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(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol ID: AN-45971
CAS:566-58-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](O)CC4)C)CC2)CC1)C)C	164674
FORMULA: C21H36O2
MASS: 320.5093
EXACT MASS: 320.2715304
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    8.8639     0.0000 
   C   3    4.2883     4.7858     0.0000 
   C   4    3.3251     5.7704     1.0000     0.0000 
   C   5    4.6690     4.1971     1.0000     1.7320     0.0000 
   C   6    2.6708     6.1969     1.7320     1.0000     2.0000     0.0000 
   C   7    5.7097     3.1554     1.7760     2.6902     1.0417     3.0415 
   C   8    6.3205     2.7889     2.0694     3.0693     1.8002     3.6767 
   C   9    1.7321     7.1733     2.5575     1.6117     2.9791     0.9941 
   C  10    4.2280     4.7666     1.7320     2.0000     1.0000     1.7320 
   C  11    3.2470     5.7544     2.0000     1.7320     1.7320     1.0000 
   C  12    5.0540     4.5718     1.0416     1.7603     1.7760     2.6798 
   C  13    3.0519     6.5758     1.8227     0.9941     2.6955     1.6117 
   C  14    6.0329     3.6451     1.8002     2.7088     2.0694     3.5322 
   C  15    2.0846     7.3784     2.5961     1.6094     3.2999     1.6094 
   C  16    6.2826     2.7889     2.7597     3.5694     1.8378     3.6913 
   C  17    2.2825     6.7459     2.6457     2.0000     2.6457     1.0000 
   C  18    7.3942     1.8082     3.1543     4.1543     2.7996     4.7386 
   C  19    5.2525     3.7537     2.0281     2.6801     1.0282     2.6826 
   C  20    1.0000     7.9232     3.4782     2.5818     3.7443     1.7763 
   C  21    7.3614     1.8081     3.6509     4.5413     2.8243     4.7502 
   C  22    7.8640     1.0000     3.8083     4.7851     3.1971     5.1969 
   C  23    1.7320     7.8299     3.7900     3.0568     3.7927     2.0845 
   H  24    4.1242     5.3870     0.8500     0.9280     1.8500     1.9235 
   H  25    3.9417     5.6144     1.0164     0.8500     2.0085     1.8474 
   H  26    3.8195     5.0470     0.9341     1.0828     0.8500     1.1500 
   H  27    6.8888     2.7680     2.6030     3.5719     2.5670     4.3076 
   H  28    1.1191     7.9820     3.2838     2.2921     3.8000     1.8386 
   H  29    4.2709     5.0108     2.3451     2.5068     1.5967     2.0295 
   H  30    4.8395     4.2398     2.0295     2.5068     1.0812     2.3451 
   H  31    2.7464     6.3624     2.5068     2.0295     2.3450     1.0812 
   H  32    3.5336     5.7675     2.5068     2.3450     2.0295     1.5967 
   H  33    5.4064     4.7617     1.6387     2.2140     2.3901     3.1852 
   H  34    4.6091     5.1902     1.1173     1.4462     2.0633     2.4379 
   H  35    3.6718     6.2017     1.6048     1.1150     2.5790     1.9966 
   H  36    3.1661     7.0255     2.3524     1.6056     3.2737     2.1923 
   H  37    6.6526     3.2850     2.4124     3.3287     2.5785     4.1438 
   H  38    6.1539     4.0757     2.0981     2.8770     2.5712     3.7897 
   H  39    2.3888     7.6870     2.9160     1.9925     3.7237     2.1908 
   H  40    1.5660     7.9576     3.1878     2.1908     3.8334     1.9925 
   H  41    5.7334     3.4089     2.5128     3.2038     1.5217     3.1964 
   H  42    6.4856     2.9620     3.2628     3.9954     2.2912     3.9855 
   H  43    1.6800     7.2511     2.9083     2.0939     3.0874     1.1766 
   H  44    2.2410     7.1355     3.2380     2.6200     3.1407     1.6200 
   H  45    2.8925     6.2613     2.5121     2.0939     2.2883     1.1766 
   H  46    8.0015     1.5037     3.7438     4.7422     3.4194     5.3513 
   H  47    7.3961     2.2687     3.1088     4.0929     2.9530     4.7847 
   H  48    4.6855     4.2274     1.5150     2.0726     0.5640     2.0783 
   H  49    5.0483     4.2021     2.3900     2.8554     1.4299     2.6319 
   H  50    5.8303     3.3284     2.5884     3.2922     1.6017     3.2928 
   H  51    0.8743     8.4143     4.0679     3.1926     4.2678     2.3460 
   H  52    7.3419     2.2686     3.9040     4.7227     2.9915     4.8036 
   H  53    7.9642     1.5037     4.2630     5.1602     3.4442     5.3640 
   H  54    8.1821     0.8755     4.2594     5.2105     3.5526     5.5349 
   H  55    1.5200     8.4496     4.3577     3.5716     4.4040     2.6323 
   H  56    2.2900     7.8358     4.0955     3.4654     3.9516     2.4672 
   H  57    2.1114     7.2102     3.2415     2.5886     3.1848     1.5906 
   H  58    0.6200     9.3387     4.8434     3.8990     5.1588     3.1782 
   H  59    9.1820     0.6199     5.2125     6.1789     4.5433     6.5315 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0416     0.0000 
   C   9    4.0196     4.5907     0.0000 
   C  10    1.7604     2.7088     2.6955     0.0000 
   C  11    2.6799     3.5322     1.8227     1.0000     0.0000 
   C  12    2.0693     1.8002     3.3655     2.6902     3.0415     0.0000 
   C  13    3.5939     3.8053     1.6094     2.9791     2.5575     2.1807 
   C  14    1.8001     1.0416     4.3177     3.0693     3.6767     1.0417 
   C  15    4.2916     4.6549     0.9940     3.2999     2.5961     3.1354 
   C  16    1.0851     1.8500     4.6843     2.0647     3.0639     3.1542 
   C  17    3.6421     4.4289     1.1742     2.0000     1.0000     3.6421 
   C  18    1.8500     1.0850     5.6671     3.6103     4.5103     2.7917 
   C  19    1.0000     2.0417     3.6713     1.0349     2.0349     2.7062 
   C  20    4.7781     5.4528     1.0000     3.2418     2.2532     4.3421 
   C  21    1.8751     2.1555     5.7443     3.1493     4.1487     3.8200 
   C  22    2.1555     1.8750     6.1739     3.7859     4.7672     3.6752 
   C  23    4.7681     5.5836     1.7320     3.0636     2.0895     4.7635 
   H  24    2.5490     2.6008     2.4692     2.5022     2.5298     0.9541 
   H  25    2.7529     2.8289     2.3141     2.5932     2.5326     1.1697 
   H  26    1.8916     2.5751     2.1320     0.9341     1.0828     1.9719 
   H  27    1.8916     0.8500     5.1598     3.5195     4.2860     1.9908 
   H  28    4.8357     5.3469     0.8501     3.5450     2.6528     3.9771 
   H  29    2.2030     3.2097     2.9036     0.6200     1.0813     3.3102 
   H  30    1.4309     2.4601     3.3146     0.6200     1.5968     2.8551 
   H  31    3.2997     4.1446     1.5645     1.5967     0.6199     3.5371 
   H  32    2.8385     3.7861     2.3101     1.0812     0.6199     3.5408 
   H  33    2.5785     2.0981     3.7725     3.3101     3.6295     0.6200 
   H  34    2.5711     2.4124     2.9775     2.8477     2.9920     0.6200 
   H  35    3.3571     3.4131     2.1908     3.0651     2.8394     1.6840 
   H  36    4.1270     4.2380     1.9925     3.5979     3.1606     2.5111 
   H  37    2.0979     1.1172     4.9375     3.5692     4.2427     1.6387 
   H  38    2.4124     1.6388     4.4785     3.5631     4.0707     1.1174 
   H  39    4.6704     4.9200     1.6056     3.8334     3.1878     3.2735 
   H  40    4.8459     5.2540     1.1149     3.7237     2.9160     3.7553 
   H  41    1.1539     2.1344     4.1805     1.5059     2.4937     3.0993 
   H  42    1.6818     2.4641     4.9644     2.2740     3.2386     3.7410 
   H  43    4.1140     4.8255     0.7680     2.5558     1.5679     3.8344 
   H  44    4.0936     4.9396     1.6203     2.3715     1.4158     4.2474 
   H  45    3.2207     4.0882     1.7136     1.4955     0.5572     3.5490 
   H  46    2.4640     1.6816     6.2722     4.2238     5.1296     3.2987 
   H  47    2.1343     1.1538     5.6643     3.8552     4.6850     2.5516 
   H  48    1.1766     2.1337     3.0710     0.5844     1.5304     2.3401 
   H  49    1.6200     2.6617     3.5808     0.9046     1.8054     3.1959 
   H  50    1.1767     2.1337     4.2773     1.6030     2.5900     3.1528 
   H  51    5.2889     6.0088     1.6201     3.6776     2.6776     4.9523 
   H  52    2.1702     2.6563     5.7911     3.1177     4.0967     4.2107 
   H  53    2.4873     2.6637     6.3579     3.7426     4.7394     4.3869 
   H  54    2.5276     2.4294     6.5242     4.0132     5.0113     4.2209 
   H  55    5.3856     6.1901     2.1115     3.6834     2.7083     5.3070 
   H  56    4.8662     5.7512     2.2901     3.1134     2.2202     5.1064 
   H  57    4.1513     4.9805     1.5201     2.4438     1.4716     4.2412 
   H  58    6.1937     6.8513     2.2901     4.6380     3.6408     5.6421 
   H  59    3.5106     3.2843     7.5192     5.0122     6.0109     5.0828 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.2206     0.0000 
   C  15    0.9940     4.1648     0.0000 
   C  16    4.5296     2.7996     5.1179     0.0000 
   C  17    2.4914     4.4288     2.1425     4.0634     0.0000 
   C  18    4.8737     1.8377     5.7373     2.1555     5.4453     0.0000 
   C  19    3.6683     2.7114     4.1641     1.0313     3.0348     2.7604 
   C  20    2.5787     5.2660     1.7763     5.3028     1.2825     6.5116 
   C  21    5.4655     3.1972     6.1240     1.0850     5.1484     1.8751 
   C  22    5.6125     2.8242     6.3944     1.8750     5.7550     1.0850 
   C  23    3.3234     5.5816     2.6707     5.0937     1.1602     6.5889 
   H  24    1.2364     1.9878     2.1813     3.5781     2.9220     3.6543 
   H  25    1.0125     2.2083     1.9704     3.7685     2.8466     3.8832 
   H  26    2.0747     2.6052     2.5268     2.5992     1.8634     3.6156 
   H  27    4.1586     0.9572     5.0838     2.6231     5.1335     0.9856 
   H  28    1.9332     4.9780     0.9710     5.5297     1.8728     6.4302 
   H  29    3.4519     3.6572     3.6387     2.2286     1.9884     4.0302 
   H  30    3.4999     3.0207     3.8922     1.4836     2.5913     3.2385 
   H  31    2.6824     4.2421     2.4828     3.6464     0.4682     5.1295 
   H  32    3.1755     4.0730     3.1597     2.9980     1.2647     4.6880 
   H  33    2.4068     1.1173     3.3981     3.6571     4.1701     2.9537 
   H  34    1.6329     1.6387     2.6162     3.6436     3.4345     3.4116 
   H  35    0.6201     2.7209     1.6057     4.3641     2.9547     4.4529 
   H  36    0.6201     3.5442     1.1150     5.0969     3.0057     5.2819 
   H  37    3.8180     0.6199     4.7728     2.9663     5.0260     1.5080 
   H  38    3.2039     0.6200     4.1870     3.4196     4.7377     2.2821 
   H  39    1.1149     4.3151     0.6200     5.5597     2.7621     5.9885 
   H  40    1.6056     4.7835     0.6200     5.6253     2.2673     6.3381 
   H  41    4.1897     2.9530     4.6906     0.6200     3.4884     2.6563 
   H  42    4.9771     3.4194     5.4887     0.6200     4.2197     2.6638 
   H  43    2.3277     4.7081     1.7543     4.6175     0.6200     5.8721 
   H  44    3.0739     5.0045     2.6143     4.3937     0.6200     5.9260 
   H  45    2.7865     4.2227     2.6214     3.5314     0.6200     5.0586 
   H  46    5.4263     2.2911     6.3118     2.6637     6.0651     0.6199 
   H  47    4.7116     1.5216     5.6264     2.6563     5.5710     0.6200 
   H  48    3.0649     2.5714     3.5441     1.6133     2.5185     3.0263 
   H  49    3.8465     3.3022     4.2042     1.4133     2.7750     3.3506 
   H  50    4.2765     2.9765     4.7841     0.5415     3.5842     2.6171 
   H  51    3.1893     5.8626     2.3460     5.7406     1.6776     7.0557 
   H  52    5.6830     3.6892     6.2630     1.1538     5.0838     2.4873 
   H  53    6.0805     3.6971     6.7440     1.6817     5.7373     2.1701 
   H  54    6.0792     3.4138     6.8165     1.9782     6.0100     1.7049 
   H  55    3.7198     6.1558     2.9528     5.7100     1.7612     7.2023 
   H  56    3.8439     5.8551     3.2562     5.0599     1.4714     6.7116 
   H  57    3.0039     5.0185     2.5131     4.4784     0.5992     5.9770 
   H  58    3.6681     6.6071     2.7043     6.7026     2.6456     7.9167 
   H  59    7.0233     4.1937     7.7878     2.9665     7.0100     2.3705 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.2716     0.0000 
   C  21    2.1149     6.3848     0.0000 
   C  22    2.7880     6.9249     1.0850     0.0000 
   C  23    4.0832     1.0000     6.1735     6.8487     0.0000 
   H  24    2.8781     3.4629     4.4131     4.4443     3.9836     0.0000 
   H  25    3.0353     3.3127     4.6220     4.6695     3.8770     0.2289 
   H  26    1.6398     2.9025     3.6330     4.0470     3.0233     1.6009 
   H  27    2.8916     6.0742     2.6858     2.0587     6.2936     2.9222 
   H  28    4.5199     0.9747     6.5851     6.9845     1.9686     3.0345 
   H  29    1.2897     3.2709     3.2916     4.0633     2.9025     3.0924 
   H  30    0.4944     3.8489     2.5661     3.2796     3.6104     2.8623 
   H  31    2.6250     1.7470     4.7305     5.3786     1.4718     2.9142 
   H  32    2.0179     2.5369     4.0692     4.8059     2.1179     3.1099 
   H  33    3.2936     4.7672     4.2212     3.9342     5.2649     1.3044 
   H  34    3.0679     3.9742     4.3814     4.2863     4.5026     0.5194 
   H  35    3.5984     3.1769     5.2274     5.2649     3.8727     0.8232 
   H  36    4.2641     2.8781     6.0021     6.0820     3.7226     1.6389 
   H  37    3.0774     5.8838     3.1508     2.5773     6.1823     2.5920 
   H  38    3.2970     5.4585     3.7867     3.3277     5.8702     2.0306 
   H  39    4.6429     2.2906     6.5312     6.7193     3.2337     2.3435 
   H  40    4.6442     1.5282     6.6533     6.9684     2.5121     2.8012 
   H  41    0.5273     4.7447     1.6817     2.4872     4.4933     3.3598 
   H  42    1.3253     5.4907     1.1539     2.1702     5.1707     4.1004 
   H  43    3.5863     0.6861     5.7001     6.2542     1.0000     3.0133 
   H  44    3.3857     1.3088     5.4730     6.1574     0.7008     3.5416 
   H  45    2.5156     1.8942     4.6140     5.2814     1.5687     2.9607 
   H  46    3.3505     7.1258     2.1701     1.1538     7.2088     4.1963 
   H  47    3.1132     6.5589     2.4873     1.6817     6.7284     3.4755 
   H  48    0.6200     3.7179     2.6800     3.2376     3.6172     2.3547 
   H  49    0.6200     4.0507     2.4638     3.2735     3.7307     3.2242 
   H  50    0.6200     4.8414     1.5913     2.4150     4.5858     3.4338 
   H  51    4.7124     0.6201     6.8255     7.4201     0.8742     4.0806 
   H  52    2.1210     6.3499     0.6200     1.6818     6.0434     4.7096 
   H  53    2.7120     6.9832     0.6199     1.1539     6.7414     5.0138 
   H  54    2.9829     7.2208     0.9440     0.6200     7.0647     4.9442 
   H  55    4.7018     1.1766     6.7884     7.4687     0.6200     4.4899 
   H  56    4.0866     1.6200     6.1214     6.8745     0.6200     4.3907 
   H  57    3.4650     1.1766     5.5597     6.2287     0.6200     3.5140 
   H  58    5.6717     1.4158     7.7866     8.3406     1.8396     4.7210 
   H  59    3.9802     8.2218     1.8988     1.4158     8.0591     5.8600 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6711     0.0000 
   H  27    3.1469     3.2707     0.0000 
   H  28    2.8431     2.9601     5.8615     0.0000 
   H  29    3.1673     1.4964     4.0426     3.7330     0.0000 
   H  30    2.9894     1.4255     3.3048     4.1643     0.7971     0.0000 
   H  31    2.8747     1.6375     4.8863     2.3169     1.5278     2.1652 
   H  32    3.1285     1.5730     4.5867     3.0976     0.7847     1.5278 
   H  33    1.4667     2.5728     2.0338     4.3022     3.9300     3.4658 
   H  34    0.6684     1.9991     2.5951     3.5075     3.4573     3.1292 
   H  35    0.6058     2.1310     3.6742     2.5531     3.6041     3.5128 
   H  36    1.4126     2.6884     4.4994     2.0728     4.0711     4.1120 
   H  37    2.8083     3.1848     0.5225     5.5955     4.1327     3.4432 
   H  38    2.2237     2.9879     1.3077     5.0642     4.1678     3.5759 
   H  39    2.1162     3.0059     5.2608     1.3667     4.2101     4.4078 
   H  40    2.5903     3.0265     5.6994     0.5606     3.9911     4.3334 
   H  41    3.5272     2.1671     2.9672     5.0302     1.6127     0.8972 
   H  42    4.2790     2.9651     3.2175     5.8145     2.2688     1.6543 
   H  43    2.8941     2.2565     5.4789     1.2950     2.5979     3.1629 
   H  44    3.4664     2.4104     5.6737     2.1425     2.2036     2.9108 
   H  45    2.9325     1.6192     4.8430     2.4711     1.3883     2.0480 
   H  46    4.4246     4.2327     1.3475     7.0260     4.6297     3.8349 
   H  47    3.7015     3.7103     0.5647     6.3849     4.3350     3.5643 
   H  48    2.4912     1.0204     2.9553     3.9168     1.0965     0.5206 
   H  49    3.3512     1.7726     3.5116     4.4273     0.8308     0.3620 
   H  50    3.6039     2.2596     2.9594     5.1270     1.7009     0.9934 
   H  51    3.9323     3.4401     6.6536     1.4477     3.6207     4.2651 
   H  52    4.9061     3.7383     3.2587     6.6402     3.1413     2.5026 
   H  53    5.2255     4.2511     3.0812     7.2003     3.8448     3.1472 
   H  54    5.1655     4.3931     2.6759     7.3518     4.2062     3.4559 
   H  55    4.3658     3.6221     6.8884     2.1094     3.5100     4.2273 
   H  56    4.3070     3.2540     6.5036     2.5872     2.8318     3.5967 
   H  57    3.4309     2.4352     5.7042     2.0175     2.3017     2.9948 
   H  58    4.5437     4.3148     7.4464     1.7372     4.6120     5.2362 
   H  59    6.0850     5.3872     3.3473     8.3433     5.1884     4.4488 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    4.1001     4.1454     0.0000 
   H  34    3.4084     3.5516     0.7983     0.0000 
   H  35    3.0749     3.4559     1.8232     1.0878     0.0000 
   H  36    3.2418     3.7755     2.5979     1.9060     0.8294     0.0000 
   H  37    4.8214     4.6051     1.5715     2.2090     3.2968     4.1108 
   H  38    4.6019     4.5179     0.8295     1.5715     2.6384     3.4249 
   H  39    3.1005     3.7639     3.4278     2.6951     1.6106     0.8638 
   H  40    2.6771     3.4235     4.0124     3.2340     2.2067     1.6106 
   H  41    3.0592     2.3877     3.6599     3.5111     4.1007     4.7817 
   H  42    3.7749     3.0529     4.2603     4.2055     4.8632     5.5633 
   H  43    1.0878     1.8847     4.3078     3.5325     2.8727     2.7530 
   H  44    0.7967     1.4195     4.7838     4.0532     3.5602     3.5581 
   H  45    0.1546     0.6450     4.1219     3.4469     3.1585     3.3553 
   H  46    5.7490     5.2993     3.3813     3.9142     4.9781     5.8072 
   H  47    5.2961     4.9348     2.5918     3.1586     4.2356     5.0618 
   H  48    2.1454     1.6650     2.9537     2.6096     3.0317     3.6675 
   H  49    2.3274     1.6143     3.8021     3.4861     3.8721     4.4610 
   H  50    3.1540     2.4781     3.7068     3.5753     4.1802     4.8666 
   H  51    2.1051     2.8499     5.3850     4.5929     3.7921     3.4588 
   H  52    4.6428     3.9256     4.6610     4.7380     5.5056     6.2475 
   H  53    5.3114     4.6278     4.7561     4.9616     5.8313     6.6121 
   H  54    5.6076     4.9759     4.5148     4.8229     5.7673     6.5739 
   H  55    2.0915     2.7256     5.7855     5.0089     4.3000     4.0508 
   H  56    1.6190     2.0690     5.6409     4.9047     4.3638     4.2800 
   H  57    0.8526     1.5201     4.7683     4.0284     3.5035     3.4750 
   H  58    3.0889     3.8461     6.0100     5.2119     4.2882     3.7845 
   H  59    6.6052     5.9631     5.3106     5.6967     6.6807     7.4975 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    4.9016     4.2478     0.0000 
   H  40    5.3923     4.8052     0.8294     0.0000 
   H  41    3.2327     3.5624     5.1700     5.1662     0.0000 
   H  42    3.5781     4.0394     5.9668     5.9613     0.7982     0.0000 
   H  43    5.3203     4.9498     2.3548     1.7483     4.0586     4.8061 
   H  44    5.5930     5.3350     3.2230     2.6212     3.7926     4.4723 
   H  45    4.7943     4.6000     3.2376     2.8273     2.9384     3.6443 
   H  46    1.8377     2.6360     6.5387     6.9177     3.2052     3.1135 
   H  47    1.0395     1.8377     5.8171     6.2397     3.0951     3.2053 
   H  48    3.0363     3.1031     4.0252     4.0276     1.1470     1.9452 
   H  49    3.6902     3.8738     4.7331     4.6245     0.7933     1.4479 
   H  50    3.2389     3.5889     5.2612     5.2615     0.0971     0.7057 
   H  51    6.4786     6.0694     2.8119     2.0043     5.1614     5.8791 
   H  52    3.7027     4.2947     6.7121     6.7595     1.6134     0.8728 
   H  53    3.5766     4.2638     7.1494     7.2727     2.2523     1.6134 
   H  54    3.1927     3.9341     7.1749     7.3735     2.5940     2.0948 
   H  55    6.7617     6.4202     3.4585     2.6699     5.1073     5.7754 
   H  56    6.4388     6.1931     3.8330     3.1274     4.4445     5.0621 
   H  57    5.6116     5.3355     3.1180     2.5025     3.8811     4.5701 
   H  58    7.2271     6.7478     2.9976     2.1804     6.1334     6.8629 
   H  59    3.8682     4.6514     8.1272     8.3527     3.5762     3.0129 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 
   H  46    6.4891     6.5453     5.6772     0.0000 
   H  47    5.9472     6.0900     5.2413     0.7983     0.0000 
   H  48    3.0372     2.9328     2.0565     3.6405     3.2756     0.0000 
   H  49    3.3684     3.0307     2.1965     3.9277     3.7258     0.8768 
   H  50    4.1553     3.8851     3.0325     3.1572     3.0698     1.2400 
   H  51    1.1838     1.4668     2.2352     7.6728     7.1277     4.1893 
   H  52    5.6643     5.3449     4.5139     2.7883     3.0943     2.7327 
   H  53    6.2976     6.0407     5.1905     2.3066     2.7883     3.2897 
   H  54    6.5406     6.3659     5.4982     1.7128     2.2985     3.5034 
   H  55    1.4777     1.3166     2.1883     7.8222     7.3316     4.2368 
   H  56    1.5273     0.8590     1.6633     7.3287     6.9045     3.6919 
   H  57    0.7650     0.1322     0.9496     6.5967     6.1287     2.9977 
   H  58    2.0912     2.4659     3.2240     8.5286     7.9439     5.1284 
   H  59    7.5417     7.3595     6.4941     2.1171     2.8673     4.5044 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    4.4313     5.2567     0.0000 
   H  52    2.3179     1.5162     6.7477     0.0000 
   H  53    3.0140     2.1580     7.4123     0.7983     0.0000 
   H  54    3.3849     2.5081     7.6864     1.3989     0.6740     0.0000 
   H  55    4.3399     5.1993     0.6950     6.6481     7.3529     7.6825 
   H  56    3.6576     4.5321     1.4157     5.9306     6.6627     7.0378 
   H  57    3.1256     3.9743     1.3471     5.4422     6.1316     6.4473 
   H  58    5.4160     6.2294     1.0000     7.7288     8.3800     8.6317 
   H  59    4.3620     3.4875     8.6868     2.2133     1.4161     1.0011 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 
   H  58    1.4245     2.2900     2.3470     0.0000 
   H  59    8.6760     8.0193     7.4426     9.6328     0.0000 



ATOMIC CHARGES
   O   1   -0.3917667205
   O   2   -0.3917766267
   C   3   -0.0343573849
   C   4   -0.0321869017
   C   5   -0.0322585784
   C   6   -0.0238106561
   C   7   -0.0259845462
   C   8   -0.0330299159
   C   9   -0.0095610045
   C  10   -0.0489343731
   C  11   -0.0467499027
   C  12   -0.0494039194
   C  13   -0.0490967223
   C  14   -0.0493575996
   C  15   -0.0470938941
   C  16   -0.0447737228
   C  17   -0.0589654654
   C  18   -0.0235132369
   C  19   -0.0590447325
   C  20    0.0557552583
   C  21   -0.0263361154
   C  22    0.0555424757
   C  23   -0.0386685483
   H  24    0.0306448061
   H  25    0.0308879947
   H  26    0.0308870695
   H  27    0.0306915520
   H  28    0.0330902709
   H  29    0.0268365084
   H  30    0.0268365084
   H  31    0.0270786847
   H  32    0.0270786847
   H  33    0.0268198037
   H  34    0.0268198037
   H  35    0.0268290924
   H  36    0.0268290924
   H  37    0.0268204390
   H  38    0.0268204390
   H  39    0.0268994190
   H  40    0.0268994190
   H  41    0.0271483654
   H  42    0.0271483654
   H  43    0.0235253050
   H  44    0.0235253050
   H  45    0.0235253050
   H  46    0.0292870708
   H  47    0.0292870708
   H  48    0.0235242858
   H  49    0.0235242858
   H  50    0.0235242858
   H  51    0.0593240836
   H  52    0.0290196753
   H  53    0.0290196753
   H  54    0.0593143284
   H  55    0.0254510324
   H  56    0.0254510324
   H  57    0.0254510324
   H  58    0.2097764854
   H  59    0.2097762551


BOND ANGLES
  20    1   58   C3   O3   HO    120.004
  22    2   59   C3   O3   HO    120.008
   4    3    5   C3   C3   C3    119.999
   4    3   12   C3   C3   C3    119.115
   4    3   24   C3   C3   HC     59.557
   5    3   12   C3   C3   C3    120.886
   5    3   24   C3   C3   HC    179.556
  12    3   24   C3   C3   HC     59.558
   3    4    6   C3   C3   C3    120.001
   3    4   13   C3   C3   C3    132.149
   3    4   25   C3   C3   HC     66.077
   6    4   13   C3   C3   C3    107.850
   6    4   25   C3   C3   HC    173.922
  13    4   25   C3   C3   HC     66.072
   3    5    7   C3   C3   C3    120.880
   3    5   10   C3   C3   C3    120.001
   3    5   26   C3   C3   HC     60.001
   7    5   10   C3   C3   C3    119.119
   7    5   26   C3   C3   HC    179.119
  10    5   26   C3   C3   HC     59.999
   4    6    9   C3   C3   C3    107.850
   4    6   11   C3   C3   C3    120.001
   4    6   17   C3   C3   C3    179.974
   9    6   11   C3   C3   C3    132.149
   9    6   17   C3   C3   C3     72.150
  11    6   17   C3   C3   C3     59.999
   5    7    8   C3   C3   C3    119.565
   5    7   16   C3   C3   C3    119.557
   5    7   19   C3   C3   C3     60.440
   8    7   16   C3   C3   C3    120.879
   8    7   19   C3   C3   C3    179.974
  16    7   19   C3   C3   C3     59.117
   7    8   14   C3   C3   C3    119.553
   7    8   18   C3   C3   C3    120.887
   7    8   27   C3   C3   HC    179.332
  14    8   18   C3   C3   C3    119.560
  14    8   27   C3   C3   HC     59.779
  18    8   27   C3   C3   HC     59.781
   6    9   15   C3   C3   C3    108.101
   6    9   20   C3   C3   C3    125.951
   6    9   28   C3   C3   HC    171.076
  15    9   20   C3   C3   C3    125.947
  15    9   28   C3   C3   HC     62.975
  20    9   28   C3   C3   HC     62.972
   5   10   11   C3   C3   C3    120.001
   5   10   29   C3   C3   HC    159.996
   5   10   30   C3   C3   HC     79.997
  11   10   29   C3   C3   HC     80.004
  11   10   30   C3   C3   HC    160.002
  29   10   30   HC   C3   HC     79.999
   6   11   10   C3   C3   C3    119.999
   6   11   31   C3   C3   HC     80.000
   6   11   32   C3   C3   HC    160.002
  10   11   31   C3   C3   HC    160.002
  10   11   32   C3   C3   HC     80.000
  31   11   32   HC   C3   HC     80.002
   3   12   14   C3   C3   C3    119.556
   3   12   33   C3   C3   HC    160.299
   3   12   34   C3   C3   HC     80.148
  14   12   33   C3   C3   HC     80.144
  14   12   34   C3   C3   HC    160.295
  33   12   34   HC   C3   HC     80.151
   4   13   15   C3   C3   C3    108.101
   4   13   35   C3   C3   HC     83.972
   4   13   36   C3   C3   HC    167.927
  15   13   35   C3   C3   HC    167.927
  15   13   36   C3   C3   HC     83.971
  35   13   36   HC   C3   HC     83.956
   8   14   12   C3   C3   C3    119.559
   8   14   37   C3   C3   HC     80.142
   8   14   38   C3   C3   HC    160.295
  12   14   37   C3   C3   HC    160.299
  12   14   38   C3   C3   HC     80.146
  37   14   38   HC   C3   HC     80.153
   9   15   13   C3   C3   C3    108.098
   9   15   39   C3   C3   HC    167.931
   9   15   40   C3   C3   HC     83.971
  13   15   39   C3   C3   HC     83.971
  13   15   40   C3   C3   HC    167.931
  39   15   40   HC   C3   HC     83.959
   7   16   21   C3   C3   C3    119.562
   7   16   41   C3   C3   HC     80.150
   7   16   42   C3   C3   HC    160.288
  21   16   41   C3   C3   HC    160.289
  21   16   42   C3   C3   HC     80.150
  41   16   42   HC   C3   HC     80.139
   6   17   43   C3   C3   HC     90.000
   6   17   44   C3   C3   HC    179.974
   6   17   45   C3   C3   HC     90.000
  43   17   44   HC   C3   HC     90.000
  43   17   45   HC   C3   HC    179.974
  44   17   45   HC   C3   HC     90.000
   8   18   22   C3   C3   C3    119.558
   8   18   46   C3   C3   HC    160.298
   8   18   47   C3   C3   HC     80.145
  22   18   46   C3   C3   HC     80.145
  22   18   47   C3   C3   HC    160.298
  46   18   47   HC   C3   HC     80.153
   7   19   48   C3   C3   HC     89.998
   7   19   49   C3   C3   HC    179.974
   7   19   50   C3   C3   HC     90.002
  48   19   49   HC   C3   HC     90.000
  48   19   50   HC   C3   HC    179.974
  49   19   50   HC   C3   HC     90.000
   1   20    9   O3   C3   C3    120.007
   1   20   23   O3   C3   C3    119.994
   1   20   51   O3   C3   HC     59.999
   9   20   23   C3   C3   C3    119.999
   9   20   51   C3   C3   HC    179.974
  23   20   51   C3   C3   HC     59.995
  16   21   22   C3   C3   C3    119.552
  16   21   52   C3   C3   HC     80.145
  16   21   53   C3   C3   HC    160.300
  22   21   52   C3   C3   HC    160.303
  22   21   53   C3   C3   HC     80.148
  52   21   53   HC   C3   HC     80.155
   2   22   18   O3   C3   C3    120.224
   2   22   21   O3   C3   C3    120.213
   2   22   54   O3   C3   HC     60.108
  18   22   21   C3   C3   C3    119.563
  18   22   54   C3   C3   HC    179.668
  21   22   54   C3   C3   HC     60.105
  20   23   55   C3   C3   HC     90.008
  20   23   56   C3   C3   HC    179.974
  20   23   57   C3   C3   HC     90.005
  55   23   56   HC   C3   HC     89.994
  55   23   57   HC   C3   HC    179.974
  56   23   57   HC   C3   HC     89.993


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


CHIRAL ATOMS
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026
  53   21   22   54      0.026