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Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy- 16,17-[(1-methylethylidene)bis(oxy)]-, (11,16?)-
Pregn-4-ene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy- 16,17-[(1-methylethylidene)bis(oxy)]-, (11,16?)- ID: API-16568
CAS:3093-35-4
Supplier:APIchem

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SMILES:ClCC(=O)[C@]12OC(O[C@@H]2C[C@@H]2C1(CC(O)[C@@]1(F)C2CCC2=CC(=O)CCC12C)C)(C)C	ChemMol.com
FORMULA: C24H32ClFO5
MASS: 454.9593
EXACT MASS: 454.1922300
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    5.0095     0.0000 
   O   3    1.7789     4.1269     0.0000 
   O   4    3.2090     4.8441     1.6000     0.0000 
   O   5    4.7815     0.7671     4.1716     5.1143     0.0000 
   O   6    2.0000     3.0126     1.7109     3.1718     2.8007     0.0000 
   O   7    9.1318     4.1295     8.0738     8.3660     4.5201     7.1399 
   C   8    3.2708     2.3862     1.8856     2.4767     2.6456     1.7083 
   C   9    4.1785     2.4952     2.6000     2.5977     2.9999     2.7078 
   C  10    5.0023     1.9695     3.5372     3.5821     2.6456     3.3040 
   C  11    2.6457     3.3644     0.9882     1.6022     3.5496     1.7320 
   C  12    5.0817     0.9999     3.8806     4.2780     1.7320     3.1760 
   C  13    4.2289     3.4894     2.4767     1.8855     3.9773     3.1787 
   C  14    3.3811     3.9136     1.6022     0.9882     4.2472     2.7262 
   C  15    3.3911     1.6778     2.4704     3.4065     1.7320     1.4454 
   C  16    4.3660     0.6840     3.4430     4.2056     1.0000     2.3819 
   C  17    6.0674     1.3006     4.9205     5.2773     2.0072     4.1158 
   C  18    5.9292     2.7658     4.3520     4.0659     3.5080     4.3192 
   C  19    2.4363     2.6763     1.5333     2.7423     2.6457     0.7103 
   C  20    6.8634     2.3307     5.5497     5.6351     3.0488     4.9760 
   C  21    6.8024     2.9037     5.3052     5.1045     3.6691     5.0621 
   C  22    1.7320     3.5640     0.7150     2.2075     3.5322     1.0000 
   C  23    2.2800     4.9521     0.9882     0.9883     5.0758     2.6985 
   C  24    6.3882     1.3886     5.4935     6.0844     1.7390     4.3884 
   C  25    5.6877     0.6868     4.8050     5.4586     1.1299     3.6885 
   C  26    7.4648     2.4733     6.5712     7.1017     2.7504     5.4648 
   C  27    7.8809     3.1096     6.6189     6.7155     3.7312     5.9534 
   C  28    1.0000     4.5511     0.7937     2.2342     4.4706     1.7321 
   C  29    2.8361     5.9337     1.9636     1.4053     6.0743     3.6555 
   C  30    1.6741     5.5210     1.4053     1.9637     5.5195     2.8499 
   C  31    8.1514     3.1645     7.0741     7.3825     3.6126     6.1653 
   H  32    4.9462     2.9447     3.2803     2.8965     3.5673     3.5558 
   H  33    5.0480     2.5817     3.4501     3.2276     3.2366     3.5220 
   H  34    4.8287     3.4795     3.0888     2.4423     4.0583     3.6596 
   H  35    4.4955     4.0978     2.7166     1.7292     4.5966     3.6666 
   H  36    4.0965     4.5071     2.3433     1.0865     4.9262     3.5762 
   H  37    2.7744     2.2581     2.0014     3.1604     2.1828     0.8326 
   H  38    3.3979     1.6414     2.7973     3.9121     1.4155     1.4004 
   H  39    3.9842     1.0688     3.2973     4.2791     0.8743     1.9853 
   H  40    6.3867     3.3731     4.7452     4.2655     4.1211     4.8613 
   H  41    5.6006     3.0592     3.9476     3.5114     3.7574     4.1364 
   H  42    2.0976     3.2391     0.9155     2.2006     3.2567     0.9883 
   H  43    1.9970     3.0128     1.6151     3.0633     2.8292     0.1120 
   H  44    2.8706     2.1453     2.1522     3.3115     2.0403     0.8952 
   H  45    7.4122     3.3192     5.9250     5.7035     4.0705     5.6470 
   H  46    7.0457     3.4642     5.4632     5.0774     4.2313     5.4020 
   H  47    5.7832     0.8223     4.9489     5.6369     1.1266     3.7833 
   H  48    6.4418     1.6002     5.7068     6.4335     1.6657     4.4515 
   H  49    5.1006     0.1243     4.1850     4.8645     0.8812     3.1066 
   H  50    5.5305     0.8483     4.8369     5.6575     0.7579     3.5414 
   H  51    6.2811     1.3026     5.4249     6.0579     1.5954     4.2811 
   H  52    4.5050     1.3723     4.1280     5.2346     0.6200     2.5947 
   H  53    7.3141     2.4352     6.5595     7.2237     2.5352     5.3243 
   H  54    8.0257     3.0616     7.1753     7.7218     3.2706     6.0277 
   H  55    8.3595     3.6877     7.0269     7.0039     4.3316     6.4628 
   H  56    1.5968     4.5735     0.4542     1.6169     4.5968     2.0296 
   H  57    1.0813     5.1595     1.1947     2.2607     5.0902     2.3452 
   H  58    2.2525     6.0151     1.8933     1.9649     6.0589     3.4426 
   H  59    1.5236     5.9313     1.8968     2.5778     5.8637     3.1060 
   H  60    1.1402     5.0547     1.0648     2.1494     4.9988     2.2719 
   H  61    3.3187     5.8577     2.1494     1.0649     6.0754     3.8569 
   H  62    3.2881     6.5451     2.5778     1.8969     6.6936     4.2588 
   H  63    2.4171     6.0724     1.9648     1.8933     6.1362     3.5524 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    6.1969     0.0000 
   C   9    5.7703     1.0000     0.0000 
   C  10    4.7858     1.7320     1.0000     0.0000 
   C  11    7.1733     0.9942     1.6118     2.5576     0.0000 
   C  12    4.1970     2.0000     1.7320     1.0000     2.9792     0.0000 
   C  13    6.5758     1.6118     0.9942     1.8228     1.6096     2.6956 
   C  14    7.3784     1.6095     1.6095     2.5961     0.9941     3.3000 
   C  15    5.7544     1.0000     1.7320     2.0000     1.8228     1.7320 
   C  16    4.7665     1.7320     1.9999     1.7320     2.6955     0.9999 
   C  17    3.1555     3.0414     2.6901     1.7760     4.0196     1.0416 
   C  18    4.5717     2.6798     1.7602     1.0416     3.3656     1.7761 
   C  19    6.7459     1.0001     2.0000     2.6458     1.1742     2.6458 
   C  20    2.7889     3.6766     3.0693     2.0693     4.5907     1.8001 
   C  21    3.6451     3.5321     2.7087     1.8001     4.3177     2.0694 
   C  22    7.6039     1.5487     2.4489     3.2796     1.0000     3.4519 
   C  23    8.7532     2.5941     3.0528     4.0487     1.6000     4.5687 
   C  24    2.7889     3.6913     3.5693     2.7597     4.6843     1.8377 
   C  25    3.4680     3.0298     3.0085     2.3088     4.0182     1.3187 
   C  26    1.8082     4.7501     4.5411     3.6508     5.7442     2.8242 
   C  27    1.8081     4.7386     4.1542     3.1543     5.6671     2.7996 
   C  28    8.6038     2.5077     3.3258     4.2201     1.7320     4.4479 
   C  29    9.6610     3.5589     3.9057     4.9048     2.5699     5.5020 
   C  30    9.4766     3.2820     3.9068     4.8808     2.3315     5.2811 
   C  31    1.0000     5.1969     4.7850     3.8083     6.1740     3.1971 
   H  32    5.6143     1.8474     0.8500     1.0165     2.3143     2.0086 
   H  33    5.2174     1.8351     0.8695     0.6200     2.4648     1.6200 
   H  34    6.2016     1.9966     1.1150     1.6048     2.1909     2.5790 
   H  35    7.0255     2.1923     1.6057     2.3525     1.9926     3.2738 
   H  36    7.6542     2.3519     2.0390     2.9133     1.8442     3.7671 
   H  37    6.3624     1.0812     2.0295     2.5068     1.5645     2.3451 
   H  38    5.7675     1.5967     2.3451     2.5068     2.3101     2.0295 
   H  39    5.1854     1.8396     2.3715     2.2899     2.6967     1.6199 
   H  40    4.7616     3.1852     2.2140     1.6387     3.7727     2.3902 
   H  41    5.1901     2.4380     1.4462     1.1174     2.9777     2.0634 
   H  42    7.2511     1.1767     2.0939     2.9083     0.7679     3.0875 
   H  43    7.1355     1.6200     2.6200     3.2380     1.6203     3.1408 
   H  44    6.2613     1.1766     2.0939     2.5121     1.7136     2.2884 
   H  45    3.2850     4.1438     3.3287     2.4124     4.9376     2.5786 
   H  46    4.0756     3.7896     2.8770     2.0981     4.4786     2.5712 
   H  47    3.4089     3.1962     3.2037     2.5127     4.1804     1.5216 
   H  48    2.9620     3.9855     3.9953     3.2627     4.9644     2.2911 
   H  49    4.0333     2.4190     2.4774     1.9070     3.4037     0.9218 
   H  50    3.7836     3.1843     3.3436     2.7719     4.1404     1.7745 
   H  51    2.9251     3.6437     3.5683     2.7916     4.6341     1.8431 
   H  52    5.0219     2.8292     3.3533     3.1407     3.6369     2.2900 
   H  53    2.2687     4.8035     4.7226     3.9039     5.7911     2.9914 
   H  54    1.5037     5.3640     5.1603     4.2630     6.3581     3.4443 
   H  55    1.9286     5.1636     4.4974     3.5075     6.0579     3.2886 
   H  56    8.5279     2.3379     3.0205     3.9729     1.4155     4.3343 
   H  57    9.1920     3.0472     3.7946     4.7275     2.1828     5.0187 
   H  58    9.8986     3.7097     4.2272     5.2209     2.7254     5.7042 
   H  59    9.9492     3.7791     4.4668     5.4253     2.8676     5.7658 
   H  60    9.0774     2.9241     3.6642     4.5996     2.0526     4.9001 
   H  61    9.4308     3.4731     3.6620     4.6468     2.5258     5.3316 
   H  62   10.2325     4.1655     4.4652     5.4603     3.1807     6.0913 
   H  63    9.9247     3.7469     4.2270     5.2241     2.7566     5.7347 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9941     0.0000 
   C  15    2.5577     2.5962     0.0000 
   C  16    2.9792     3.2999     0.9999     0.0000 
   C  17    3.5939     4.2916     2.6798     1.7602     0.0000 
   C  18    2.1808     3.1354     3.0415     2.6901     2.0693     0.0000 
   C  19    2.4915     2.1426     1.0001     2.0000     3.6420     3.6421 
   C  20    3.8053     4.6548     3.5321     2.7087     1.0416     1.8002 
   C  21    3.2206     4.1647     3.6766     3.0693     1.8002     1.0416 
   C  22    2.6062     1.9262     1.8864     2.8839     4.4740     4.1972 
   C  23    2.5941     1.6000     3.3483     4.2758     5.6057     4.7064 
   C  24    4.5296     5.1179     3.0638     2.0647     1.0850     3.1541 
   C  25    3.9923     4.5071     2.3640     1.3669     1.0000     2.9038 
   C  26    5.4655     6.1239     4.1486     3.1492     1.8751     3.8199 
   C  27    4.8737     5.7373     4.5102     3.6102     1.8500     2.7916 
   C  28    3.2683     2.3896     2.8746     3.8744     5.4730     5.0859 
   C  29    3.2819     2.3316     4.3452     5.2614     6.5300     5.4573 
   C  30    3.5589     2.5700     3.8521     4.8371     6.3220     5.6171 
   C  31    5.6125     6.3944     4.7671     3.7859     2.1555     3.6752 
   H  32    1.0126     1.9704     2.5326     2.5932     2.7529     1.1697 
   H  33    1.3680     2.2697     2.3680     2.2882     2.3345     0.9027 
   H  34    0.6200     1.6056     2.8394     3.0650     3.3570     1.6840 
   H  35    0.6200     1.1149     3.1607     3.5979     4.1270     2.5111 
   H  36    1.0905     0.8500     3.3519     3.9452     4.6833     3.1828 
   H  37    2.6825     2.4829     0.6200     1.5967     3.2996     3.5371 
   H  38    3.1757     3.1598     0.6200     1.0813     2.8384     3.5408 
   H  39    3.2981     3.4487     0.8742     0.6200     2.3132     3.2821 
   H  40    2.4068     3.3982     3.6295     3.3100     2.5785     0.6200 
   H  41    1.6329     2.6162     2.9921     2.8477     2.5711     0.6199 
   H  42    2.3278     1.7544     1.5680     2.5558     4.1140     3.8344 
   H  43    3.0741     2.6144     1.4158     2.3716     4.0935     4.2474 
   H  44    2.7866     2.6214     0.5573     1.4956     3.2207     3.5490 
   H  45    3.8180     4.7728     4.2427     3.5692     2.0981     1.6388 
   H  46    3.2039     4.1870     4.0707     3.5630     2.4124     1.1174 
   H  47    4.1897     4.6905     2.4935     1.5059     1.1538     3.0992 
   H  48    4.9771     5.4887     3.2385     2.2740     1.6817     3.7409 
   H  49    3.4707     3.9250     1.7506     0.7508     1.1766     2.6743 
   H  50    4.3377     4.7427     2.3675     1.4525     1.6199     3.4654 
   H  51    4.5387     5.0981     2.9801     1.9853     1.1767     3.2374 
   H  52    4.2944     4.4344     1.8397     1.4158     2.6272     4.0574 
   H  53    5.6830     6.2630     4.0966     3.1176     2.1701     4.2107 
   H  54    6.0806     6.7440     4.7394     3.7427     2.4873     4.3870 
   H  55    5.1322     6.0413     5.0174     4.1534     2.4032     2.9757 
   H  56    2.8091     1.8708     2.9100     3.8895     5.3744     4.7614 
   H  57    3.6049     2.6558     3.4818     4.4803     6.0509     5.5446 
   H  58    3.7469     2.7567     4.3638     5.3320     6.7449     5.8794 
   H  59    4.1654     3.1807     4.2535     5.2510     6.8021     6.1955 
   H  60    3.4730     2.5258     3.3770     4.3743     5.9338     5.4133 
   H  61    2.9240     2.0527     4.3469     5.2035     6.3377     5.1015 
   H  62    3.7791     2.8677     4.9639     5.8750     7.1134     5.9597 
   H  63    3.7096     2.7254     4.4311     5.3905     6.7739     5.8572 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.4288     0.0000 
   C  21    4.4288     1.0417     0.0000 
   C  22    0.8941     5.1965     5.0789     0.0000 
   C  23    2.4777     6.1145     5.7200     1.7030     0.0000 
   C  24    4.0634     1.8499     2.7996     4.9485     6.2832     0.0000 
   C  25    3.3630     2.0106     2.7899     4.2499     5.6132     0.7026 
   C  26    5.1483     2.1554     3.1971     6.0328     7.3442     1.0849 
   C  27    5.4453     1.0850     1.8378     6.2407     7.1984     2.1554 
   C  28    1.8749     6.1787     6.0099     1.0000     1.3632     5.9383 
   C  29    3.4752     6.9727     6.4919     2.6747     0.9999     7.2492 
   C  30    2.8774     6.9222     6.6091     1.9873     1.0000     6.8938 
   C  31    5.7550     1.8750     2.8243     6.6086     7.7556     1.8750 
   H  32    2.8467     2.8289     2.2082     3.2334     3.5542     3.7685 
   H  33    2.8248     2.4392     1.9016     3.3180     3.8187     3.3551 
   H  34    2.9547     3.4130     2.7208     3.1745     3.2030     4.3640 
   H  35    3.0057     4.2380     3.5441     2.9831     2.6030     5.0969 
   H  36    2.9843     4.8744     4.2212     2.7556     2.0303     5.6046 
   H  37    0.4682     4.1446     4.2421     1.3496     2.9422     3.6464 
   H  38    1.2648     3.7860     4.0730     2.1319     3.7381     2.9980 
   H  39    1.7732     3.2987     3.6892     2.6627     4.2049     2.4117 
   H  40    4.1701     2.0980     1.1172     4.6607     4.9961     3.6570 
   H  41    3.4346     2.4124     1.6386     3.8798     4.2096     3.6436 
   H  42    0.6201     4.8255     4.7081     0.3730     1.8604     4.6175 
   H  43    0.6200     4.9395     5.0045     0.9015     2.6033     4.3937 
   H  44    0.6200     4.0881     4.2227     1.4928     3.0959     3.5314 
   H  45    5.0261     1.1174     0.6200     5.6919     6.3351     2.9664 
   H  46    4.7378     1.6388     0.6200     5.3137     5.7772     3.4196 
   H  47    3.4883     2.1343     2.9530     4.3792     5.7716     0.6201 
   H  48    4.2197     2.4639     3.4194     5.1138     6.5495     0.6200 
   H  49    2.7506     2.2065     2.7878     3.6345     4.9964     1.3141 
   H  50    3.3318     2.6231     3.4066     4.2253     5.7064     1.0365 
   H  51    3.9776     1.9963     2.9265     4.8665     6.2306     0.1709 
   H  52    2.6009     3.6688     4.2746     3.4453     5.0777     2.2798 
   H  53    5.0838     2.6562     3.6892     5.9774     7.3843     1.1538 
   H  54    5.7374     2.6638     3.6972     6.6256     7.9579     1.6818 
   H  55    5.9245     1.4962     1.9464     6.6904     7.5498     2.7754 
   H  56    1.9513     5.9959     5.7291     1.0813     0.7633     5.9436 
   H  57    2.4842     6.7232     6.4997     1.5968     1.2808     6.5450 
   H  58    3.4137     7.2837     6.8958     2.5388     1.1766     7.3730 
   H  59    3.2574     7.4464     7.1749     2.3673     1.6199     7.3156 
   H  60    2.3819     6.5992     6.3700     1.4907     1.1766     6.4388 
   H  61    3.5656     6.6972     6.1427     2.8569     1.1766     7.1256 
   H  62    4.0943     7.5224     6.9996     3.2857     1.6199     7.8524 
   H  63    3.4943     7.2907     6.8794     2.6296     1.1765     7.4227 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7867     0.0000 
   C  27    2.6057     1.8750     0.0000 
   C  28    5.2378     7.0232     7.2304     0.0000 
   C  29    6.5876     8.3008     8.0572     2.1199     0.0000 
   C  30    6.2023     7.9734     7.9983     1.1356     1.1756     0.0000 
   C  31    2.5222     1.0850     1.0850     7.6086     8.6678     8.4767 
   H  32    3.3235     4.6219     3.8832     4.0455     4.2879     4.4864 
   H  33    2.9264     4.2034     3.5057     4.1891     4.6010     4.7181 
   H  34    3.8977     5.2273     4.4529     3.8780     3.8474     4.1749 
   H  35    4.5823     6.0021     5.2819     3.5045     3.1212     3.6010 
   H  36    5.0457     6.5532     5.9321     3.0967     2.4486     3.0271 
   H  37    2.9439     4.7305     5.1295     2.3073     3.9407     3.3368 
   H  38    2.3026     4.0691     4.6880     3.0558     4.7371     4.1164 
   H  39    1.7183     3.4821     4.1545     3.6134     5.2040     4.6494 
   H  40    3.4697     4.2211     2.9536     5.5046     5.6706     5.9440 
   H  41    3.3092     4.3813     3.4115     4.7097     4.9127     5.1503 
   H  42    3.9224     5.7001     5.8721     1.3605     2.8565     2.2842 
   H  43    3.6924     5.4729     5.9259     1.6735     3.5660     2.7819 
   H  44    2.8289     4.6140     5.0586     2.4389     4.0943     3.4798 
   H  45    3.0945     3.1508     1.5080     6.6275     7.0960     7.2281 
   H  46    3.3945     3.7866     2.2821     6.2020     6.4808     6.7074 
   H  47    0.2040     1.6817     2.6563     5.3614     6.7504     6.3417 
   H  48    0.9874     1.1538     2.6637     6.0821     7.5332     7.0899 
   H  49    0.6200     2.3984     2.9895     4.6252     5.9737     5.5828 
   H  50    0.6200     1.9991     3.1435     5.1842     6.6984     6.2082 
   H  51    0.6200     1.1838     2.3263     5.8519     7.2025     6.8218 
   H  52    1.7266     3.2238     4.3322     4.3188     6.0760     5.4134 
   H  53    1.7737     0.6200     2.4872     6.9501     8.3609     7.9485 
   H  54    2.3759     0.6201     2.1702     7.6117     8.9173     8.5754 
   H  55    3.2113     2.4337     0.6200     7.6693     8.3723     8.3864 
   H  56    5.2533     7.0223     7.0673     0.6200     1.6355     0.9518 
   H  57    5.8458     7.6294     7.7850     0.6200     1.7562     0.6150 
   H  58    6.6896     8.4454     8.3666     1.7483     0.7662     0.6200 
   H  59    6.6172     8.3996     8.5154     1.3932     1.6196     0.6199 
   H  60    5.7405     7.5228     7.6625     0.5398     1.7163     0.6200 
   H  61    6.4877     8.1530     7.7762     2.4962     0.6200     1.7163 
   H  62    7.1953     8.8987     8.6050     2.6707     0.6200     1.6196 
   H  63    6.7434     8.4915     8.3748     1.8779     0.6200     0.7662 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    4.6695     0.0000 
   H  33    4.2648     0.4186     0.0000 
   H  34    5.2649     0.6057     1.0240     0.0000 
   H  35    6.0821     1.4127     1.8205     0.8295     0.0000 
   H  36    6.6968     2.0490     2.4369     1.5005     0.6937     0.0000 
   H  37    5.3786     2.8748     2.7843     3.0749     3.2418     3.3036 
   H  38    4.8059     3.1287     2.9347     3.4560     3.7756     3.9409 
   H  39    4.2292     3.0654     2.8034     3.4784     3.9155     4.1738 
   H  40    3.9341     1.4667     1.3510     1.8233     2.5980     3.2911 
   H  41    4.2863     0.6684     0.6262     1.0878     1.9061     2.5872 
   H  42    6.2543     2.8942     2.9613     2.8727     2.7530     2.6024 
   H  43    6.1573     3.4664     3.4414     3.5602     3.5581     3.4644 
   H  44    5.2814     2.9325     2.8211     3.1585     3.3553     3.4362 
   H  45    2.5774     2.8083     2.5165     3.2968     4.1108     4.7955 
   H  46    3.3277     2.2236     2.0140     2.6384     3.4250     4.1174 
   H  47    2.4873     3.5272     3.1304     4.1006     4.7816     5.2394 
   H  48    2.1701     4.2790     3.8731     4.8631     5.5633     6.0330 
   H  49    3.0630     2.8945     2.5233     3.4392     4.0749     4.5001 
   H  50    2.9035     3.7682     3.3909     4.3160     4.9456     5.3525 
   H  51    2.0275     3.8055     3.3955     4.3960     5.1145     5.6068 
   H  52    4.1501     4.0023     3.7040     4.4492     4.9128     5.1716 
   H  53    1.6817     4.9061     4.4899     5.5055     6.2475     6.7584 
   H  54    1.1539     5.2256     4.8075     5.8313     6.6123     7.1692 
   H  55    1.4963     4.1230     3.7763     4.6597     5.4862     6.1577 
   H  56    7.5282     3.6656     3.8587     3.4282     2.9756     2.5182 
   H  57    8.1947     4.4592     4.6422     4.2243     3.7496     3.2511 
   H  58    8.8993     4.7226     4.9942     4.3453     3.6862     3.0501 
   H  59    8.9507     5.0773     5.2939     4.7832     4.2202     3.6459 
   H  60    8.0796     4.3268     4.5109     4.0923     3.6215     3.1292 
   H  61    8.4471     3.9362     4.2808     3.4465     2.6717     1.9804 
   H  62    9.2425     4.7914     5.1242     4.3155     3.5476     2.8569 
   H  63    8.9262     4.6954     4.9781     4.3006     3.6215     2.9730 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    1.3134     0.5870     0.0000 
   H  40    4.1001     4.1454     3.9002     0.0000 
   H  41    3.4085     3.5518     3.3914     0.7983     0.0000 
   H  42    1.0878     1.8848     2.3826     4.3079     3.5326     0.0000 
   H  43    0.7967     1.4196     2.0000     4.7839     4.0532     0.8769 
   H  44    0.1545     0.6451     1.1752     4.1220     3.4470     1.2400 
   H  45    4.8215     4.6052     4.1856     1.5714     2.2090     5.3204 
   H  46    4.6020     4.5179     4.1799     0.8294     1.5714     4.9499 
   H  47    3.0592     2.3876     1.8006     3.6598     3.5111     4.0586 
   H  48    3.7750     3.0529     2.4752     4.2602     4.2054     4.8062 
   H  49    2.3409     1.7454     1.1793     3.2779     2.9851     3.3041 
   H  50    2.8799     2.1443     1.5715     4.0477     3.8270     3.9287 
   H  51    3.5527     2.8855     2.2985     3.7552     3.7094     4.5411 
   H  52    2.1356     1.3414     1.0001     4.6754     4.2581     3.2204 
   H  53    4.6428     3.9255     3.3469     4.6609     4.7379     5.6643 
   H  54    5.3115     4.6279     4.0424     4.7561     4.9617     6.2977 
   H  55    5.6331     5.2346     4.7165     3.0107     3.5833     6.3188 
   H  56    2.4170     3.2076     3.7235     5.1322     4.3340     1.3442 
   H  57    2.9233     3.6756     4.2317     5.9258     5.1275     1.9411 
   H  58    3.8795     4.6691     5.1853     6.1536     5.3728     2.8037 
   H  59    3.6979     4.4487     5.0062     6.5394     5.7435     2.7038 
   H  60    2.8261     3.5858     4.1371     5.7934     4.9952     1.8284 
   H  61    4.0167     4.8004     5.2197     5.2612     4.5301     2.9658 
   H  62    4.5602     5.3567     5.8237     6.1336     5.3959     3.4752 
   H  63    3.9616     4.7546     5.2620     6.1156     5.3401     2.8796 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    5.5931     4.7944     0.0000 
   H  46    5.3351     4.6000     0.7983     0.0000 
   H  47    3.7925     2.9383     3.2328     3.5623     0.0000 
   H  48    4.4723     3.6444     3.5781     4.0394     0.7983     0.0000 
   H  49    3.1037     2.2324     3.1979     3.3524     0.7772     1.5697 
   H  50    3.5638     2.7454     3.7133     4.0078     0.4963     0.9114 
   H  51    4.2899     3.4337     3.1137     3.5462     0.4979     0.5051 
   H  52    2.6458     1.9818     4.6872     4.8271     1.6923     2.0857 
   H  53    5.3448     4.5139     3.7028     4.2947     1.6134     0.8728 
   H  54    6.0408     5.1906     3.5767     4.2639     2.2525     1.6135 
   H  55    6.4292     5.5714     1.4481     2.2430     3.2694     3.2790 
   H  56    1.9453     2.5646     6.3492     5.8671     5.3949     6.1484 
   H  57    2.2903     3.0567     7.1194     6.6539     5.9726     6.6982 
   H  58    3.3692     4.0268     7.5102     6.9431     6.8374     7.5992 
   H  59    3.0560     3.8313     7.7948     7.2933     6.7455     7.4727 
   H  60    2.2125     2.9619     6.9898     6.5223     5.8696     6.5997 
   H  61    3.7579     4.1712     6.7343     6.0830     6.6611     7.4545 
   H  62    4.1718     4.7136     7.5957     6.9535     7.3601     8.1451 
   H  63    3.4758     4.1106     7.4917     6.9114     6.8945     7.6615 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2400     0.8768     0.0000 
   H  52    1.4912     1.2467     2.1230     0.0000 
   H  53    2.3879     1.7836     1.1658     2.9205     0.0000 
   H  54    2.9936     2.5127     1.7598     3.6946     0.7984     0.0000 
   H  55    3.5658     3.7590     2.9462     4.9374     3.0529     2.6446 
   H  56    4.6336     5.2729     5.8731     4.5264     7.0039     7.6253 
   H  57    5.2310     5.8020     6.4615     4.9361     7.5651     8.2210 
   H  58    6.0697     6.7300     7.3095     5.9824     8.4495     9.0538 
   H  59    6.0014     6.5766     7.2336     5.7003     8.3394     8.9928 
   H  60    5.1247     5.7059     6.3571     4.8570     7.4653     8.1163 
   H  61    5.8852     6.6547     7.0931     6.1400     8.2582     8.7727 
   H  62    6.5830     7.3145     7.8087     6.6952     8.9690     9.5163 
   H  63    6.1240     6.7986     7.3628     6.0749     8.5077     9.1020 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    7.4695     0.0000 
   H  57    8.2070     0.7971     0.0000 
   H  58    8.7246     1.4625     1.2279     0.0000 
   H  59    8.9220     1.4528     0.7746     0.8768     0.0000 
   H  60    8.0818     0.6648     0.1325     1.2401     0.8768     0.0000 
   H  61    8.0546     1.9289     2.2434     1.3832     2.2177     2.1788 
   H  62    8.9005     2.2308     2.2324     1.0474     1.9044     2.2177 
   H  63    8.7226     1.5486     1.3801     0.1724     1.0474     1.3832 

              H  61      H  62      H  63
              ---------------------------------
   H  61    0.0000 
   H  62    0.8768     0.0000 
   H  63    1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1172604637
   F   2   -0.2380415935
   O   3   -0.3320737254
   O   4   -0.3426108689
   O   5   -0.3885915117
   O   6   -0.2929657201
   O   7   -0.2926821036
   C   8    0.0122144429
   C   9   -0.0241448928
   C  10    0.0000748949
   C  11    0.1628480433
   C  12    0.1491932186
   C  13   -0.0195308653
   C  14    0.0986491417
   C  15   -0.0150155438
   C  16    0.0906642947
   C  17    0.0262704030
   C  18   -0.0432146779
   C  19   -0.0560805929
   C  20   -0.0572320845
   C  21   -0.0303657939
   C  22    0.1824777528
   C  23    0.1663244432
   C  24   -0.0339032872
   C  25   -0.0528040470
   C  26    0.0107478730
   C  27   -0.0193579036
   C  28    0.0838840798
   C  29   -0.0107580390
   C  30   -0.0107580390
   C  31    0.1561008847
   H  32    0.0311533907
   H  33    0.0335431133
   H  34    0.0294137531
   H  35    0.0294137531
   H  36    0.0630504651
   H  37    0.0297441848
   H  38    0.0297441848
   H  39    0.0625394118
   H  40    0.0272025178
   H  41    0.0272025178
   H  42    0.0236185209
   H  43    0.0236185209
   H  44    0.0236185209
   H  45    0.0310376948
   H  46    0.0310376948
   H  47    0.0278661089
   H  48    0.0278661089
   H  49    0.0239100101
   H  50    0.0239100101
   H  51    0.0239100101
   H  52    0.2099115832
   H  53    0.0345160477
   H  54    0.0345160477
   H  55    0.0652002657
   H  56    0.0508689629
   H  57    0.0508689629
   H  58    0.0281099864
   H  59    0.0281099864
   H  60    0.0281099864
   H  61    0.0281099864
   H  62    0.0281099864
   H  63    0.0281099864


BOND ANGLES
  11    3   23   C3   O3   C3    108.100
  14    4   23   C3   O3   C3    108.100
  16    5   52   C3   O3   HO    120.010
   9    8   11   C3   C3   C3    107.853
   9    8   15   C3   C3   C3    120.001
   9    8   19   C3   C3   C3    179.974
  11    8   15   C3   C3   C3    132.146
  11    8   19   C3   C3   C3     72.144
  15    8   19   C3   C3   C3     60.002
   8    9   10   C3   C3   C3    119.999
   8    9   13   C3   C3   C3    107.853
   8    9   32   C3   C3   HC    173.921
  10    9   13   C3   C3   C3    132.148
  10    9   32   C3   C3   HC     66.081
  13    9   32   C3   C3   HC     66.068
   9   10   12   C3   C3   C3    120.001
   9   10   18   C3   C3   C3    119.113
   9   10   33   C3   C3   HC     59.556
  12   10   18   C3   C3   C3    120.886
  12   10   33   C3   C3   HC    179.556
  18   10   33   C3   C3   HC     59.557
   3   11    8   O3   C3   C3    144.053
   3   11   14   O3   C3   C3    107.855
   3   11   22   O3   C3   C2     42.151
   8   11   14   C3   C3   C3    108.092
   8   11   22   C3   C3   C2    101.902
  14   11   22   C3   C3   C2    150.006
   2   12   10    F   C3   C3    159.999
   2   12   16    F   C3   C3     40.004
   2   12   17    F   C3   C3     79.119
  10   12   16   C3   C3   C3    119.996
  10   12   17   C3   C3   C3    120.882
  16   12   17   C3   C3   C3    119.123
   9   13   14   C3   C3   C3    108.095
   9   13   34   C3   C3   HC     83.963
   9   13   35   C3   C3   HC    167.936
  14   13   34   C3   C3   HC    167.942
  14   13   35   C3   C3   HC     83.969
  34   13   35   HC   C3   HC     83.973
   4   14   11   O3   C3   C3    107.849
   4   14   13   O3   C3   C3    144.044
   4   14   36   O3   C3   HC     72.020
  11   14   13   C3   C3   C3    108.106
  11   14   36   C3   C3   HC    179.870
  13   14   36   C3   C3   HC     72.024
   8   15   16   C3   C3   C3    119.996
   8   15   37   C3   C3   HC     79.997
   8   15   38   C3   C3   HC    159.996
  16   15   37   C3   C3   HC    160.007
  16   15   38   C3   C3   HC     80.009
  37   15   38   HC   C3   HC     79.999
   5   16   12   O3   C3   C3    119.996
   5   16   15   O3   C3   C3    119.996
   5   16   39   O3   C3   HC     59.998
  12   16   15   C3   C3   C3    120.008
  12   16   39   C3   C3   HC    179.974
  15   16   39   C3   C3   HC     59.997
  12   17   20   C3   C3   C2    119.563
  12   17   24   C3   C3   C3    119.561
  12   17   25   C3   C3   C3     80.444
  20   17   24   C2   C3   C3    120.876
  20   17   25   C2   C3   C3    159.992
  24   17   25   C3   C3   C3     39.117
  10   18   21   C3   C3   C3    119.558
  10   18   40   C3   C3   HC    160.304
  10   18   41   C3   C3   HC     80.158
  21   18   40   C3   C3   HC     80.138
  21   18   41   C3   C3   HC    160.284
  40   18   41   HC   C3   HC     80.146
   8   19   42   C3   C3   HC     89.999
   8   19   43   C3   C3   HC    179.974
   8   19   44   C3   C3   HC     89.996
  42   19   43   HC   C3   HC     90.005
  42   19   44   HC   C3   HC    179.974
  43   19   44   HC   C3   HC     90.000
  17   20   21   C3   C2   C3    119.555
  17   20   27   C3   C2   C2    120.889
  21   20   27   C3   C2   C2    119.556
  18   21   20   C3   C3   C2    119.555
  18   21   45   C3   C3   HC    160.298
  18   21   46   C3   C3   HC     80.154
  20   21   45   C2   C3   HC     80.147
  20   21   46   C2   C3   HC    160.291
  45   21   46   HC   C3   HC     80.144
   6   22   11   O2   C2   C3    120.000
   6   22   28   O2   C2   C3    120.006
  11   22   28   C3   C2   C3    119.995
   3   23    4   O3   C3   O3    108.096
   3   23   29   O3   C3   C3    161.952
   3   23   30   O3   C3   C3     89.949
   4   23   29   O3   C3   C3     89.952
   4   23   30   O3   C3   C3    161.955
  29   23   30   C3   C3   C3     72.003
  17   24   26   C3   C3   C3    119.564
  17   24   47   C3   C3   HC     80.143
  17   24   48   C3   C3   HC    160.289
  26   24   47   C3   C3   HC    160.294
  26   24   48   C3   C3   HC     80.147
  47   24   48   HC   C3   HC     80.147
  17   25   49   C3   C3   HC     89.996
  17   25   50   C3   C3   HC    179.974
  17   25   51   C3   C3   HC     90.010
  49   25   50   HC   C3   HC     89.994
  49   25   51   HC   C3   HC    179.974
  50   25   51   HC   C3   HC     90.000
  24   26   31   C3   C3   C2    119.560
  24   26   53   C3   C3   HC     80.148
  24   26   54   C3   C3   HC    160.296
  31   26   53   C2   C3   HC    160.292
  31   26   54   C2   C3   HC     80.145
  53   26   54   HC   C3   HC     80.147
  20   27   31   C2   C2   C2    119.556
  20   27   55   C2   C2   HC    120.219
  31   27   55   C2   C2   HC    120.225
   1   28   22   Cl   C3   C2    119.995
   1   28   56   Cl   C3   HC    160.006
   1   28   57   Cl   C3   HC     80.004
  22   28   56   C2   C3   HC     79.999
  22   28   57   C2   C3   HC    160.001
  56   28   57   HC   C3   HC     80.002
  23   29   61   C3   C3   HC     90.006
  23   29   62   C3   C3   HC    179.974
  23   29   63   C3   C3   HC     90.002
  61   29   62   HC   C3   HC     89.992
  61   29   63   HC   C3   HC    179.974
  62   29   63   HC   C3   HC     90.000
  23   30   58   C3   C3   HC     89.999
  23   30   59   C3   C3   HC    179.974
  23   30   60   C3   C3   HC     90.001
  58   30   59   HC   C3   HC     90.002
  58   30   60   HC   C3   HC    179.974
  59   30   60   HC   C3   HC     89.998
   7   31   26   O2   C2   C3    120.225
   7   31   27   O2   C2   C2    120.219
  26   31   27   C3   C2   C2    119.556


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


CHIRAL ATOMS
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974
  55   27   31   26    179.974