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2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid; sodium
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid; sodium ID: AN-3664
CAS:16409-34-0
Supplier:AN PharmaTech Co Ltd

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SMILES:[Na].O[C@@H]1[C@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@H](O)CC4)C)C1)CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C	6335826
FORMULA: C26H43NNaO5
MASS: 472.6131
EXACT MASS: 472.3038928
TOTAL SPIN: 2
INTERATOMIC DISTANCES

             Na   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Na   1    0.0000 
   O   2    7.6591     0.0000 
   O   3    6.1417     6.4202     0.0000 
   O   4    9.0577     5.0722    10.7773     0.0000 
   O   5   12.6573     7.7680    13.9966     3.6056     0.0000 
   O   6   12.4405     6.6399    13.0247     3.6055     1.7320     0.0000 
   N   7   10.4444     5.1362    11.3578     1.7320     2.6458     2.0000 
   C   8    6.1181     1.7320     6.1970     4.5921     7.8465     7.0554 
   C   9    5.1182     2.6457     5.7704     5.0829     8.5106     7.8561 
   C  10    4.6856     3.0000     4.7859     6.0803     9.4833     8.7697 
   C  11    5.3805     2.6457     4.1971     6.5847     9.8270     8.9530 
   C  12    5.2792     3.4922     3.1555     7.6249    10.8595     9.9530 
   C  13    6.5025     2.1709     7.1733     3.6056     6.9283     6.2450 
   C  14    6.6653     1.0000     5.7545     5.2417     8.2587     7.2820 
   C  15    6.3392     1.7320     4.7666     6.2137     9.2578     8.2593 
   C  16    4.4035     4.4242     2.7889     8.1472    11.5138    10.7143 
   C  17    4.9192     3.3393     6.5758     4.5433     8.0923     7.6300 
   C  18    3.6601     4.0415     4.5717     6.7024    10.2074     9.6093 
   C  19    5.8413     3.1209     7.3784     3.5672     7.1005     6.6486 
   C  20    3.4792     4.6536     3.6451     7.7281    11.2095    10.5552 
   C  21    6.2462     3.6432     2.7889     8.2566    11.3161    10.2727 
   C  22    7.1181     1.0000     6.7459     4.2825     7.2597     6.3119 
   C  23    7.4915     2.1370     7.9233     3.0000     6.0828     5.2915 
   C  24    4.6335     5.3422     1.8082     9.2313    12.5835    11.7509 
   C  25    6.1686     2.6748     3.7537     7.2299    10.2916     9.2737 
   C  26    6.4312     4.7067     1.8082     9.3293    12.4004    11.3442 
   C  27    5.7032     5.4624     1.0001     9.7784    13.0006    12.0448 
   C  28    7.9223     3.1016     8.8639     2.0000     5.1962     4.5826 
   C  29    8.1440     1.5384     7.8300     3.6055     6.2450     5.1961 
   C  30    8.9222     3.5319     9.6380     1.7320     4.3589     3.6055 
   C  31    9.4469     4.5308    10.5679     1.0000     3.4641     2.9999 
   C  32   11.0329     6.1183    12.2797     2.0000     1.7321     1.7320 
   C  33   12.0235     6.8035    13.0810     2.9999     1.0000     1.0000 
   H  34    4.2754     3.4792     5.6144     5.5373     9.0600     8.5192 
   H  35    4.1988     3.4983     5.3870     5.7482     9.2597     8.6950 
   H  36    5.6193     2.0791     5.0471     5.7372     8.9842     8.1405 
   H  37    6.8123     2.8573     7.9820     2.8030     6.2323     5.6977 
   H  38    7.0546     0.8743     5.5534     5.6955     8.5630     7.4864 
   H  39    6.9572     1.4156     5.0109     6.2709     9.1471     8.0531 
   H  40    6.4250     2.1829     4.2399     6.8288     9.8347     8.7941 
   H  41    3.7455     5.2122     2.7680     8.6356    12.0810    11.3624 
   H  42    4.3146     3.7156     6.2017     5.1244     8.6908     8.2489 
   H  43    4.7645     3.9010     7.0255     4.4162     8.0115     7.6823 
   H  44    3.0479     4.6278     4.7617     6.9449    10.4985     9.9854 
   H  45    3.6956     3.9755     5.1902     6.1760     9.7148     9.1874 
   H  46    5.5965     3.7406     7.6870     3.5531     7.1478     6.8442 
   H  47    6.3750     3.2671     7.9576     2.9472     6.4869     6.0777 
   H  48    3.3045     5.2050     3.2850     8.3387    11.8276    11.1739 
   H  49    2.8743     5.0651     4.0756     7.7472    11.2831    10.7190 
   H  50    6.4323     3.0283     3.4089     7.7195    10.7265     9.6631 
   H  51    6.8642     3.6619     2.9621     8.4789    11.4156    10.2951 
   H  52    7.1512     1.5679     7.2512     3.6777     6.7469     5.8905 
   H  53    7.7380     0.8743     7.1356     4.2001     6.9435     5.8891 
   H  54    7.1388     0.5572     6.2613     4.8911     7.7882     6.7639 
   H  55    8.1061     2.3410     8.4143     2.7431     5.5843     4.7101 
   H  56    4.6660     5.9550     1.5037     9.8242    13.1936    12.3699 
   H  57    4.0223     5.5760     2.2687     9.1688    12.5918    11.8373 
   H  58    5.9333     2.3164     4.2275     6.6494     9.7734     8.8119 
   H  59    6.7356     2.2435     4.2021     7.0455     9.9737     8.8829 
   H  60    6.4551     3.1165     3.3284     7.8166    10.8205     9.7530 
   H  61    7.0001     4.5336     2.2686     9.3310    12.2883    11.1634 
   H  62    6.8000     5.2541     1.5038     9.9374    12.9785    11.8937 
   H  63    6.3174     5.6213     0.8755    10.1271    13.2698    12.2495 
   H  64    8.0388     0.6200     6.2900     5.5957     8.1291     6.9085 
   H  65    7.3382     3.1906     8.5833     2.1943     5.6148     5.1245 
   H  66    8.0408     3.7173     9.3557     1.4332     4.8211     4.3997 
   H  67    8.6047     2.1231     8.4497     3.1879     5.6451     4.5762 
   H  68    8.5822     1.4168     7.8359     4.0601     6.4222     5.2330 
   H  69    7.7058     0.9973     7.2103     4.0750     6.8484     5.8161 
   H  70    9.5106     3.7213     9.9860     2.0295     4.0507     3.1102 
   H  71    8.8468     2.9714     9.1915     2.3450     4.8281     3.8981 
   H  72    6.7617     6.6039     0.6200    11.1234    14.2696    13.2386 
   H  73   10.7320     4.9782    11.3073     2.2901     2.8292     1.7732 
   H  74   10.4905     5.9358    11.9639     1.4332     2.1829     2.3450 
   H  75   11.2418     6.6630    12.7481     2.1944     1.4156     2.0295 
   H  76   13.2662     8.2131    14.4957     4.2100     0.6200     1.8396 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.2387     0.0000 
   C   9    5.9650     1.0000     0.0000 
   C  10    6.9132     1.7320     1.0000     0.0000 
   C  11    7.2019     2.0000     1.7320     1.0000     0.0000 
   C  12    8.2290     3.0415     2.6902     1.7760     1.0417     0.0000 
   C  13    4.3589     0.9941     1.6117     2.5575     2.9791     4.0196 
   C  14    5.6141     1.0000     1.7320     2.0000     1.7320     2.6799 
   C  15    6.6128     1.7320     2.0000     1.7320     1.0000     1.7604 
   C  16    8.9151     3.6767     3.0693     2.0694     1.8002     1.0416 
   C  17    5.6654     1.6118     0.9941     1.8227     2.6955     3.5939 
   C  18    7.6997     2.6799     1.7603     1.0416     1.7760     2.0692 
   C  19    4.6765     1.6094     1.6094     2.5961     3.2999     4.2916 
   C  20    8.6738     3.5322     2.7088     1.8002     2.0694     1.8001 
   C  21    8.6703     3.6913     3.5694     2.7597     1.8378     1.0851 
   C  22    4.6159     1.0000     2.0000     2.6457     2.6457     3.6421 
   C  23    3.4641     1.7763     2.5818     3.4782     3.7443     4.7781 
   C  24    9.9757     4.7386     4.1543     3.1543     2.7996     1.8500 
   C  25    7.6462     2.6826     2.6801     2.0281     1.0282     1.0000 
   C  26    9.7546     4.7502     4.5413     3.6509     2.8243     1.8751 
   C  27   10.3635     5.1969     4.7851     3.8083     3.1971     2.1555 
   C  28    2.6458     2.6707     3.3250     4.2882     4.6689     5.7096 
   C  29    3.6055     2.0845     3.0568     3.7900     3.7927     4.7681 
   C  30    1.7320     3.5072     4.2573     5.1910     5.4721     6.5019 
   C  31    1.0000     4.3906     5.0512     6.0197     6.3815     7.4191 
   C  32    1.0000     6.1173     6.7802     7.7514     8.1022     9.1370 
   C  33    1.7320     6.9706     7.6837     8.6395     8.9325     9.9578 
   H  34    6.5832     1.8475     0.8501     1.0164     2.0085     2.7529 
   H  35    6.7686     1.9235     0.9280     0.8500     1.8500     2.5490 
   H  36    6.3647     1.1500     1.0828     0.9341     0.8500     1.8916 
   H  37    3.7429     1.8386     2.2921     3.2838     3.8000     4.8357 
   H  38    5.9201     1.6199     2.2900     2.3716     1.8397     2.6274 
   H  39    6.5052     2.0295     2.5068     2.3451     1.5967     2.2030 
   H  40    7.1890     2.3451     2.5068     2.0295     1.0812     1.4309 
   H  41    9.5162     4.3076     3.5719     2.6030     2.5670     1.8916 
   H  42    6.2815     1.9966     1.1150     1.6048     2.5790     3.3571 
   H  43    5.6913     2.1923     1.6056     2.3524     3.2737     4.1270 
   H  44    8.0448     3.1852     2.2140     1.6387     2.3901     2.5785 
   H  45    7.2492     2.4379     1.4462     1.1173     2.0633     2.5711 
   H  46    4.8481     2.1908     1.9925     2.9160     3.7237     4.6704 
   H  47    4.0932     1.9925     2.1908     3.1878     3.8334     4.8459 
   H  48    9.2938     4.1438     3.3288     2.4124     2.5786     2.0980 
   H  49    8.7989     3.7897     2.8770     2.0981     2.5712     2.4124 
   H  50    8.0810     3.1964     3.2038     2.5128     1.5217     1.1539 
   H  51    8.7740     3.9855     3.9954     3.2628     2.2912     1.6818 
   H  52    4.1153     1.1766     2.0939     2.9083     3.0874     4.1140 
   H  53    4.3019     1.6200     2.6200     3.2380     3.1407     4.0936 
   H  54    5.1427     1.1766     2.0939     2.5121     2.2883     3.2207 
   H  55    2.9435     2.3459     3.1925     4.0678     4.2677     5.2889 
   H  56   10.5897     5.3514     4.7423     3.7439     3.4194     2.4640 
   H  57   10.0126     4.7847     4.0929     3.1088     2.9530     2.1343 
   H  58    7.1321     2.0783     2.0726     1.5150     0.5640     1.1766 
   H  59    7.3303     2.6319     2.8554     2.3900     1.4299     1.6200 
   H  60    8.1751     3.2928     3.2922     2.5884     1.6017     1.1767 
   H  61    9.6464     4.8036     4.7227     3.9040     2.9915     2.1702 
   H  62   10.3331     5.3640     5.1602     4.2630     3.4442     2.4873 
   H  63   10.6255     5.5350     5.2106     4.2595     3.5527     2.5277 
   H  64    5.5255     2.2900     3.1407     3.3533     2.8292     3.5408 
   H  65    3.1512     2.4079     2.9123     3.9027     4.3928     5.4320 
   H  66    2.4059     3.1632     3.7087     4.6971     5.1598     6.2011 
   H  67    3.0148     2.6323     3.5716     4.3577     4.4040     5.3856 
   H  68    3.8241     2.4672     3.4654     4.0955     3.9516     4.8662 
   H  69    4.2047     1.5906     2.5886     3.2415     3.1848     4.1513 
   H  70    1.4156     3.9457     4.7573     5.6602     5.8635     6.8776 
   H  71    2.1828     3.1592     3.9974     4.8811     5.0668     6.0806 
   H  72   11.6249     6.5315     6.1789     5.2125     4.5433     3.5106 
   H  73    0.6200     5.2865     6.0834     6.9974     7.2013     8.2111 
   H  74    1.0812     5.7729     6.3747     7.3597     7.7706     8.8109 
   H  75    1.5968     6.5618     7.1716     8.1560     8.5577     9.5969 
   H  76    3.1408     8.3735     9.0640    10.0290    10.3423    11.3697 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8227     0.0000 
   C  15    2.6955     1.0000     0.0000 
   C  16    4.5907     3.5322     2.7088     0.0000 
   C  17    1.6095     2.5576     2.9791     3.8053     0.0000 
   C  18    3.3656     3.0415     2.6902     1.8001     2.1808     0.0000 
   C  19    0.9940     2.5961     3.2999     4.6549     0.9941     3.1355 
   C  20    4.3177     3.6767     3.0693     1.0416     3.2206     1.0416 
   C  21    4.6843     3.0639     2.0647     1.8500     4.5296     3.1541 
   C  22    1.1742     1.0000     2.0000     4.4289     2.4915     3.6421 
   C  23    1.0000     2.2532     3.2418     5.4528     2.5788     4.3421 
   C  24    5.6671     4.5103     3.6103     1.0850     4.8737     2.7916 
   C  25    3.6713     2.0349     1.0349     2.0417     3.6683     2.7062 
   C  26    5.7443     4.1487     3.1493     2.1555     5.4655     3.8200 
   C  27    6.1739     4.7672     3.7859     1.8750     5.6125     3.6751 
   C  28    1.7320     3.2470     4.2280     6.3204     3.0519     5.0540 
   C  29    1.7320     2.0895     3.0636     5.5836     3.3235     4.7636 
   C  30    2.6458     3.9113     4.9112     7.1838     4.0465     6.0059 
   C  31    3.4642     4.8748     5.8725     8.0512     4.6945     6.7646 
   C  32    5.1961     6.5562     7.5562     9.7823     6.3844     8.4838 
   C  33    6.0828     7.3307     8.3270    10.6467     7.3363     9.4075 
   H  34    2.3142     2.5327     2.5932     2.8289     1.0125     1.1697 
   H  35    2.4692     2.5298     2.5022     2.6008     1.2363     0.9542 
   H  36    2.1320     1.0828     0.9341     2.5751     2.0747     1.9719 
   H  37    0.8501     2.6528     3.5450     5.3469     1.9333     3.9771 
   H  38    2.4028     0.6200     0.8743     3.5826     3.1608     3.3968 
   H  39    2.9036     1.0813     0.6200     3.2097     3.4520     3.3101 
   H  40    3.3146     1.5968     0.6200     2.4601     3.4999     2.8550 
   H  41    5.1598     4.2860     3.5195     0.8500     4.1585     1.9907 
   H  42    2.1908     2.8394     3.0651     3.4131     0.6200     1.6841 
   H  43    1.9925     3.1606     3.5979     4.2380     0.6200     2.5112 
   H  44    3.7725     3.6295     3.3101     2.0981     2.4067     0.6200 
   H  45    2.9775     2.9920     2.8477     2.4124     1.6328     0.6201 
   H  46    1.6057     3.1879     3.8335     4.9200     1.1149     3.2735 
   H  47    1.1149     2.9160     3.7237     5.2540     1.6057     3.7553 
   H  48    4.9376     4.2428     3.5693     1.1173     3.8180     1.6387 
   H  49    4.4785     4.0707     3.5631     1.6388     3.2039     1.1173 
   H  50    4.1805     2.4937     1.5059     2.1344     4.1897     3.0992 
   H  51    4.9644     3.2386     2.2740     2.4641     4.9771     3.7409 
   H  52    0.7680     1.5679     2.5558     4.8255     2.3278     3.8345 
   H  53    1.6203     1.4158     2.3715     4.9396     3.0740     4.2474 
   H  54    1.7136     0.5572     1.4955     4.0882     2.7866     3.5490 
   H  55    1.6200     2.6775     3.6775     6.0088     3.1893     4.9522 
   H  56    6.2722     5.1297     4.2239     1.6817     5.4263     3.2986 
   H  57    5.6643     4.6850     3.8552     1.1538     4.7116     2.5515 
   H  58    3.0710     1.5304     0.5844     2.1337     3.0649     2.3400 
   H  59    3.5808     1.8054     0.9046     2.6617     3.8466     3.1959 
   H  60    4.2773     2.5900     1.6030     2.1337     4.2765     3.1527 
   H  61    5.7911     4.0967     3.1177     2.6562     5.6830     4.2106 
   H  62    6.3579     4.7394     3.7426     2.6637     6.0805     4.3868 
   H  63    6.5243     5.0114     4.0133     2.4295     6.0793     4.2209 
   H  64    2.7900     1.4158     1.8397     4.5334     3.9013     4.3865 
   H  65    1.4156     3.1407     4.0759     5.9636     2.5147     4.5928 
   H  66    2.1829     3.8166     4.7828     6.7549     3.2860     5.3867 
   H  67    2.1115     2.7083     3.6834     6.1901     3.7199     5.3071 
   H  68    2.2901     2.2202     3.1134     5.7512     3.8440     5.1064 
   H  69    1.5201     1.4716     2.4438     4.9805     3.0040     4.2412 
   H  70    3.1512     4.2322     5.2266     7.6108     4.6150     6.5156 
   H  71    2.4060     3.4391     4.4355     6.8175     3.9298     5.7577 
   H  72    7.5192     6.0109     5.0122     3.2843     7.0233     5.0827 
   H  73    4.4727     5.5536     6.5420     8.9521     5.8811     7.8378 
   H  74    4.8211     6.2884     7.2851     9.4101     5.9169     8.0477 
   H  75    5.6149     7.0548     8.0535    10.2048     6.7087     8.8436 
   H  76    7.4716     8.7463     9.7428    12.0474     8.6722    10.7732 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.1648     0.0000 
   C  21    5.1179     2.7996     0.0000 
   C  22    2.1425     4.4288     4.0634     0.0000 
   C  23    1.7763     5.2660     5.3028     1.2825     0.0000 
   C  24    5.7373     1.8377     2.1555     5.4453     6.5116     0.0000 
   C  25    4.1641     2.7114     1.0313     3.0348     4.2716     2.7604 
   C  26    6.1240     3.1972     1.0850     5.1484     6.3848     1.8751 
   C  27    6.3944     2.8242     1.8750     5.7550     6.9249     1.0850 
   C  28    2.0845     6.0328     6.2825     2.2825     1.0000     7.3941 
   C  29    2.6707     5.5816     5.0937     1.1602     1.0000     6.5889 
   C  30    3.0843     6.9630     6.9748     2.9114     1.7321     8.2437 
   C  31    3.7017     7.7555     7.9372     3.8783     2.6458     9.1231 
   C  32    5.3906     9.4815     9.6190     5.5562     4.3589    10.8529 
   C  33    6.3424    10.3917    10.3780     6.3355     5.1961    11.7077 
   H  34    1.9705     2.2083     3.7686     2.8467     3.3128     3.8832 
   H  35    2.1813     1.9878     3.5781     2.9220     3.4629     3.6543 
   H  36    2.5268     2.6052     2.5992     1.8634     2.9025     3.6156 
   H  37    0.9710     4.9780     5.5297     1.8728     0.9747     6.4302 
   H  38    3.2120     3.8946     2.7864     1.4157     2.6968     4.4764 
   H  39    3.6387     3.6572     2.2286     1.9884     3.2709     4.0302 
   H  40    3.8922     3.0207     1.4836     2.5913     3.8489     3.2385 
   H  41    5.0838     0.9572     2.6231     5.1335     6.0742     0.9856 
   H  42    1.6057     2.7209     4.3641     2.9547     3.1769     4.4529 
   H  43    1.1150     3.5442     5.0969     3.0057     2.8781     5.2819 
   H  44    3.3981     1.1173     3.6571     4.1701     4.7672     2.9537 
   H  45    2.6162     1.6387     3.6436     3.4345     3.9742     3.4116 
   H  46    0.6201     4.3151     5.5597     2.7621     2.2907     5.9884 
   H  47    0.6200     4.7835     5.6253     2.2673     1.5282     6.3381 
   H  48    4.7729     0.6200     2.9664     5.0261     5.8839     1.5080 
   H  49    4.1870     0.6200     3.4196     4.7377     5.4585     2.2821 
   H  50    4.6906     2.9530     0.6200     3.4884     4.7447     2.6563 
   H  51    5.4887     3.4194     0.6200     4.2197     5.4907     2.6638 
   H  52    1.7543     4.7081     4.6175     0.6200     0.6861     5.8721 
   H  53    2.6143     5.0045     4.3937     0.6200     1.3088     5.9260 
   H  54    2.6214     4.2227     3.5314     0.6200     1.8942     5.0586 
   H  55    2.3459     5.8625     5.7405     1.6776     0.6200     7.0556 
   H  56    6.3119     2.2911     2.6638     6.0651     7.1258     0.6200 
   H  57    5.6264     1.5216     2.6563     5.5710     6.5589     0.6200 
   H  58    3.5441     2.5714     1.6133     2.5185     3.7179     3.0263 
   H  59    4.2042     3.3022     1.4133     2.7750     4.0507     3.3506 
   H  60    4.7841     2.9765     0.5415     3.5842     4.8414     2.6171 
   H  61    6.2630     3.6891     1.1538     5.0839     6.3499     2.4872 
   H  62    6.7440     3.6971     1.6817     5.7373     6.9832     2.1701 
   H  63    6.8166     3.4139     1.9783     6.0101     7.2209     1.7050 
   H  64    3.7332     4.8915     3.5028     1.6199     2.7170     5.3716 
   H  65    1.5257     5.5972     6.0921     2.2615     1.0812     7.0460 
   H  66    2.2920     6.3936     6.8235     2.8737     1.5967     7.8363 
   H  67    2.9528     6.1558     5.7100     1.7612     1.1766     7.2023 
   H  68    3.2562     5.8551     5.0599     1.4714     1.6200     6.7116 
   H  69    2.5131     5.0185     4.4784     0.5992     1.1766     5.9770 
   H  70    3.6693     7.4487     7.2758     3.2412     2.1829     8.6556 
   H  71    3.0262     6.6749     6.4893     2.4457     1.4156     7.8599 
   H  72    7.7878     4.1937     2.9665     7.0100     8.2218     2.3705 
   H  73    4.9092     8.7820     8.5786     4.5702     3.5192     9.9954 
   H  74    4.9276     9.0594     9.3492     5.2930     4.0507    10.4881 
   H  75    5.7209     9.8562    10.1182     6.0566     4.8282    11.2820 
   H  76    7.6788    11.7682    11.7935     7.7507     6.6019    13.1120 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.1149     0.0000 
   C  27    2.7880     1.0850     0.0000 
   C  28    5.2524     7.3613     7.8639     0.0000 
   C  29    4.0832     6.1735     6.8487     1.7320     0.0000 
   C  30    5.9461     8.0598     8.6418     1.0001     2.0000     0.0000 
   C  31    6.9064     9.0213     9.5691     1.7321     3.0000     1.0000 
   C  32    8.5911    10.7040    11.2823     3.4641     4.5825     2.6457 
   C  33    9.3581    11.4606    12.0883     4.3589     5.2915     3.4640 
   H  34    3.0353     4.6220     4.6695     3.9417     3.8771     4.9150 
   H  35    2.8781     4.4131     4.4443     4.1241     3.9836     5.0895 
   H  36    1.6398     3.6330     4.0470     3.8195     3.0233     4.6334 
   H  37    4.5199     6.5851     6.9845     1.1190     1.9686     2.1166 
   H  38    1.8029     3.8598     4.5909     3.6962     2.3201     4.2616 
   H  39    1.2897     3.2916     4.0633     4.2709     2.9025     4.8486 
   H  40    0.4944     2.5661     3.2796     4.8394     3.6104     5.4998 
   H  41    2.8916     2.6858     2.0587     6.8887     6.2936     7.7928 
   H  42    3.5984     5.2274     5.2649     3.6718     3.8727     4.6665 
   H  43    4.2641     6.0021     6.0820     3.1660     3.7226     4.1638 
   H  44    3.2936     4.2212     3.9342     5.4063     5.2649     6.3815 
   H  45    3.0679     4.3814     4.2863     4.6091     4.5026     5.5833 
   H  46    4.6430     6.5312     6.7192     2.3888     3.2338     3.3728 
   H  47    4.6442     6.6533     6.9684     1.5659     2.5121     2.5583 
   H  48    3.0775     3.1509     2.5774     6.6526     6.1824     7.5828 
   H  49    3.2970     3.7867     3.3277     6.1538     5.8702     7.1140 
   H  50    0.5273     1.6817     2.4872     5.7334     4.4933     6.3960 
   H  51    1.3253     1.1539     2.1702     6.4856     5.1707     7.1110 
   H  52    3.5863     5.7001     6.2542     1.6800     1.0000     2.3882 
   H  53    3.3857     5.4730     6.1574     2.2410     0.7008     2.6664 
   H  54    2.5156     4.6140     5.2814     2.8924     1.5687     3.4667 
   H  55    4.7124     6.8255     7.4201     0.8743     0.8743     1.2347 
   H  56    3.3506     2.1702     1.1539     8.0015     7.2089     8.8578 
   H  57    3.1132     2.4873     1.6817     7.3960     6.7284     8.2848 
   H  58    0.6200     2.6800     3.2376     4.6854     3.6172     5.4171 
   H  59    0.6200     2.4638     3.2735     5.0483     3.7307     5.6632 
   H  60    0.6200     1.5913     2.4150     5.8303     4.5858     6.4913 
   H  61    2.1211     0.6199     1.6817     7.3419     6.0435     7.9805 
   H  62    2.7120     0.6199     1.1539     7.9641     6.7414     8.6470 
   H  63    2.9830     0.9440     0.6201     8.1821     7.0648     8.9175 
   H  64    2.6238     4.5232     5.3673     3.6550     2.0010     3.9946 
   H  65    5.0729     7.1567     7.5846     0.6199     2.0295     1.5968 
   H  66    5.7971     7.8963     8.3561     0.6200     2.3450     1.0813 
   H  67    4.7018     6.7884     7.4687     1.5201     0.6200     1.4956 
   H  68    4.0866     6.1214     6.8745     2.2901     0.6200     2.3716 
   H  69    3.4650     5.5597     6.2287     2.1115     0.6200     2.5558 
   H  70    6.2566     8.3585     8.9960     1.5968     2.1943     0.6199 
   H  71    5.4673     7.5731     8.2007     1.0813     1.4332     0.6200 
   H  72    3.9802     1.8988     1.4158     9.1820     8.0591     9.9182 
   H  73    7.5667     9.6577    10.3207     2.8293     3.4849     1.8397 
   H  74    8.3182    10.4328    10.9642     3.1022     4.3997     2.4059 
   H  75    9.0878    11.2026    11.7488     3.8918     5.1245     3.1512 
   H  76   10.7739    12.8759    13.5025     5.7415     6.7055     4.8707 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    2.6457     1.0000     0.0000 
   H  34    5.6320     7.3417     8.2776     0.0000 
   H  35    5.8241     7.5386     8.4691     0.2289     0.0000 
   H  36    5.5346     7.2576     8.0964     1.6712     1.6009     0.0000 
   H  37    2.7896     4.5068     5.4350     2.8431     3.0345     2.9601 
   H  38    5.2488     6.8874     7.6116     3.0462     3.0130     1.4436 
   H  39    5.8353     7.4739     8.1931     3.1674     3.0924     1.4964 
   H  40    6.4695     8.1417     8.8947     2.9894     2.8623     1.4255 
   H  41    8.6190    10.3497    11.2423     3.1468     2.9222     3.2707 
   H  42    5.3070     6.9890     7.9460     0.6058     0.8232     2.1310 
   H  43    4.6986     6.3348     7.3105     1.4127     1.6389     2.6884 
   H  44    7.0870     8.7875     9.7322     1.4666     1.3044     2.5728 
   H  45    6.2946     7.9999     8.9402     0.6683     0.5194     1.9991 
   H  46    3.8516     5.4738     6.4523     2.1162     2.3435     3.0059 
   H  47    3.1083     4.7823     5.7413     2.5904     2.8012     3.0265 
   H  48    8.3748    10.1001    11.0115     2.8083     2.5921     3.1849 
   H  49    7.8539     9.5653    10.4992     2.2236     2.0306     2.9879 
   H  50    7.3667     9.0367     9.7826     3.5273     3.3598     2.1671 
   H  51    8.0920     9.7415    10.4595     4.2790     4.1004     2.9651 
   H  52    3.3249     5.0286     5.8454     2.8942     3.0133     2.2565 
   H  53    3.6632     5.2740     5.9919     3.4665     3.5416     2.4104 
   H  54    4.4493     6.1012     6.8467     2.9325     2.9607     1.6192 
   H  55    2.2146     3.8787     4.6695     3.9323     4.0805     3.4401 
   H  56    9.7317    11.4624    12.3217     4.4246     4.1963     4.2328 
   H  57    9.1279    10.8598    11.7418     3.7015     3.4755     3.7103 
   H  58    6.3621     8.0620     8.8537     2.4913     2.3547     1.0204 
   H  59    6.6444     8.2952     9.0220     3.3513     3.2242     1.7726 
   H  60    7.4626     9.1316     9.8757     3.6040     3.4338     2.2596 
   H  61    8.9594    10.6130    11.3323     4.9061     4.7096     3.7383 
   H  62    9.6142    11.2887    12.0324     5.2255     5.0138     4.2511 
   H  63    9.8655    11.5631    12.3402     5.1656     4.9443     4.3932 
   H  64    4.9933     6.5197     7.1488     3.9484     3.9417     2.4195 
   H  65    2.1829     3.8916     4.8281     3.4514     3.6470     3.5471 
   H  66    1.4156     3.1021     4.0506     4.2400     4.4387     4.3109 
   H  67    2.4825     4.0019     4.6841     4.3659     4.4899     3.6221 
   H  68    3.3533     4.8212     5.4428     4.3071     4.3907     3.2540 
   H  69    3.5505     5.1723     5.9014     3.4310     3.5140     2.4352 
   H  70    1.0812     2.4059     3.1021     5.4512     5.6165     5.0406 
   H  71    1.5967     3.1511     3.8917     4.7191     4.8747     4.2457 
   H  72   10.8665    12.5638    13.3383     6.0850     5.8600     5.3872 
   H  73    1.4158     1.4157     1.8396     6.7541     6.9270     6.3811 
   H  74    1.4156     0.6199     1.5967     6.8931     7.0966     6.9214 
   H  75    2.1829     0.6201     1.0812     7.6878     7.8922     7.7092 
   H  76    4.0130     2.2901     1.4158     9.6317     9.8286     9.5040 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.2107     0.0000 
   H  39    3.7330     0.5870     0.0000 
   H  40    4.1643     1.3135     0.7971     0.0000 
   H  41    5.8615     4.3885     4.0426     3.3048     0.0000 
   H  42    2.5531     3.4049     3.6041     3.5128     3.6742     0.0000 
   H  43    2.0728     3.7693     4.0711     4.1120     4.4994     0.8294 
   H  44    4.3022     4.0068     3.9300     3.4658     2.0338     1.8232 
   H  45    3.5075     3.4383     3.4573     3.1292     2.5951     1.0878 
   H  46    1.3668     3.8068     4.2101     4.4078     5.2607     1.6106 
   H  47    0.5606     3.5097     3.9911     4.3334     5.6994     2.2067 
   H  48    5.5956     4.4181     4.1328     3.4433     0.5225     3.2969 
   H  49    5.0642     4.3526     4.1678     3.5759     1.3077     2.6384 
   H  50    5.0302     2.1781     1.6127     0.8972     2.9672     4.1007 
   H  51    5.8145     2.8543     2.2688     1.6543     3.2175     4.8632 
   H  52    1.2950     2.0318     2.5979     3.1629     5.4789     2.8727 
   H  53    2.1425     1.6199     2.2036     2.9108     5.6737     3.5602 
   H  54    2.4711     0.8056     1.3883     2.0480     4.8430     3.1585 
   H  55    1.4476     3.0342     3.6206     4.2651     6.6535     3.7920 
   H  56    7.0261     5.0870     4.6298     3.8350     1.3475     4.9782 
   H  57    6.3849     4.7295     4.3350     3.5643     0.5647     4.2356 
   H  58    3.9168     1.4563     1.0965     0.5206     2.9553     3.0317 
   H  59    4.4273     1.4108     0.8308     0.3620     3.5116     3.8721 
   H  60    5.1270     2.2692     1.7009     0.9934     2.9594     4.1802 
   H  61    6.6402     3.7265     3.1414     2.5026     3.2586     5.5055 
   H  62    7.2003     4.4220     3.8448     3.1472     3.0812     5.8313 
   H  63    7.3519     4.7639     4.2062     3.4560     2.6760     5.7674 
   H  64    3.4721     1.0000     1.3414     2.1356     5.3550     4.2376 
   H  65    0.6206     3.6590     4.2081     4.6956     6.4821     3.1304 
   H  66    1.4175     4.2894     4.8582     5.3991     7.2790     3.8955 
   H  67    2.1094     2.9310     3.5100     4.2273     6.8884     4.3000 
   H  68    2.5872     2.2838     2.8318     3.5967     6.5036     4.3638 
   H  69    2.0175     1.7158     2.3017     2.9948     5.7042     3.5035 
   H  70    2.6983     4.5131     5.0966     5.7925     8.2522     5.2338 
   H  71    2.0679     3.7386     4.3244     5.0071     7.4667     4.5427 
   H  72    8.3433     5.7523     5.1884     4.4488     3.3473     6.6807 
   H  73    3.9481     5.8001     6.3775     7.0953     9.5920     6.5010 
   H  74    4.0845     6.6636     7.2502     7.8838     9.9458     6.5117 
   H  75    4.8816     7.4119     7.9989     8.6476    10.7428     7.3008 
   H  76    6.7961     9.0255     9.6062    10.3101    12.6302     9.2744 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.5979     0.0000 
   H  45    1.9060     0.7983     0.0000 
   H  46    0.8637     3.4277     2.6951     0.0000 
   H  47    1.6106     4.0124     3.2340     0.8295     0.0000 
   H  48    4.1108     1.5715     2.2091     4.9016     5.3924     0.0000 
   H  49    3.4249     0.8295     1.5715     4.2478     4.8052     0.7983 
   H  50    4.7817     3.6599     3.5111     5.1700     5.1662     3.2328 
   H  51    5.5633     4.2603     4.2055     5.9668     5.9613     3.5782 
   H  52    2.7530     4.3078     3.5325     2.3548     1.7483     5.3204 
   H  53    3.5581     4.7838     4.0532     3.2231     2.6212     5.5931 
   H  54    3.3553     4.1219     3.4469     3.2376     2.8273     4.7944 
   H  55    3.4587     5.3849     4.5929     2.8119     2.0043     6.4786 
   H  56    5.8072     3.3813     3.9142     6.5387     6.9177     1.8377 
   H  57    5.0618     2.5918     3.1586     5.8171     6.2397     1.0395 
   H  58    3.6675     2.9537     2.6096     4.0252     4.0276     3.0364 
   H  59    4.4610     3.8021     3.4861     4.7332     4.6245     3.6903 
   H  60    4.8666     3.7068     3.5753     5.2612     5.2615     3.2390 
   H  61    6.2475     4.6610     4.7379     6.7121     6.7595     3.7027 
   H  62    6.6121     4.7561     4.9616     7.1494     7.2727     3.5766 
   H  63    6.5740     4.5149     4.8230     7.1749     7.3736     3.1928 
   H  64    4.4784     4.9918     4.3925     4.3521     3.8870     5.4065 
   H  65    2.5744     4.9042     4.1125     1.7765     0.9643     6.2143 
   H  66    3.2854     5.6861     4.8978     2.4446     1.6932     7.0104 
   H  67    4.0508     5.7855     5.0089     3.4586     2.6699     6.7618 
   H  68    4.2800     5.6409     4.9047     3.8331     3.1274     6.4389 
   H  69    3.4750     4.7683     4.0284     3.1181     2.5025     5.6117 
   H  70    4.7610     6.9163     6.1186     3.9825     3.1624     8.0667 
   H  71    4.1377     6.1784     5.3834     3.4146     2.5853     7.2914 
   H  72    7.4975     5.3106     5.6967     8.1272     8.3527     3.8682 
   H  73    5.9675     8.2207     7.4224     5.1478     4.3570     9.4008 
   H  74    5.8287     8.3236     7.5437     4.9651     4.3113     9.6754 
   H  75    6.6077     9.1152     8.3371     5.7441     5.1036    10.4720 
   H  76    8.6060    11.0765    10.2897     7.7428     7.0684    12.3873 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.5624     0.0000 
   H  51    4.0394     0.7982     0.0000 
   H  52    4.9498     4.0586     4.8061     0.0000 
   H  53    5.3350     3.7926     4.4723     0.8768     0.0000 
   H  54    4.6000     2.9384     3.6443     1.2400     0.8768     0.0000 
   H  55    6.0693     5.1613     5.8791     1.1837     1.4668     2.2352 
   H  56    2.6360     3.2053     3.1136     6.4892     6.5454     5.6773 
   H  57    1.8377     3.0951     3.2053     5.9472     6.0900     5.2413 
   H  58    3.1031     1.1470     1.9452     3.0372     2.9328     2.0565 
   H  59    3.8738     0.7933     1.4479     3.3684     3.0307     2.1965 
   H  60    3.5889     0.0971     0.7057     4.1553     3.8851     3.0325 
   H  61    4.2946     1.6134     0.8728     5.6643     5.3449     4.5140 
   H  62    4.2638     2.2523     1.6134     6.2976     6.0407     5.1905 
   H  63    3.9342     2.5940     2.0949     6.5407     6.3660     5.4982 
   H  64    5.3525     2.8838     3.4189     2.1790     1.4157     1.1265 
   H  65    5.6746     5.5747     6.3498     1.6436     2.3864     2.8803 
   H  66    6.4636     6.2883     7.0509     2.2604     2.8598     3.4893 
   H  67    6.4202     5.1073     5.7754     1.4777     1.3166     2.1883 
   H  68    6.1931     4.4445     5.0621     1.5273     0.8590     1.6633 
   H  69    5.3355     3.8811     4.5701     0.7650     0.1322     0.9496 
   H  70    7.6296     6.6811     7.3649     2.7854     2.8932     3.7445 
   H  71    6.8741     5.8984     6.5929     1.9925     2.1230     2.9601 
   H  72    4.6514     3.5762     3.0129     7.5417     7.3595     6.4941 
   H  73    8.9486     7.9767     8.6390     4.1266     4.1849     5.0511 
   H  74    9.1140     8.7811     9.5076     4.7335     5.0722     5.8647 
   H  75    9.9078     9.5444    10.2622     5.5078     5.8081     6.6179 
   H  76   11.8554    11.1975    11.8715     7.2561     7.4062     8.2622 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    7.6728     0.0000 
   H  57    7.1276     0.7983     0.0000 
   H  58    4.1892     3.6406     3.2756     0.0000 
   H  59    4.4313     3.9278     3.7258     0.8768     0.0000 
   H  60    5.2566     3.1573     3.0698     1.2400     0.8768     0.0000 
   H  61    6.7477     2.7883     3.0942     2.7327     2.3179     1.5163 
   H  62    7.4123     2.3067     2.7883     3.2897     3.0140     2.1580 
   H  63    7.6865     1.7129     2.2986     3.5034     3.3850     2.5082 
   H  64    2.8526     5.9704     5.6684     2.4009     2.0938     2.9620 
   H  65    1.2868     7.6435     7.0052     4.4797     4.9395     5.6718 
   H  66    1.4766     8.4358     7.8013     5.2163     5.6219     6.3854 
   H  67    0.6950     7.8223     7.3316     4.2368     4.3399     5.1993 
   H  68    1.4158     7.3288     6.9045     3.6919     3.6576     4.5321 
   H  69    1.3470     6.5968     6.1287     2.9977     3.1256     3.9743 
   H  70    1.6022     9.2733     8.7292     5.7589     5.9238     6.7744 
   H  71    0.8135     8.4780     7.9392     4.9640     5.1482     5.9924 
   H  72    8.6868     2.1171     2.8673     4.5044     4.3620     3.4875 
   H  73    2.9436    10.6135    10.0705     7.0833     7.2080     8.0687 
   H  74    3.6297    11.0918    10.4664     7.7685     8.0600     8.8771 
   H  75    4.3843    11.8865    11.2631     8.5449     8.8144     9.6400 
   H  76    6.0828    13.7247    13.1353    10.2687    10.4356    11.2905 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7982     0.0000 
   H  63    1.3988     0.6739     0.0000 
   H  64    4.2752     5.0317     5.4590     0.0000 
   H  65    7.1879     7.7689     7.9399     3.7848     0.0000 
   H  66    7.9005     8.5042     8.6972     4.2744     0.7970     0.0000 
   H  67    6.6481     7.3529     7.6826     2.5266     1.9809     2.0775 
   H  68    5.9307     6.6627     7.0379     1.7069     2.6367     2.8866 
   H  69    5.4422     6.1316     6.4474     1.5469     2.2546     2.7298 
   H  70    8.2377     8.9318     9.2391     4.1140     2.2063     1.6888 
   H  71    7.4651     8.1504     8.4488     3.4057     1.6888     1.4515 
   H  72    2.2132     1.4161     1.0010     6.4179     8.9343     9.6944 
   H  73    9.5113    10.2216    10.5491     5.3105     3.3946     2.7170 
   H  74   10.3749    11.0274    11.2712     6.3806     3.4641     2.6671 
   H  75   11.1316    11.7938    12.0484     7.0839     4.2612     3.4642 
   H  76   12.7441    13.4468    13.7560     8.5462     6.1816     5.3920 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    0.8768     0.0000 
   H  69    1.2400     0.8768     0.0000 
   H  70    1.5992     2.4188     2.8002     0.0000 
   H  71    0.8860     1.7577     2.0229     0.7970     0.0000 
   H  72    8.6760     8.0193     7.4426    10.2367     9.4472     0.0000 
   H  73    2.8694     3.6056     4.1018     1.3414     2.1355    11.5439 
   H  74    3.8558     4.7107     4.9616     2.3121     2.9752    12.2720 
   H  75    4.5587     5.3939     5.7017     2.9753     3.6918    13.0494 
   H  76    6.0964     6.8428     7.3165     4.5177     5.3074    14.7541 

              H  73      H  74      H  75      H  76
              --------------------------------------------
   H  73    0.0000 
   H  74    1.6620     0.0000 
   H  75    2.0354     0.7971     0.0000 
   H  76    3.2379     2.7806     2.0284     0.0000 



ATOMIC CHARGES
  Na   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   N   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000
   H  36    0.0000000000
   H  37    0.0000000000
   H  38    0.0000000000
   H  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000
   H  46    0.0000000000
   H  47    0.0000000000
   H  48    0.0000000000
   H  49    0.0000000000
   H  50    0.0000000000
   H  51    0.0000000000
   H  52    0.0000000000
   H  53    0.0000000000
   H  54    0.0000000000
   H  55    0.0000000000
   H  56    0.0000000000
   H  57    0.0000000000
   H  58    0.0000000000
   H  59    0.0000000000
   H  60    0.0000000000
   H  61    0.0000000000
   H  62    0.0000000000
   H  63    0.0000000000
   H  64    0.0000000000
   H  65    0.0000000000
   H  66    0.0000000000
   H  67    0.0000000000
   H  68    0.0000000000
   H  69    0.0000000000
   H  70    0.0000000000
   H  71    0.0000000000
   H  72    0.0000000000
   H  73    0.0000000000
   H  74    0.0000000000
   H  75    0.0000000000
   H  76    0.0000000000


BOND ANGLES
  14    2   64   C3   O3   HO    120.002
  27    3   72   C3   O3   HO    119.995
  33    5   76   C2   O3   HO    120.004
  31    7   32   C2  Nam   C3    119.996
  31    7   73   C2  Nam   HC    120.009
  32    7   73   C3  Nam   HC    119.995
   9    8   13   C3   C3   C3    107.850
   9    8   14   C3   C3   C3    120.001
   9    8   22   C3   C3   C3    179.974
  13    8   14   C3   C3   C3    132.149
  13    8   22   C3   C3   C3     72.150
  14    8   22   C3   C3   C3     59.999
   8    9   10   C3   C3   C3    120.001
   8    9   17   C3   C3   C3    107.855
   8    9   34   C3   C3   HC    173.923
  10    9   17   C3   C3   C3    132.144
  10    9   34   C3   C3   HC     66.077
  17    9   34   C3   C3   HC     66.067
   9   10   11   C3   C3   C3    119.999
   9   10   18   C3   C3   C3    119.121
   9   10   35   C3   C3   HC     59.557
  11   10   18   C3   C3   C3    120.881
  11   10   35   C3   C3   HC    179.556
  18   10   35   C3   C3   HC     59.563
  10   11   12   C3   C3   C3    120.880
  10   11   15   C3   C3   C3    120.001
  10   11   36   C3   C3   HC     60.001
  12   11   15   C3   C3   C3    119.119
  12   11   36   C3   C3   HC    179.119
  15   11   36   C3   C3   HC     59.999
  11   12   16   C3   C3   C3    119.565
  11   12   21   C3   C3   C3    119.557
  11   12   25   C3   C3   C3     60.440
  16   12   21   C3   C3   C3    120.879
  16   12   25   C3   C3   C3    179.974
  21   12   25   C3   C3   C3     59.117
   8   13   19   C3   C3   C3    108.101
   8   13   23   C3   C3   C3    125.951
   8   13   37   C3   C3   HC    171.076
  19   13   23   C3   C3   C3    125.947
  19   13   37   C3   C3   HC     62.975
  23   13   37   C3   C3   HC     62.972
   2   14    8   O3   C3   C3    120.001
   2   14   15   O3   C3   C3    120.001
   2   14   38   O3   C3   HC     59.998
   8   14   15   C3   C3   C3    119.999
   8   14   38   C3   C3   HC    179.974
  15   14   38   C3   C3   HC     60.002
  11   15   14   C3   C3   C3    120.001
  11   15   39   C3   C3   HC    159.996
  11   15   40   C3   C3   HC     79.997
  14   15   39   C3   C3   HC     80.004
  14   15   40   C3   C3   HC    160.002
  39   15   40   HC   C3   HC     79.999
  12   16   20   C3   C3   C3    119.553
  12   16   24   C3   C3   C3    120.887
  12   16   41   C3   C3   HC    179.332
  20   16   24   C3   C3   C3    119.560
  20   16   41   C3   C3   HC     59.779
  24   16   41   C3   C3   HC     59.781
   9   17   19   C3   C3   C3    108.092
   9   17   42   C3   C3   HC     83.974
   9   17   43   C3   C3   HC    167.941
  19   17   42   C3   C3   HC    167.934
  19   17   43   C3   C3   HC     83.967
  42   17   43   HC   C3   HC     83.967
  10   18   20   C3   C3   C3    119.565
  10   18   44   C3   C3   HC    160.285
  10   18   45   C3   C3   HC     80.145
  20   18   44   C3   C3   HC     80.150
  20   18   45   C3   C3   HC    160.291
  44   18   45   HC   C3   HC     80.140
  13   19   17   C3   C3   C3    108.101
  13   19   46   C3   C3   HC    167.938
  13   19   47   C3   C3   HC     83.971
  17   19   46   C3   C3   HC     83.961
  17   19   47   C3   C3   HC    167.927
  46   19   47   HC   C3   HC     83.966
  16   20   18   C3   C3   C3    119.556
  16   20   48   C3   C3   HC     80.148
  16   20   49   C3   C3   HC    160.295
  18   20   48   C3   C3   HC    160.295
  18   20   49   C3   C3   HC     80.148
  48   20   49   HC   C3   HC     80.147
  12   21   26   C3   C3   C3    119.562
  12   21   50   C3   C3   HC     80.150
  12   21   51   C3   C3   HC    160.288
  26   21   50   C3   C3   HC    160.289
  26   21   51   C3   C3   HC     80.150
  50   21   51   HC   C3   HC     80.139
   8   22   52   C3   C3   HC     90.000
   8   22   53   C3   C3   HC    179.974
   8   22   54   C3   C3   HC     90.000
  52   22   53   HC   C3   HC     90.000
  52   22   54   HC   C3   HC    179.974
  53   22   54   HC   C3   HC     90.000
  13   23   28   C3   C3   C3    120.001
  13   23   29   C3   C3   C3    119.999
  13   23   55   C3   C3   HC    179.974
  28   23   29   C3   C3   C3    119.999
  28   23   55   C3   C3   HC     60.001
  29   23   55   C3   C3   HC     59.998
  16   24   27   C3   C3   C3    119.558
  16   24   56   C3   C3   HC    160.292
  16   24   57   C3   C3   HC     80.145
  27   24   56   C3   C3   HC     80.150
  27   24   57   C3   C3   HC    160.298
  56   24   57   HC   C3   HC     80.147
  12   25   58   C3   C3   HC     89.998
  12   25   59   C3   C3   HC    179.974
  12   25   60   C3   C3   HC     90.002
  58   25   59   HC   C3   HC     90.000
  58   25   60   HC   C3   HC    179.974
  59   25   60   HC   C3   HC     90.000
  21   26   27   C3   C3   C3    119.552
  21   26   61   C3   C3   HC     80.148
  21   26   62   C3   C3   HC    160.300
  27   26   61   C3   C3   HC    160.300
  27   26   62   C3   C3   HC     80.148
  61   26   62   HC   C3   HC     80.152
   3   27   24   O3   C3   C3    120.219
   3   27   26   O3   C3   C3    120.218
   3   27   63   O3   C3   HC     60.108
  24   27   26   C3   C3   C3    119.563
  24   27   63   C3   C3   HC    179.673
  26   27   63   C3   C3   HC     60.110
  23   28   30   C3   C3   C3    120.000
  23   28   65   C3   C3   HC     80.004
  23   28   66   C3   C3   HC    160.005
  30   28   65   C3   C3   HC    159.996
  30   28   66   C3   C3   HC     79.995
  65   28   66   HC   C3   HC     80.001
  23   29   67   C3   C3   HC     90.008
  23   29   68   C3   C3   HC    179.974
  23   29   69   C3   C3   HC     90.005
  67   29   68   HC   C3   HC     89.994
  67   29   69   HC   C3   HC    179.974
  68   29   69   HC   C3   HC     89.993
  28   30   31   C3   C3   C2    120.000
  28   30   70   C3   C3   HC    159.996
  28   30   71   C3   C3   HC     79.995
  31   30   70   C2   C3   HC     80.004
  31   30   71   C2   C3   HC    160.005
  70   30   71   HC   C3   HC     80.001
   4   31    7   O2   C2  Nam    120.005
   4   31   30   O2   C2   C3    119.999
   7   31   30  Nam   C2   C3    119.996
   7   32   33  Nam   C3   C2    120.001
   7   32   74  Nam   C3   HC     80.004
   7   32   75  Nam   C3   HC    160.007
  33   32   74   C2   C3   HC    159.994
  33   32   75   C2   C3   HC     79.992
  74   32   75   HC   C3   HC     80.002
   5   33    6   O3   C2   O2    119.994
   5   33   32   O3   C2   C3    120.007
   6   33   32   O2   C2   C3    119.999


TORSION ANGLES
   8   14    2   64    179.974
  15   14    2   64      0.026
  38   14    2   64      0.026
  24   27    3   72    179.974
  26   27    3   72      0.026
  63   27    3   72      0.026
  76    5   33    6      0.026
  76    5   33   32    179.974
  32    7   31    4      0.026
  32    7   31   30    179.974
  73    7   31    4    179.974
  73    7   31   30      0.026
  31    7   32   33    179.974
  31    7   32   74      0.026
  31    7   32   75      0.026
  73    7   32   33      0.026
  73    7   32   74    179.974
  73    7   32   75    179.974
  13    8    9   10    179.974
  13    8    9   17      0.026
  13    8    9   34      0.026
  14    8    9   10      0.026
  14    8    9   17    179.974
  14    8    9   34    179.974
  22    8    9   10    180.000
  22    8    9   17    180.000
  22    8    9   34    180.000
   9    8   13   19      0.026
   9    8   13   23    179.974
   9    8   13   37      0.026
  14    8   13   19    179.974
  14    8   13   23      0.026
  14    8   13   37    179.974
  22    8   13   19    179.974
  22    8   13   23      0.026
  22    8   13   37    179.974
   9    8   14    2    179.974
   9    8   14   15      0.026
   9    8   14   38    179.974
  13    8   14    2      0.026
  13    8   14   15    179.974
  13    8   14   38      0.026
  22    8   14    2      0.026
  22    8   14   15    179.974
  22    8   14   38      0.026
   9    8   22   52    180.000
   9    8   22   53    180.000
   9    8   22   54    180.000
  13    8   22   52      0.026
  13    8   22   53    180.000
  13    8   22   54    179.974
  14    8   22   52    179.974
  14    8   22   53    180.000
  14    8   22   54      0.026
   8    9   10   11      0.026
   8    9   10   18    179.974
   8    9   10   35    179.974
  17    9   10   11    179.974
  17    9   10   18      0.026
  17    9   10   35      0.026
  34    9   10   11    179.974
  34    9   10   18      0.026
  34    9   10   35      0.026
   8    9   17   19      0.026
   8    9   17   42    179.974
   8    9   17   43    179.974
  10    9   17   19    179.974
  10    9   17   42      0.026
  10    9   17   43      0.026
  34    9   17   19    179.974
  34    9   17   42      0.026
  34    9   17   43      0.026
   9   10   11   12    179.974
   9   10   11   15      0.026
   9   10   11   36      0.026
  18   10   11   12      0.026
  18   10   11   15    179.974
  18   10   11   36    179.974
  35   10   11   12    179.974
  35   10   11   15      0.026
  35   10   11   36      0.026
   9   10   18   20    179.974
   9   10   18   44      0.026
   9   10   18   45      0.026
  11   10   18   20      0.026
  11   10   18   44    179.974
  11   10   18   45    179.974
  35   10   18   20    179.974
  35   10   18   44      0.026
  35   10   18   45      0.026
  10   11   12   16      0.026
  10   11   12   21    179.974
  10   11   12   25    179.974
  15   11   12   16    179.974
  15   11   12   21      0.026
  15   11   12   25      0.026
  36   11   12   16    179.974
  36   11   12   21      0.026
  36   11   12   25      0.026
  10   11   15   14      0.026
  10   11   15   39    179.974
  10   11   15   40    179.974
  12   11   15   14    179.974
  12   11   15   39      0.026
  12   11   15   40      0.026
  36   11   15   14      0.026
  36   11   15   39    179.974
  36   11   15   40    179.974
  11   12   16   20      0.026
  11   12   16   24    179.974
  11   12   16   41      0.026
  21   12   16   20    179.974
  21   12   16   24      0.026
  21   12   16   41    179.974
  25   12   16   20    179.974
  25   12   16   24      0.026
  25   12   16   41    179.974
  11   12   21   26    179.974
  11   12   21   50      0.026
  11   12   21   51      0.026
  16   12   21   26      0.026
  16   12   21   50    179.974
  16   12   21   51    179.974
  25   12   21   26    179.974
  25   12   21   50      0.026
  25   12   21   51      0.026
  11   12   25   58      0.026
  11   12   25   59      0.026
  11   12   25   60    179.974
  16   12   25   58    179.974
  16   12   25   59    179.974
  16   12   25   60      0.026
  21   12   25   58    179.974
  21   12   25   59    179.974
  21   12   25   60      0.026
   8   13   19   17      0.026
   8   13   19   46    179.974
   8   13   19   47    179.974
  23   13   19   17    179.974
  23   13   19   46      0.026
  23   13   19   47      0.026
  37   13   19   17    179.974
  37   13   19   46      0.026
  37   13   19   47      0.026
   8   13   23   28    179.974
   8   13   23   29      0.026
   8   13   23   55      0.026
  19   13   23   28      0.026
  19   13   23   29    179.974
  19   13   23   55    179.974
  37   13   23   28      0.026
  37   13   23   29    179.974
  37   13   23   55    179.974
   2   14   15   11    179.974
   2   14   15   39      0.026
   2   14   15   40      0.026
   8   14   15   11      0.026
   8   14   15   39    179.974
   8   14   15   40    179.974
  38   14   15   11    179.974
  38   14   15   39      0.026
  38   14   15   40      0.026
  12   16   20   18      0.026
  12   16   20   48    179.974
  12   16   20   49    179.974
  24   16   20   18    179.974
  24   16   20   48      0.026
  24   16   20   49      0.026
  41   16   20   18    179.974
  41   16   20   48      0.026
  41   16   20   49      0.026
  12   16   24   27      0.026
  12   16   24   56    179.974
  12   16   24   57    179.974
  20   16   24   27    179.974
  20   16   24   56      0.026
  20   16   24   57      0.026
  41   16   24   27    179.974
  41   16   24   56      0.026
  41   16   24   57      0.026
   9   17   19   13      0.026
   9   17   19   46    179.974
   9   17   19   47    179.974
  42   17   19   13    179.974
  42   17   19   46      0.026
  42   17   19   47      0.026
  43   17   19   13    179.974
  43   17   19   46      0.026
  43   17   19   47      0.026
  10   18   20   16      0.026
  10   18   20   48    179.974
  10   18   20   49    179.974
  44   18   20   16    179.974
  44   18   20   48      0.026
  44   18   20   49      0.026
  45   18   20   16    179.974
  45   18   20   48      0.026
  45   18   20   49      0.026
  12   21   26   27      0.026
  12   21   26   61    179.974
  12   21   26   62    179.974
  50   21   26   27    179.974
  50   21   26   61      0.026
  50   21   26   62      0.026
  51   21   26   27    179.974
  51   21   26   61      0.026
  51   21   26   62      0.026
  13   23   28   30    179.974
  13   23   28   65      0.026
  13   23   28   66      0.026
  29   23   28   30      0.026
  29   23   28   65    179.974
  29   23   28   66    179.974
  55   23   28   30      0.026
  55   23   28   65    179.974
  55   23   28   66    179.974
  13   23   29   67    179.974
  13   23   29   68      0.026
  13   23   29   69      0.026
  28   23   29   67      0.026
  28   23   29   68    179.974
  28   23   29   69    179.974
  55   23   29   67      0.026
  55   23   29   68    179.974
  55   23   29   69    179.974
  16   24   27    3    179.974
  16   24   27   26      0.026
  16   24   27   63      0.026
  56   24   27    3      0.026
  56   24   27   26    179.974
  56   24   27   63    179.974
  57   24   27    3      0.026
  57   24   27   26    179.974
  57   24   27   63    179.974
  21   26   27    3    179.974
  21   26   27   24      0.026
  21   26   27   63    179.974
  61   26   27    3      0.026
  61   26   27   24    179.974
  61   26   27   63      0.026
  62   26   27    3      0.026
  62   26   27   24    179.974
  62   26   27   63      0.026
  23   28   30   31    179.974
  23   28   30   70      0.026
  23   28   30   71      0.026
  65   28   30   31      0.026
  65   28   30   70    179.974
  65   28   30   71    179.974
  66   28   30   31      0.026
  66   28   30   70    179.974
  66   28   30   71    179.974
  28   30   31    4      0.026
  28   30   31    7    179.974
  70   30   31    4    179.974
  70   30   31    7      0.026
  71   30   31    4    179.974
  71   30   31    7      0.026
   7   32   33    5    179.974
   7   32   33    6      0.026
  74   32   33    5      0.026
  74   32   33    6    179.974
  75   32   33    5      0.026
  75   32   33    6    179.974


CHIRAL ATOMS
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974
  75   32   33    6    179.974