC    160.002
   9   12   43   C3   C3   HC     80.004
  14   12   42   C3   C3   HC     79.997
  14   12   43   C3   C3   HC    159.996
  42   12   43   HC   C3   HC     79.999
   6   13   17  Nam  Car  Car    120.001
   6   13   18  Nam  Car  Car    120.001
  17   13   18  Car  Car  Car    119.999
   4   14   12   O3   C3   C3    120.001
   4   14   19   O3   C3  Car    119.999
   4   14   44   O3   C3   HC     60.002
  12   14   19   C3   C3  Car    120.001
  12   14   44   C3   C3   HC     59.998
  19   14   44  Car   C3   HC    179.974
  11   15   20  Car  Car  Car    120.001
  11   15   45  Car  Car   HC    119.998
  20   15   45  Car  Car   HC    120.002
  11   16   21  Car  Car  Car    120.001
  11   16   46  Car  Car   HC    120.002
  21   16   46  Car  Car   HC    119.997
  13   17   23  Car  Car  Car    120.001
  13   17   47  Car  Car   HC    119.998
  23   17   47  Car  Car   HC    120.002
  13   18   24  Car  Car  Car    120.001
  13   18   48  Car  Car   HC    120.002
  24   18   48  Car  Car   HC    119.997
  14   19   26   C3  Car  Car    120.001
  14   19   27   C3  Car  Car    120.001
  26   19   27  Car  Car  Car    119.998
  15   20   22  Car  Car  Car    120.001
  15   20   49  Car  Car   HC    120.002
  22   20   49  Car  Car   HC    119.998
  16   21   22  Car  Car  Car    120.001
  16   21   50  Car  Car   HC    119.997
  22   21   50  Car  Car   HC    120.002
   5   22   20   O3  Car  Car    120.001
   5   22   21   O3  Car  Car    120.001
  20   22   21  Car  Car  Car    119.999
  17   23   25  Car  Car  Car    120.001
  17   23   52  Car  Car   HC    120.002
  25   23   52  Car  Car   HC    119.998
  18   24   25  Car  Car  Car    120.001
  18   24   53  Car  Car   HC    119.997
  25   24   53  Car  Car   HC    120.002
   1   25   23    F  Car  Car    120.001
   1   25   24    F  Car  Car    120.001
  23   25   24  Car  Car  Car    119.999
  19   26   28  Car  Car  Car    119.998
  19   26   54  Car  Car   HC    120.002
  28   26   54  Car  Car   HC    120.000
  19   27   29  Car  Car  Car    120.001
  19   27   55  Car  Car   HC    119.998
  29   27   55  Car  Car   HC    120.001
  26   28   30  Car  Car  Car    120.001
  26   28   56  Car  Car   HC    119.998
  30   28   56  Car  Car   HC    120.001
  27   29   30  Car  Car  Car    120.001
  27   29   57  Car  Car   HC    119.998
  30   29   57  Car  Car   HC    120.002
   2   30   28    F  Car  Car    119.999
   2   30   29    F  Car  Car    120.001
  28   30   29  Car  Car  Car    120.001
   5   31   32   O3   C3  Car    120.001
   5   31   58   O3   C3   HC    160.002
   5   31   59   O3   C3   HC     80.004
  32   31   58  Car   C3   HC     79.997
  32   31   59  Car   C3   HC    159.996
  58   31   59   HC   C3   HC     79.999
  31   32   33   C3  Car  Car    120.001
  31   32   34   C3  Car  Car    119.998
  33   32   34  Car  Car  Car    120.001
  32   33   35  Car  Car  Car    120.001
  32   33   60  Car  Car   HC    119.998
  35   33   60  Car  Car   HC    120.002
  32   34   36  Car  Car  Car    119.998
  32   34   61  Car  Car   HC    120.000
  36   34   61  Car  Car   HC    120.002
  33   35   37  Car  Car  Car    120.001
  33   35   62  Car  Car   HC    120.002
  37   35   62  Car  Car   HC    119.998
  34   36   37  Car  Car  Car    119.998
  34   36   63  Car  Car   HC    120.002
  37   36   63  Car  Car   HC    120.000
  35   37   36  Car  Car  Car    120.001
  35   37   64  Car  Car   HC    120.001
  36   37   64  Car  Car   HC    119.998


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


CHIRAL ATOMS
  63   36   37   64      0.026
  63   36   37   64      0.026
  63   36   37   64      0.026