Sign In Join Free

Products Information

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate ID: AN-41689
CAS:56-47-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)COC(=O)C	5952
FORMULA: C23H32O4
MASS: 372.4978
EXACT MASS: 372.2300595
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    7.8299     9.6378     0.0000 
   O   4    3.6056     1.7321    10.7773     0.0000 
   C   5    3.0569     4.2572     5.7704     5.0829     0.0000 
   C   6    2.0845     3.5071     6.1969     4.5921     1.0000     0.0000 
   C   7    3.7900     5.1909     4.7858     6.0803     1.0000     1.7320 
   C   8    3.7928     5.4721     4.1970     6.5848     1.7321     2.0000 
   C   9    4.7681     6.5018     3.1554     7.6249     2.6903     3.0416 
   C  10    1.7320     2.6457     7.1733     3.6055     1.6118     0.9941 
   C  11    2.0895     3.9112     5.7544     5.2417     1.7320     1.0000 
   C  12    3.0636     4.9112     4.7665     6.2138     2.0000     1.7321 
   C  13    3.3236     4.0464     6.5758     4.5433     0.9941     1.6117 
   C  14    2.6708     3.0842     7.3784     3.5672     1.6094     1.6094 
   C  15    4.7636     6.0058     4.5717     6.7024     1.7603     2.6799 
   C  16    1.1602     2.9113     6.7459     4.2825     2.0000     1.0000 
   C  17    5.5836     7.1837     2.7889     8.1472     3.0693     3.6766 
   C  18    5.5816     6.9629     3.6451     7.7280     2.7087     3.5321 
   C  19    5.0936     6.9747     2.7889     8.2566     3.5694     3.6913 
   C  20    4.0832     5.9461     3.7536     7.2300     2.6802     2.6827 
   C  21    1.0000     1.7320     7.9233     3.0000     2.5819     1.7764 
   C  22    6.1735     8.0597     1.8081     9.3293     4.5413     4.7502 
   C  23    6.5889     8.2436     1.8082     9.2313     4.1543     4.7386 
   C  24    6.8487     8.6417     1.0000     9.7784     4.7851     5.1969 
   C  25    1.7321     1.0000     8.8639     2.0000     3.3251     2.6708 
   C  26    3.0000     1.0000    10.5678     1.0000     5.0511     4.3906 
   C  27    3.6055     1.7320    11.3578     1.7320     5.9650     5.2387 
   H  28    3.8771     4.9149     5.6143     5.5373     0.8500     1.8474 
   H  29    3.9837     5.0895     5.3869     5.7483     0.9280     1.9235 
   H  30    3.0233     4.6333     5.0470     5.7372     1.0828     1.1500 
   H  31    1.2581     2.6330     7.0174     3.8531     1.8168     0.9014 
   H  32    1.4717     3.3386     6.3624     4.7458     2.0296     1.0813 
   H  33    2.1179     4.0725     5.7675     5.5305     2.3452     1.5968 
   H  34    2.9025     4.8485     5.0108     6.2709     2.5068     2.0295 
   H  35    3.6104     5.4998     4.2398     6.8289     2.5069     2.3452 
   H  36    3.8727     4.6663     6.2017     5.1244     1.1149     1.9965 
   H  37    3.7226     4.1637     7.0255     4.4161     1.6056     2.1922 
   H  38    3.2339     3.3727     7.6870     3.5530     1.9925     2.1908 
   H  39    2.5123     2.5583     7.9576     2.9472     2.1908     1.9925 
   H  40    5.2650     6.3815     4.7617     6.9449     2.2140     3.1852 
   H  41    4.5027     5.5832     5.1902     6.1760     1.4462     2.4379 
   H  42    1.0001     2.3881     7.2511     3.6777     2.0939     1.1766 
   H  43    0.7007     2.6663     7.1355     4.2001     2.6200     1.6200 
   H  44    1.5687     3.4666     6.2613     4.8911     2.0939     1.1766 
   H  45    6.1823     7.5826     3.2850     8.3387     3.3287     4.1438 
   H  46    5.8702     7.1139     4.0755     7.7472     2.8770     3.7896 
   H  47    4.4933     6.3959     3.4089     7.7195     3.2038     3.1964 
   H  48    5.1706     7.1109     2.9620     8.4789     3.9954     3.9855 
   H  49    3.6172     5.4171     4.2274     6.6494     2.0728     2.0784 
   H  50    3.7307     5.6632     4.2020     7.0456     2.8555     2.6320 
   H  51    4.5858     6.4912     3.3284     7.8166     3.2922     3.2928 
   H  52    6.0434     7.9804     2.2686     9.3310     4.7227     4.8036 
   H  53    6.7413     8.6469     1.5037     9.9374     5.1602     5.3640 
   H  54    7.0780     8.6686     1.9286     9.5775     4.4974     5.1636 
   H  55    2.0295     1.5968     8.5832     2.1944     2.9123     2.4078 
   H  56    2.3452     1.0813     9.3557     1.4332     3.7087     3.1632 
   H  57    4.0750     2.1115    11.7350     1.5200     6.2231     5.5655 
   H  58    4.0601     2.2901    11.8635     2.2901     6.5444     5.7890 
   H  59    3.1880     1.5201    11.0027     2.1115     5.7625     4.9683 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7761     1.0416     0.0000 
   C  10    2.5576     2.9792     4.0197     0.0000 
   C  11    2.0000     1.7321     2.6799     1.8227     0.0000 
   C  12    1.7321     1.0000     1.7603     2.6956     1.0001     0.0000 
   C  13    1.8227     2.6956     3.5940     1.6095     2.5575     2.9792 
   C  14    2.5961     3.3000     4.2917     0.9941     2.5961     3.3000 
   C  15    1.0416     1.7760     2.0694     3.3657     3.0415     2.6902 
   C  16    2.6457     2.6458     3.6421     1.1741     1.0000     2.0000 
   C  17    2.0693     1.8001     1.0416     4.5907     3.5321     2.7087 
   C  18    1.8001     2.0693     1.8001     4.3177     3.6766     3.0692 
   C  19    2.7598     1.8377     1.0850     4.6843     3.0638     2.0646 
   C  20    2.0282     1.0282     0.9999     3.6715     2.0350     1.0349 
   C  21    3.4783     3.7444     4.7782     1.0000     2.2533     3.2419 
   C  22    3.6509     2.8242     1.8750     5.7443     4.1487     3.1492 
   C  23    3.1543     2.7995     1.8499     5.6671     4.5102     3.6102 
   C  24    3.8083     3.1970     2.1554     6.1739     4.7672     3.7858 
   C  25    4.2883     4.6691     5.7097     1.7320     3.2470     4.2281 
   C  26    6.0196     6.3815     7.4191     3.4640     4.8748     5.8725 
   C  27    6.9132     7.2019     8.2290     4.3588     5.6141     6.6129 
   H  28    1.0163     2.0085     2.7529     2.3142     2.5325     2.5932 
   H  29    0.8499     1.8500     2.5490     2.4694     2.5297     2.5022 
   H  30    0.9341     0.8501     1.8916     2.1321     1.0828     0.9341 
   H  31    2.6317     2.8396     3.8722     0.6200     1.3962     2.3611 
   H  32    2.5069     2.3452     3.2997     1.5645     0.6200     1.5968 
   H  33    2.5069     2.0296     2.8385     2.3102     0.6201     1.0813 
   H  34    2.3451     1.5967     2.2029     2.9036     1.0813     0.6200 
   H  35    2.0296     1.0813     1.4309     3.3147     1.5968     0.6200 
   H  36    1.6048     2.5790     3.3572     2.1908     2.8393     3.0651 
   H  37    2.3524     3.2738     4.1271     1.9925     3.1606     3.5980 
   H  38    2.9160     3.7238     4.6705     1.6057     3.1878     3.8335 
   H  39    3.1878     3.8335     4.8460     1.1150     2.9160     3.7238 
   H  40    1.6387     2.3902     2.5787     3.7726     3.6295     3.3101 
   H  41    1.1173     2.0634     2.5712     2.9776     2.9920     2.8477 
   H  42    2.9083     3.0875     4.1140     0.7679     1.5679     2.5559 
   H  43    3.2380     3.1408     4.0936     1.6202     1.4158     2.3716 
   H  44    2.5121     2.2884     3.2207     1.7136     0.5572     1.4956 
   H  45    2.4124     2.5785     2.0981     4.9376     4.2427     3.5692 
   H  46    2.0980     2.5711     2.4124     4.4786     4.0706     3.5630 
   H  47    2.5128     1.5216     1.1538     4.1805     2.4937     1.5058 
   H  48    3.2628     2.2911     1.6817     4.9644     3.2386     2.2739 
   H  49    1.5152     0.5641     1.1766     3.0711     1.5304     0.5843 
   H  50    2.3901     1.4299     1.6199     3.5809     1.8055     0.9046 
   H  51    2.5884     1.6016     1.1765     4.2773     2.5900     1.6029 
   H  52    3.9040     2.9914     2.1701     5.7911     4.0967     3.1176 
   H  53    4.2630     3.4441     2.4872     6.3579     4.7394     3.7425 
   H  54    3.5075     3.2885     2.4032     6.0579     5.0175     4.1534 
   H  55    3.9026     4.3928     5.4320     1.4155     3.1406     4.0759 
   H  56    4.6971     5.1599     6.2011     2.1828     3.8166     4.7829 
   H  57    7.1948     7.5534     8.5895     4.6402     6.0217     7.0215 
   H  58    7.4809     7.7319     8.7509     4.9340     6.1099     7.1040 
   H  59    6.6776     6.8885     7.9008     4.1517     5.2483     6.2393 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.9940     0.0000 
   C  15    2.1808     3.1355     0.0000 
   C  16    2.4914     2.1425     3.6421     0.0000 
   C  17    3.8053     4.6548     1.8001     4.4288     0.0000 
   C  18    3.2206     4.1647     1.0416     4.4288     1.0416     0.0000 
   C  19    4.5296     5.1179     3.1541     4.0634     1.8500     2.7996 
   C  20    3.6684     4.1642     2.7062     3.0349     2.0416     2.7113 
   C  21    2.5788     1.7764     4.3422     1.2826     5.4528     5.2660 
   C  22    5.4655     6.1240     3.8200     5.1484     2.1555     3.1971 
   C  23    4.8737     5.7373     2.7916     5.4452     1.0850     1.8377 
   C  24    5.6125     6.3944     3.6751     5.7550     1.8750     2.8242 
   C  25    3.0519     2.0846     5.0541     2.2825     6.3204     6.0328 
   C  26    4.6943     3.7016     6.7645     3.8782     8.0511     7.7554 
   C  27    5.6654     4.6765     7.6997     4.6159     8.9150     8.6737 
   H  28    1.0126     1.9705     1.1697     2.8466     2.8288     2.2082 
   H  29    1.2365     2.1814     0.9541     2.9220     2.6006     1.9877 
   H  30    2.0747     2.5268     1.9719     1.8634     2.5750     2.6051 
   H  31    2.0950     1.6095     3.5555     0.5694     4.5627     4.4310 
   H  32    2.6825     2.4829     3.5372     0.4682     4.1446     4.2421 
   H  33    3.1756     3.1598     3.5409     1.2648     3.7860     4.0730 
   H  34    3.4519     3.6387     3.3101     1.9884     3.2096     3.6571 
   H  35    3.5000     3.8923     2.8552     2.5913     2.4601     3.0207 
   H  36    0.6200     1.6056     1.6842     2.9546     3.4131     2.7209 
   H  37    0.6200     1.1149     2.5112     3.0056     4.2380     3.5442 
   H  38    1.1149     0.6200     3.2735     2.7621     4.9200     4.3151 
   H  39    1.6056     0.6200     3.7553     2.2673     5.2539     4.7835 
   H  40    2.4068     3.3981     0.6200     4.1701     2.0981     1.1173 
   H  41    1.6329     2.6162     0.6201     3.4345     2.4124     1.6387 
   H  42    2.3277     1.7543     3.8345     0.6200     4.8254     4.7081 
   H  43    3.0739     2.6143     4.2474     0.6200     4.9395     5.0044 
   H  44    2.7865     2.6214     3.5490     0.6200     4.0881     4.2226 
   H  45    3.8180     4.7728     1.6387     5.0260     1.1173     0.6200 
   H  46    3.2039     4.1870     1.1173     4.7377     1.6387     0.6200 
   H  47    4.1897     4.6906     3.0992     3.4884     2.1343     2.9529 
   H  48    4.9771     5.4887     3.7409     4.2197     2.4640     3.4193 
   H  49    3.0650     3.5442     2.3402     2.5185     2.1337     2.5714 
   H  50    3.8466     4.2043     3.1959     2.7751     2.6616     3.3022 
   H  51    4.2765     4.7841     3.1527     3.5842     2.1336     2.9764 
   H  52    5.6830     6.2630     4.2107     5.0838     2.6562     3.6891 
   H  53    6.0805     6.7440     4.3868     5.7373     2.6637     3.6971 
   H  54    5.1322     6.0414     2.9756     5.9244     1.4962     1.9464 
   H  55    2.5145     1.5257     4.5927     2.2614     5.9634     5.5971 
   H  56    3.2859     2.2920     5.3867     2.8737     6.7549     6.3935 
   H  57    5.8317     4.8377     7.9271     5.0222     9.2277     8.9242 
   H  58    6.2720     5.2856     8.2872     5.1183     9.4642     9.2517 
   H  59    5.5636     4.5940     7.5168     4.2616     8.6358     8.4614 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0311     0.0000 
   C  21    5.3028     4.2717     0.0000 
   C  22    1.0850     2.1148     6.3849     0.0000 
   C  23    2.1555     2.7602     6.5116     1.8750     0.0000 
   C  24    1.8751     2.7879     6.9250     1.0850     1.0849     0.0000 
   C  25    6.2825     5.2526     1.0000     7.3614     7.3941     7.8640 
   C  26    7.9370     6.9064     2.6457     9.0212     9.1229     9.5690 
   C  27    8.6703     7.6463     3.4640     9.7546     9.9756    10.3635 
   H  28    3.7685     3.0353     3.3129     4.6219     3.8831     4.6694 
   H  29    3.5781     2.8781     3.4630     4.4130     3.6542     4.4442 
   H  30    2.5991     1.6399     2.9026     3.6330     3.6155     4.0470 
   H  31    4.4127     3.3829     0.9062     5.4919     5.6147     6.0190 
   H  32    3.6464     2.6252     1.7470     4.7306     5.1295     5.3787 
   H  33    2.9979     2.0180     2.5370     4.0692     4.6879     4.8059 
   H  34    2.2286     1.2898     3.2709     3.2916     4.0301     4.0633 
   H  35    1.4836     0.4945     3.8490     2.5661     3.2385     3.2796 
   H  36    4.3641     3.5984     3.1769     5.2274     4.4529     5.2649 
   H  37    5.0969     4.2642     2.8781     6.0021     5.2819     6.0821 
   H  38    5.5597     4.6430     2.2907     6.5312     5.9884     6.7193 
   H  39    5.6253     4.6443     1.5283     6.6533     6.3381     6.9684 
   H  40    3.6572     3.2937     4.7673     4.2212     2.9537     3.9342 
   H  41    3.6437     3.0679     3.9743     4.3814     3.4116     4.2863 
   H  42    4.6175     3.5863     0.6862     5.7001     5.8720     6.2542 
   H  43    4.3937     3.3858     1.3087     5.4730     5.9259     6.1574 
   H  44    3.5313     2.5157     1.8942     4.6140     5.0585     5.2814 
   H  45    2.9664     3.0774     5.8839     3.1508     1.5080     2.5773 
   H  46    3.4195     3.2969     5.4586     3.7865     2.2820     3.3276 
   H  47    0.6200     0.5272     4.7448     1.6817     2.6562     2.4872 
   H  48    0.6200     1.3252     5.4907     1.1539     2.6637     2.1702 
   H  49    1.6132     0.6200     3.7180     2.6799     3.0263     3.2376 
   H  50    1.4132     0.6200     4.0509     2.4637     3.3505     3.2734 
   H  51    0.5414     0.6199     4.8414     1.5913     2.6170     2.4150 
   H  52    1.1538     2.1209     6.3499     0.6200     2.4872     1.6818 
   H  53    1.6817     2.7120     6.9833     0.6199     2.1701     1.1539 
   H  54    2.7754     3.3484     6.9398     2.4336     0.6200     1.4962 
   H  55    6.0920     5.0729     1.0812     7.1566     7.0459     7.5845 
   H  56    6.8235     5.7972     1.5967     7.8963     7.8362     8.3561 
   H  57    9.0855     8.0564     3.8120    10.1705    10.2993    10.7369 
   H  58    9.1503     8.1331     4.0130    10.2320    10.5174    10.8732 
   H  59    8.2807     7.2661     3.1995     9.3613     9.6809    10.0147 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    2.6457     1.0000     0.0000 
   H  28    3.9418     5.6319     6.5831     0.0000 
   H  29    4.1242     5.8241     6.7687     0.2289     0.0000 
   H  30    3.8195     5.5345     6.3647     1.6710     1.6008     0.0000 
   H  31    1.8698     3.5507     4.3639     2.6230     2.7381     2.0010 
   H  32    2.7463     4.3170     5.0240     2.8748     2.9143     1.6376 
   H  33    3.5336     5.0632     5.7215     3.1286     3.1099     1.5731 
   H  34    4.2709     5.8352     6.5052     3.1672     3.0923     1.4964 
   H  35    4.8395     6.4695     7.1890     2.9894     2.8623     1.4256 
   H  36    3.6718     5.3069     6.2814     0.6059     0.8233     2.1310 
   H  37    3.1660     4.6985     5.6912     1.4128     1.6390     2.6884 
   H  38    2.3888     3.8515     4.8480     2.1163     2.3436     3.0059 
   H  39    1.5660     3.1083     4.0932     2.5904     2.8012     3.0265 
   H  40    5.4064     7.0869     8.0448     1.4666     1.3044     2.5728 
   H  41    4.6091     6.2946     7.2492     0.6683     0.5194     1.9991 
   H  42    1.6800     3.3249     4.1153     2.8942     3.0133     2.2565 
   H  43    2.2410     3.6631     4.3019     3.4664     3.5416     2.4104 
   H  44    2.8925     4.4492     5.1427     2.9324     2.9607     1.6192 
   H  45    6.6526     8.3746     9.2938     2.8082     2.5920     3.1848 
   H  46    6.1539     7.8538     8.7988     2.2236     2.0305     2.9878 
   H  47    5.7334     7.3666     8.0810     3.5272     3.3598     2.1671 
   H  48    6.4856     8.0919     8.7740     4.2789     4.1003     2.9651 
   H  49    4.6855     6.3620     7.1321     2.4913     2.3548     1.0205 
   H  50    5.0484     6.6444     7.3304     3.3512     3.2242     1.7727 
   H  51    5.8303     7.4625     8.1751     3.6038     3.4337     2.2596 
   H  52    7.3419     8.9593     9.6464     4.9060     4.7095     3.7383 
   H  53    7.9642     9.6141    10.3331     5.2254     5.0137     4.2511 
   H  54    7.7899     9.5219    10.3985     4.1229     3.8965     4.0710 
   H  55    0.6200     2.1829     3.1512     3.4513     3.6470     3.5470 
   H  56    0.6200     1.4156     2.4059     4.2400     4.4387     4.3109 
   H  57    2.9082     1.1766     0.6200     6.7861     6.9825     6.7076 
   H  58    3.2380     1.6201     0.6201     7.1796     7.3617     6.9022 
   H  59    2.5121     1.1767     0.6200     6.4338     6.6064     6.0661 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.0031     0.0000 
   H  33    1.7883     0.7971     0.0000 
   H  34    2.4581     1.5278     0.7847     0.0000 
   H  35    2.9759     2.1653     1.5278     0.7970     0.0000 
   H  36    2.6223     3.0749     3.4560     3.6040     3.5129     0.0000 
   H  37    2.5516     3.2418     3.7756     4.0711     4.1121     0.8294 
   H  38    2.2244     3.1006     3.7640     4.2101     4.4079     1.6106 
   H  39    1.6983     2.6771     3.4236     3.9911     4.3335     2.2066 
   H  40    4.0307     4.1002     4.1455     3.9300     3.4660     1.8233 
   H  41    3.2575     3.4085     3.5518     3.4573     3.1294     1.0879 
   H  42    0.2791     1.0878     1.8848     2.5979     3.1630     2.8726 
   H  43    1.0129     0.7966     1.4196     2.2036     2.9108     3.5601 
   H  44    1.1573     0.1545     0.6451     1.3883     2.0480     3.1585 
   H  45    5.0440     4.8215     4.6052     4.1327     3.4433     3.2969 
   H  46    4.6707     4.6019     4.5179     4.1677     3.5759     2.6385 
   H  47    3.8670     3.0593     2.3877     1.6127     0.8972     4.1007 
   H  48    4.6271     3.7750     3.0529     2.2688     1.6542     4.8632 
   H  49    2.8183     2.1454     1.6650     1.0965     0.5206     3.0318 
   H  50    3.2011     2.3276     1.6143     0.8309     0.3620     3.8721 
   H  51    3.9640     3.1541     2.4780     1.7009     0.9933     4.1802 
   H  52    5.4780     4.6428     3.9255     3.1413     2.5025     5.5055 
   H  53    6.0944     5.3115     4.6278     3.8448     3.1472     5.8313 
   H  54    6.0543     5.6331     5.2346     4.6024     3.8176     4.6598 
   H  55    1.7499     2.7267     3.5230     4.2080     4.6956     3.1302 
   H  56    2.4238     3.3406     4.1331     4.8582     5.3992     3.8954 
   H  57    4.7181     5.4495     6.1750     6.9543     7.6113     6.4379 
   H  58    4.9030     5.5082     6.1759     6.9604     7.6668     6.8894 
   H  59    4.0739     4.6426     5.3018     6.0861     6.7972     6.1836 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8637     0.0000 
   H  39    1.6105     0.8294     0.0000 
   H  40    2.5980     3.4278     4.0124     0.0000 
   H  41    1.9061     2.6951     3.2340     0.7983     0.0000 
   H  42    2.7529     2.3548     1.7483     4.3078     3.5325     0.0000 
   H  43    3.5580     3.2230     2.6212     4.7838     4.0532     0.8768 
   H  44    3.3552     3.2376     2.8273     4.1219     3.4469     1.2400 
   H  45    4.1108     4.9016     5.3923     1.5715     2.2090     5.3203 
   H  46    3.4250     4.2478     4.8052     0.8295     1.5715     4.9498 
   H  47    4.7816     5.1700     5.1662     3.6599     3.5111     4.0586 
   H  48    5.5632     5.9668     5.9613     4.2603     4.2055     4.8061 
   H  49    3.6676     4.0253     4.0277     2.9538     2.6097     3.0373 
   H  50    4.4610     4.7332     4.6246     3.8021     3.4862     3.3685 
   H  51    4.8666     5.2612     5.2615     3.7068     3.5753     4.1553 
   H  52    6.2475     6.7121     6.7595     4.6610     4.7380     5.6643 
   H  53    6.6121     7.1494     7.2727     4.7561     4.9616     6.2976 
   H  54    5.4863     6.2391     6.6532     3.0108     3.5834     6.3187 
   H  55    2.5743     1.7764     0.9643     4.9041     4.1124     1.6435 
   H  56    3.2853     2.4445     1.6932     5.6861     4.8978     2.2604 
   H  57    5.7921     4.9330     4.2314     8.2335     7.4451     4.4855 
   H  58    6.3078     5.4665     4.7070     8.6436     7.8467     4.6461 
   H  59    5.6568     4.8416     4.0463     7.9005     7.1022     3.8106 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    5.5930     4.7943     0.0000 
   H  46    5.3350     4.5999     0.7982     0.0000 
   H  47    3.7926     2.9384     3.2327     3.5622     0.0000 
   H  48    4.4723     3.6443     3.5781     4.0393     0.7982     0.0000 
   H  49    2.9328     2.0565     3.0364     3.1031     1.1468     1.9451 
   H  50    3.0308     2.1966     3.6902     3.8737     0.7932     1.4478 
   H  51    3.8851     3.0325     3.2389     3.5887     0.0971     0.7057 
   H  52    5.3449     4.5139     3.7027     4.2946     1.6134     0.8728 
   H  53    6.0407     5.1905     3.5766     4.2637     2.2523     1.6134 
   H  54    6.4291     5.5714     1.4482     2.2429     3.2694     3.2790 
   H  55    2.3864     2.8802     6.2142     5.6745     5.5746     6.3497 
   H  56    2.8598     3.4893     7.0103     6.4636     6.2883     7.0509 
   H  57    4.7603     5.5761     9.5429     9.0096     8.5073     9.2196 
   H  58    4.7608     5.6192     9.8716     9.3906     8.5528     9.2260 
   H  59    3.8886     4.7508     9.0803     8.6277     7.6812     8.3507 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2399     0.8768     0.0000 
   H  52    2.7326     2.3178     1.5162     0.0000 
   H  53    3.2896     3.0140     2.1580     0.7983     0.0000 
   H  54    3.5697     3.9481     3.2328     3.0528     2.6445     0.0000 
   H  55    4.4796     4.9395     5.6717     7.1878     7.7688     7.4085 
   H  56    5.2164     5.6220     6.3854     7.9005     8.5042     8.2040 
   H  57    7.5215     7.7722     8.6026    10.0899    10.7584    10.6981 
   H  58    7.6364     7.7899     8.6456    10.0987    10.8014    10.9526 
   H  59    6.7771     6.9160     7.7737     9.2233     9.9285    10.1281 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    0.7971     0.0000 
   H  57    3.3355     2.5475     0.0000 
   H  58    3.7600     3.0232     0.8769     0.0000 
   H  59    3.0829     2.4200     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2934720582
   O   2   -0.4571220120
   O   3   -0.2926821137
   O   4   -0.2511542020
   C   5   -0.0318498099
   C   6   -0.0193569401
   C   7   -0.0337884964
   C   8   -0.0287968698
   C   9   -0.0072004728
   C  10    0.0265770810
   C  11   -0.0464309802
   C  12   -0.0486421600
   C  13   -0.0487792645
   C  14   -0.0426040765
   C  15   -0.0459426180
   C  16   -0.0586552956
   C  17   -0.0600629801
   C  18   -0.0305486513
   C  19   -0.0366506724
   C  20   -0.0555581082
   C  21    0.1740470557
   C  22    0.0106569290
   C  23   -0.0194493944
   C  24    0.1560985142
   C  25    0.1504091484
   C  26    0.3043436411
   C  27    0.0332429219
   H  28    0.0308979893
   H  29    0.0306634364
   H  30    0.0311857030
   H  31    0.0383871082
   H  32    0.0270883922
   H  33    0.0270883922
   H  34    0.0268459289
   H  35    0.0268459289
   H  36    0.0268386989
   H  37    0.0268386989
   H  38    0.0272223745
   H  39    0.0272223745
   H  40    0.0271135321
   H  41    0.0271135321
   H  42    0.0235348517
   H  43    0.0235348517
   H  44    0.0235348517
   H  45    0.0310354131
   H  46    0.0310354131
   H  47    0.0277758514
   H  48    0.0277758514
   H  49    0.0238203582
   H  50    0.0238203582
   H  51    0.0238203582
   H  52    0.0345148883
   H  53    0.0345148883
   H  54    0.0651991133
   H  55    0.0778135126
   H  56    0.0778135126
   H  57    0.0341585738
   H  58    0.0341585738
   H  59    0.0341585738


BOND ANGLES
  25    2   26   C3   O3   C2    119.996
   6    5    7   C3   C3   C3    120.001
   6    5   13   C3   C3   C3    107.850
   6    5   28   C3   C3   HC    173.929
   7    5   13   C3   C3   C3    132.149
   7    5   28   C3   C3   HC     66.071
  13    5   28   C3   C3   HC     66.079
   5    6   10   C3   C3   C3    107.855
   5    6   11   C3   C3   C3    120.001
   5    6   16   C3   C3   C3    179.974
  10    6   11   C3   C3   C3    132.144
  10    6   16   C3   C3   C3     72.145
  11    6   16   C3   C3   C3     59.999
   5    7    8   C3   C3   C3    120.001
   5    7   15   C3   C3   C3    119.121
   5    7   29   C3   C3   HC     59.561
   8    7   15   C3   C3   C3    120.878
   8    7   29   C3   C3   HC    179.562
  15    7   29   C3   C3   HC     59.560
   7    8    9   C3   C3   C3    120.888
   7    8   12   C3   C3   C3    119.998
   7    8   30   C3   C3   HC     59.995
   9    8   12   C3   C3   C3    119.114
   9    8   30   C3   C3   HC    179.117
  12    8   30   C3   C3   HC     60.003
   8    9   17   C3   C3   C2    119.554
   8    9   19   C3   C3   C3    119.559
   8    9   20   C3   C3   C3     60.444
  17    9   19   C2   C3   C3    120.887
  17    9   20   C2   C3   C3    179.974
  19    9   20   C3   C3   C3     59.114
   6   10   14   C3   C3   C3    108.092
   6   10   21   C3   C3   C2    125.957
   6   10   31   C3   C3   HC     62.973
  14   10   21   C3   C3   C2    125.951
  14   10   31   C3   C3   HC    171.065
  21   10   31   C2   C3   HC     62.984
   6   11   12   C3   C3   C3    120.001
   6   11   32   C3   C3   HC     80.006
   6   11   33   C3   C3   HC    160.003
  12   11   32   C3   C3   HC    159.993
  12   11   33   C3   C3   HC     79.996
  32   11   33   HC   C3   HC     79.997
   8   12   11   C3   C3   C3    119.998
   8   12   34   C3   C3   HC    160.004
   8   12   35   C3   C3   HC     80.006
  11   12   34   C3   C3   HC     79.998
  11   12   35   C3   C3   HC    159.996
  34   12   35   HC   C3   HC     79.998
   5   13   14   C3   C3   C3    108.101
   5   13   36   C3   C3   HC     83.968
   5   13   37   C3   C3   HC    167.935
  14   13   36   C3   C3   HC    167.931
  14   13   37   C3   C3   HC     83.963
  36   13   37   HC   C3   HC     83.967
  10   14   13   C3   C3   C3    108.101
  10   14   38   C3   C3   HC    167.927
  10   14   39   C3   C3   HC     83.968
  13   14   38   C3   C3   HC     83.971
  13   14   39   C3   C3   HC    167.931
  38   14   39   HC   C3   HC     83.959
   7   15   18   C3   C3   C3    119.560
   7   15   40   C3   C3   HC    160.285
   7   15   41   C3   C3   HC     80.145
  18   15   40   C3   C3   HC     80.155
  18   15   41   C3   C3   HC    160.295
  40   15   41   HC   C3   HC     80.140
   6   16   42   C3   C3   HC     90.000
   6   16   43   C3   C3   HC    179.974
   6   16   44   C3   C3   HC     90.000
  42   16   43   HC   C3   HC     90.000
  42   16   44   HC   C3   HC    179.974
  43   16   44   HC   C3   HC     90.000
   9   17   18   C3   C2   C3    119.559
   9   17   23   C3   C2   C2    120.881
  18   17   23   C3   C2   C2    119.560
  15   18   17   C3   C3   C2    119.561
  15   18   45   C3   C3   HC    160.291
  15   18   46   C3   C3   HC     80.151
  17   18   45   C2   C3   HC     80.148
  17   18   46   C2   C3   HC    160.288
  45   18   46   HC   C3   HC     80.140
   9   19   22   C3   C3   C3    119.554
   9   19   47   C3   C3   HC     80.146
   9   19   48   C3   C3   HC    160.297
  22   19   47   C3   C3   HC    160.299
  22   19   48   C3   C3   HC     80.149
  47   19   48   HC   C3   HC     80.151
   9   20   49   C3   C3   HC     90.007
   9   20   50   C3   C3   HC    179.974
   9   20   51   C3   C3   HC     90.002
  49   20   50   HC   C3   HC     89.991
  49   20   51   HC   C3   HC    179.974
  50   20   51   HC   C3   HC     90.000
   1   21   10   O2   C2   C3    119.995
   1   21   25   O2   C2   C3    120.003
  10   21   25   C3   C2   C3    120.001
  19   22   24   C3   C3   C2    119.557
  19   22   52   C3   C3   HC     80.140
  19   22   53   C3   C3   HC    160.295
  24   22   52   C2   C3   HC    160.303
  24   22   53   C2   C3   HC     80.148
  52   22   53   HC   C3   HC     80.155
  17   23   24   C2   C2   C2    119.562
  17   23   54   C2   C2   HC    120.219
  24   23   54   C2   C2   HC    120.218
   3   24   22   O2   C2   C3    120.213
   3   24   23   O2   C2   C2    120.229
  22   24   23   C3   C2   C2    119.558
   2   25   21   O3   C3   C2    119.996
   2   25   55   O3   C3   HC    160.009
   2   25   56   O3   C3   HC     80.008
  21   25   55   C2   C3   HC     79.995
  21   25   56   C2   C3   HC    159.996
  55   25   56   HC   C3   HC     80.001
   2   26    4   O3   C2   O2    120.003
   2   26   27   O3   C2   C3    120.001
   4   26   27   O2   C2   C3    119.995
  26   27   57   C2   C3   HC     90.003
  26   27   58   C2   C3   HC    179.974
  26   27   59   C2   C3   HC     90.006
  57   27   58   HC   C3   HC     90.003
  57   27   59   HC   C3   HC    179.974
  58   27   59   HC   C3   HC     89.988


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


CHIRAL ATOMS
   4   26   27   59    179.974
   4   26   27   59    179.974
   4   26   27   59    179.974
   4   26   27   59    179.974
   4   26   27   59    179.974
   4   26   27   59    179.974