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sodium 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate
sodium 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate ID: AN-47798
CAS:863-57-0
Supplier:AN PharmaTech Co Ltd

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SMILES:[Na+].OC1C2(C(C3C(C4(C(CC3O)CC(O)CC4)C)C1)CCC2C(CCC(=O)NCC(=O)[O-])C)C	4119214
FORMULA: C26H42NNaO6
MASS: 487.6046
EXACT MASS: 487.2909824
INTERATOMIC DISTANCES

             Na   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Na   1    0.0000 
   O   2    8.4968     0.0000 
   O   3   10.9685     4.6176     0.0000 
   O   4   14.8062     6.4201     5.4149     0.0000 
   O   5    4.5826     5.0722     6.4386    10.7773     0.0000 
   O   6    1.0000     7.7680    10.0195    13.9965     3.6056     0.0000 
   O   7    2.0000     6.6400     9.5884    13.0247     3.6056     1.7320 
   N   8    3.4642     5.1362     7.6226    11.3578     1.7320     2.6458 
   C   9    8.7026     1.7320     3.0315     6.1969     4.5921     7.8465 
   C  10    9.4074     2.6457     2.0315     5.7704     5.0829     8.5106 
   C  11   10.3677     3.0000     1.7701     4.7858     6.0803     9.4833 
   C  12   10.6637     2.6457     2.6837     4.1971     6.5847     9.8270 
   C  13   11.6877     3.4921     3.0692     3.1555     7.6248    10.8594 
   C  14    7.8103     2.1709     3.4618     7.1733     3.6056     6.9283 
   C  15    9.0532     1.0000     3.6413     5.7544     5.2417     8.2587 
   C  16   10.0474     1.7320     3.5022     4.7666     6.2137     9.2578 
   C  17   12.3784     4.4241     2.7152     2.7889     8.1472    11.5138 
   C  18    9.0302     3.3392     1.9586     6.5758     4.5433     8.0922 
   C  19   11.1228     4.0415     0.9999     4.5718     6.7023    10.2074 
   C  20    8.0364     3.1209     2.9465     7.3784     3.5672     7.1005 
   C  21   12.1137     4.6536     1.7702     3.6451     7.7281    11.2095 
   C  22   12.0926     3.6432     4.1540     2.7889     8.2566    11.3161 
   C  23    8.0604     1.0000     4.0315     6.7459     4.2825     7.2597 
   C  24    6.9282     2.1370     4.4611     7.9233     3.0000     6.0827 
   C  25   13.4399     5.3422     3.6079     1.8082     9.2313    12.5835 
   C  26   11.0763     2.6748     3.6644     3.7537     7.2299    10.2916 
   C  27   13.1734     4.7067     4.7994     1.8081     9.3293    12.4004 
   C  28   13.8150     5.4624     4.5717     1.0000     9.7784    13.0006 
   C  29    6.0828     3.1016     5.0086     8.8639     2.0000     5.1961 
   C  30    7.0000     1.5385     5.0629     7.8300     3.6055     6.2449 
   C  31    5.1961     3.5319     6.0002     9.6379     1.7320     4.3589 
   C  32    4.3589     4.5308     6.6474    10.5679     1.0000     3.4641 
   C  33    2.6457     6.1184     8.3240    12.2797     2.0000     1.7320 
   C  34    1.7320     6.8036     9.2847    13.0810     3.0000     1.0000 
   H  35    9.8248     3.2528     1.4156     5.6444     5.4049     8.9066 
   H  36   10.2243     3.3495     1.2742     5.2175     5.8277     9.3131 
   H  37   10.0542     2.2146     2.6387     4.8170     5.9665     9.2122 
   H  38    7.3222     2.6622     3.7607     7.7622     3.0176     6.4170 
   H  39    8.4375     0.8743     3.8574     6.3688     4.6450     7.6393 
   H  40    9.8963     1.4156     4.1141     5.0108     6.2709     9.1471 
   H  41   10.6090     2.1829     3.7601     4.2398     6.8288     9.8347 
   H  42   12.8070     4.9968     2.6730     2.7479     8.4978    11.9241 
   H  43    9.6344     3.7155     1.3411     6.2017     5.1244     8.6907 
   H  44    8.9721     3.9010     2.0361     7.0255     4.4162     8.0115 
   H  45   10.5366     3.7645     0.8754     5.1430     6.0936     9.6138 
   H  46    8.1092     3.7405     2.8908     7.6870     3.5530     7.1478 
   H  47    7.4279     3.2671     3.5435     7.9576     2.9472     6.4869 
   H  48   12.7331     5.2049     2.2272     3.2850     8.3387    11.8275 
   H  49   12.2084     5.0650     1.4610     4.0756     7.7471    11.2830 
   H  50   11.4933     3.0283     4.0814     3.4089     7.7195    10.7265 
   H  51   12.1581     3.6619     4.7385     2.9620     8.4789    11.4156 
   H  52    7.5764     1.5679     4.0755     7.2511     3.6777     6.7469 
   H  53    7.7007     0.8743     4.6515     7.1355     4.2001     6.9435 
   H  54    8.5620     0.5572     4.0822     6.2613     4.8911     7.7882 
   H  55    6.3988     2.3410     5.0807     8.4143     2.7431     5.5843 
   H  56   14.0537     5.9549     4.0412     1.5037     9.8242    13.1936 
   H  57   13.4718     5.5760     3.2514     2.2687     9.1688    12.5918 
   H  58   10.5788     2.3164     3.2395     4.2274     6.6494     9.7734 
   H  59   10.7266     2.2435     4.1131     4.2021     7.0455     9.9737 
   H  60   11.5857     3.1165     4.1389     3.3284     7.8166    10.8205 
   H  61   13.0302     4.5336     5.2060     2.2686     9.3310    12.2883 
   H  62   13.7399     5.2541     5.3530     1.5037     9.9374    12.9785 
   H  63   14.2031     5.9380     4.5504     0.8755    10.0754    13.3682 
   H  64    8.8137     0.6200     5.0467     6.2900     5.5957     8.1291 
   H  65    6.5339     3.1906     4.4714     8.5833     2.1943     5.6148 
   H  66    5.7470     3.7173     5.2348     9.3557     1.4332     4.8211 
   H  67   11.4740     5.2286     0.6200     5.4551     6.9183    10.5148 
   H  68    6.3870     2.1231     5.5413     8.4496     3.1879     5.6451 
   H  69    7.1151     1.4168     5.4945     7.8358     4.0601     6.4222 
   H  70    7.6142     0.9973     4.6181     7.2102     4.0750     6.8484 
   H  71   15.0560     6.6039     5.9577     0.6199    11.1234    14.2696 
   H  72    4.8211     3.7213     6.5597     9.9860     2.0295     4.0507 
   H  73    5.6147     2.9714     5.8515     9.1915     2.3451     4.8280 
   H  74    3.5191     4.9782     7.8372    11.3072     2.2901     2.8292 
   H  75    3.1512     5.9358     7.8381    11.9639     1.4332     2.1829 
   H  76    2.4059     6.6630     8.6237    12.7481     2.1944     1.4156 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    2.0001     0.0000 
   C   9    7.0555     5.2387     0.0000 
   C  10    7.8562     5.9650     1.0000     0.0000 
   C  11    8.7697     6.9132     1.7320     1.0000     0.0000 
   C  12    8.9530     7.2019     2.0000     1.7320     1.0000     0.0000 
   C  13    9.9530     8.2289     3.0415     2.6902     1.7760     1.0416 
   C  14    6.2451     4.3589     0.9941     1.6117     2.5575     2.9791 
   C  15    7.2821     5.6141     1.0000     1.7320     2.0000     1.7320 
   C  16    8.2594     6.6128     1.7320     2.0000     1.7320     1.0000 
   C  17   10.7143     8.9150     3.6766     3.0693     2.0693     1.8001 
   C  18    7.6300     5.6654     1.6117     0.9941     1.8227     2.6955 
   C  19    9.6094     7.6997     2.6798     1.7603     1.0416     1.7760 
   C  20    6.6487     4.6765     1.6094     1.6094     2.5961     3.2999 
   C  21   10.5552     8.6738     3.5322     2.7088     1.8002     2.0694 
   C  22   10.2728     8.6703     3.6913     3.5694     2.7597     1.8378 
   C  23    6.3119     4.6159     1.0000     2.0000     2.6457     2.6457 
   C  24    5.2915     3.4640     1.7764     2.5819     3.4783     3.7443 
   C  25   11.7510     9.9757     4.7386     4.1543     3.1543     2.7996 
   C  26    9.2737     7.6462     2.6826     2.6801     2.0281     1.0282 
   C  27   11.3443     9.7546     4.7502     4.5413     3.6509     2.8243 
   C  28   12.0449    10.3635     5.1969     4.7851     3.8083     3.1971 
   C  29    4.5826     2.6457     2.6708     3.3251     4.2883     4.6690 
   C  30    5.1961     3.6054     2.0846     3.0569     3.7901     3.7928 
   C  31    3.6056     1.7320     3.5072     4.2573     5.1910     5.4721 
   C  32    3.0000     1.0000     4.3906     5.0512     6.0197     6.3815 
   C  33    1.7320     1.0000     6.1174     6.7803     7.7514     8.1023 
   C  34    1.0000     1.7321     6.9706     7.6838     8.6395     8.9326 
   H  35    8.3365     6.4106     1.6178     0.6200     0.9389     1.9004 
   H  36    8.7071     6.7975     1.8351     0.8695     0.6200     1.6199 
   H  37    8.3597     6.5909     1.3800     1.2347     0.8743     0.6200 
   H  38    5.8388     3.9009     1.6094     2.0957     3.0810     3.5765 
   H  39    6.6796     4.9952     0.8743     1.8397     2.3716     2.2900 
   H  40    8.0532     6.5052     2.0295     2.5068     2.3451     1.5967 
   H  41    8.7942     7.1890     2.3451     2.5068     2.0295     1.0812 
   H  42   11.1843     9.3497     4.1291     3.4223     2.4409     2.3538 
   H  43    8.2489     6.2814     1.9965     1.1149     1.6048     2.5790 
   H  44    7.6824     5.6913     2.1923     1.6056     2.3524     3.2737 
   H  45    9.0547     7.1275     2.2468     1.2647     0.9087     1.8710 
   H  46    6.8442     4.8480     2.1908     1.9925     2.9160     3.7237 
   H  47    6.0778     4.0932     1.9925     2.1908     3.1878     3.8334 
   H  48   11.1739     9.2938     4.1438     3.3287     2.4124     2.5785 
   H  49   10.7190     8.7988     3.7896     2.8769     2.0980     2.5711 
   H  50    9.6632     8.0810     3.1964     3.2038     2.5128     1.5217 
   H  51   10.2951     8.7740     3.9855     3.9954     3.2628     2.2912 
   H  52    5.8906     4.1153     1.1766     2.0939     2.9083     3.0874 
   H  53    5.8892     4.3019     1.6200     2.6200     3.2380     3.1407 
   H  54    6.7639     5.1427     1.1766     2.0939     2.5121     2.2883 
   H  55    4.7101     2.9435     2.3460     3.1926     4.0679     4.2678 
   H  56   12.3699    10.5897     5.3513     4.7422     3.7438     3.4194 
   H  57   11.8374    10.0126     4.7847     4.0929     3.1088     2.9530 
   H  58    8.8120     7.1321     2.0783     2.0726     1.5150     0.5640 
   H  59    8.8830     7.3303     2.6319     2.8554     2.3900     1.4299 
   H  60    9.7530     8.1751     3.2928     3.2922     2.5884     1.6017 
   H  61   11.1634     9.6464     4.8036     4.7227     3.9040     2.9915 
   H  62   11.8937    10.3331     5.3640     5.1602     4.2630     3.4442 
   H  63   12.4674    10.7425     5.5292     5.0221     4.0256     3.5414 
   H  64    6.9085     5.5255     2.2900     3.1407     3.3533     2.8292 
   H  65    5.1246     3.1512     2.4079     2.9123     3.9027     4.3928 
   H  66    4.3998     2.4059     3.1632     3.7087     4.6971     5.1598 
   H  67   10.1390     8.1619     3.6515     2.6516     2.3301     3.1829 
   H  68    4.5762     3.0148     2.6323     3.5716     4.3577     4.4040 
   H  69    5.2331     3.8241     2.4672     3.4654     4.0955     3.9516 
   H  70    5.8162     4.2047     1.5906     2.5886     3.2415     3.1848 
   H  71   13.2387    11.6249     6.5315     6.1789     5.2125     4.5433 
   H  72    3.1102     1.4155     3.9458     4.7574     5.6603     5.8635 
   H  73    3.8981     2.1828     3.1592     3.9974     4.8812     5.0668 
   H  74    1.7733     0.6200     5.2865     6.0834     6.9974     7.2013 
   H  75    2.3451     1.0812     5.7729     6.3747     7.3597     7.7706 
   H  76    2.0296     1.5968     6.5618     7.1716     8.1560     8.5577 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0195     0.0000 
   C  15    2.6798     1.8227     0.0000 
   C  16    1.7603     2.6955     1.0000     0.0000 
   C  17    1.0416     4.5906     3.5321     2.7087     0.0000 
   C  18    3.5939     1.6094     2.5575     2.9791     3.8053     0.0000 
   C  19    2.0694     3.3655     3.0415     2.6902     1.8002     2.1807 
   C  20    4.2916     0.9940     2.5961     3.2999     4.6548     0.9940 
   C  21    1.8002     4.3177     3.6767     3.0693     1.0417     3.2206 
   C  22    1.0850     4.6843     3.0639     2.0647     1.8499     4.5296 
   C  23    3.6420     1.1742     1.0000     2.0000     4.4288     2.4914 
   C  24    4.7781     1.0001     2.2533     3.2418     5.4528     2.5788 
   C  25    1.8501     5.6671     4.5103     3.6103     1.0850     4.8737 
   C  26    0.9999     3.6713     2.0349     1.0349     2.0416     3.6683 
   C  27    1.8751     5.7443     4.1487     3.1493     2.1555     5.4655 
   C  28    2.1555     6.1739     4.7672     3.7859     1.8750     5.6125 
   C  29    5.7096     1.7321     3.2470     4.2280     6.3204     3.0519 
   C  30    4.7681     1.7321     2.0895     3.0636     5.5836     3.3235 
   C  31    6.5018     2.6458     3.9113     4.9112     7.1837     4.0464 
   C  32    7.4191     3.4642     4.8748     5.8725     8.0511     4.6944 
   C  33    9.1370     5.1962     6.5563     7.5562     9.7823     6.3844 
   C  34    9.9578     6.0828     7.3307     8.3271    10.6467     7.3363 
   H  35    2.7098     2.1134     2.3125     2.4175     2.8711     0.9342 
   H  36    2.3345     2.4646     2.3680     2.2882     2.4392     1.3680 
   H  37    1.6615     2.3611     1.2347     0.8743     2.3602     2.2278 
   H  38    4.6136     0.6200     2.4267     3.3150     5.1393     1.8122 
   H  39    3.2737     1.3718     0.6200     1.6199     4.0824     2.4695 
   H  40    2.2029     2.9036     1.0813     0.6200     3.2096     3.4519 
   H  41    1.4308     3.3146     1.5968     0.6200     2.4600     3.4999 
   H  42    1.6616     4.9979     4.0782     3.2981     0.6200     4.0484 
   H  43    3.3571     2.1907     2.8393     3.0650     3.4131     0.6200 
   H  44    4.1270     1.9925     3.1606     3.5979     4.2380     0.6201 
   H  45    2.4330     2.8270     2.7790     2.6361     2.3553     1.5626 
   H  46    4.6704     1.6056     3.1878     3.8334     4.9200     1.1149 
   H  47    4.8459     1.1149     2.9160     3.7237     5.2539     1.6056 
   H  48    2.0980     4.9375     4.2427     3.5692     1.1173     3.8180 
   H  49    2.4124     4.4785     4.0706     3.5630     1.6388     3.2039 
   H  50    1.1539     4.1805     2.4937     1.5059     2.1343     4.1897 
   H  51    1.6818     4.9644     3.2386     2.2740     2.4640     4.9771 
   H  52    4.1140     0.7680     1.5679     2.5558     4.8254     2.3277 
   H  53    4.0935     1.6203     1.4158     2.3715     4.9395     3.0739 
   H  54    3.2206     1.7136     0.5572     1.4955     4.0881     2.7865 
   H  55    5.2889     1.6201     2.6776     3.6776     6.0088     3.1893 
   H  56    2.4640     6.2722     5.1296     4.2238     1.6817     5.4263 
   H  57    2.1344     5.6643     4.6850     3.8552     1.1539     4.7116 
   H  58    1.1765     3.0710     1.5304     0.5844     2.1336     3.0649 
   H  59    1.6199     3.5808     1.8054     0.9046     2.6616     3.8465 
   H  60    1.1766     4.2773     2.5900     1.6030     2.1336     4.2765 
   H  61    2.1702     5.7911     4.0967     3.1177     2.6562     5.6830 
   H  62    2.4873     6.3579     4.7394     3.7426     2.6637     6.0805 
   H  63    2.5171     6.4855     5.1873     4.2300     1.9783     5.7835 
   H  64    3.5407     2.7900     1.4158     1.8397     4.5333     3.9012 
   H  65    5.4320     1.4156     3.1407     4.0759     5.9635     2.5146 
   H  66    6.2010     2.1829     3.8166     4.7828     6.7549     3.2859 
   H  67    3.4254     4.0610     4.2468     4.0539     2.8973     2.5196 
   H  68    5.3855     2.1115     2.7083     3.6834     6.1900     3.7198 
   H  69    4.8661     2.2901     2.2202     3.1134     5.7511     3.8439 
   H  70    4.1513     1.5201     1.4716     2.4438     4.9804     3.0039 
   H  71    3.5106     7.5192     6.0109     5.0122     3.2843     7.0233 
   H  72    6.8776     3.1513     4.2322     5.2266     7.6108     4.6150 
   H  73    6.0806     2.4061     3.4392     4.4355     6.8175     3.9298 
   H  74    8.2110     4.4727     5.5536     6.5420     8.9520     5.8811 
   H  75    8.8108     4.8211     6.2884     7.2851     9.4100     5.9168 
   H  76    9.5969     5.6149     7.0548     8.0535    10.2048     6.7087 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.1354     0.0000 
   C  21    1.0417     4.1648     0.0000 
   C  22    3.1542     5.1179     2.7996     0.0000 
   C  23    3.6421     2.1425     4.4288     4.0634     0.0000 
   C  24    4.3422     1.7764     5.2661     5.3028     1.2826     0.0000 
   C  25    2.7917     5.7373     1.8377     2.1555     5.4453     6.5117 
   C  26    2.7062     4.1641     2.7114     1.0313     3.0348     4.2716 
   C  27    3.8200     6.1240     3.1972     1.0850     5.1484     6.3849 
   C  28    3.6752     6.3944     2.8242     1.8750     5.7550     6.9250 
   C  29    5.0540     2.0846     6.0329     6.2826     2.2825     1.0000 
   C  30    4.7636     2.6708     5.5817     5.0938     1.1603     1.0000 
   C  31    6.0058     3.0843     6.9630     6.9748     2.9114     1.7320 
   C  32    6.7645     3.7017     7.7555     7.9372     3.8783     2.6457 
   C  33    8.4838     5.3907     9.4816     9.6190     5.5563     4.3589 
   C  34    9.4075     6.3425    10.3918    10.3780     6.3355     5.1961 
   H  35    1.3014     1.8413     2.3237     3.6964     2.6173     3.1091 
   H  36    0.9028     2.2697     1.9017     3.3551     2.8248     3.4465 
   H  37    1.8834     2.7315     2.4427     2.3872     2.0699     3.1299 
   H  38    3.8025     0.9014     4.7934     5.3007     1.6699     0.9061 
   H  39    3.3917     2.2741     4.1306     3.6836     0.3800     1.6473 
   H  40    3.3102     3.6387     3.6572     2.2286     1.9884     3.2709 
   H  41    2.8551     3.8922     3.0207     1.4836     2.5913     3.8489 
   H  42    1.9040     4.9570     0.9051     2.4087     4.9382     5.9004 
   H  43    1.6841     1.6056     2.7210     4.3641     2.9546     3.1769 
   H  44    2.5111     1.1150     3.5442     5.0969     3.0057     2.8782 
   H  45    0.6200     2.5268     1.6617     3.4951     3.2399     3.8191 
   H  46    3.2735     0.6200     4.3151     5.5597     2.7621     2.2907 
   H  47    3.7553     0.6200     4.7835     5.6253     2.2673     1.5283 
   H  48    1.6387     4.7728     0.6199     2.9663     5.0260     5.8839 
   H  49    1.1173     4.1869     0.6200     3.4195     4.7376     5.4585 
   H  50    3.0993     4.6906     2.9530     0.6200     3.4884     4.7448 
   H  51    3.7410     5.4887     3.4194     0.6200     4.2197     5.4907 
   H  52    3.8344     1.7543     4.7081     4.6175     0.6200     0.6862 
   H  53    4.2474     2.6143     5.0045     4.3937     0.6200     1.3087 
   H  54    3.5490     2.6214     4.2227     3.5314     0.6200     1.8942 
   H  55    4.9523     2.3460     5.8626     5.7406     1.6776     0.6200 
   H  56    3.2987     6.3118     2.2911     2.6637     6.0651     7.1258 
   H  57    2.5516     5.6264     1.5216     2.6563     5.5710     6.5590 
   H  58    2.3401     3.5441     2.5714     1.6133     2.5185     3.7179 
   H  59    3.1959     4.2042     3.3022     1.4133     2.7750     4.0508 
   H  60    3.1528     4.7841     2.9765     0.5415     3.5842     4.8414 
   H  61    4.2107     6.2630     3.6892     1.1538     5.0838     6.3499 
   H  62    4.3869     6.7440     3.6971     1.6817     5.7373     6.9833 
   H  63    3.7307     6.6209     2.7803     2.4295     6.1582     7.2855 
   H  64    4.3865     3.7332     4.8915     3.5028     1.6199     2.7170 
   H  65    4.5927     1.5257     5.5972     6.0921     2.2615     1.0813 
   H  66    5.3866     2.2920     6.3936     6.8235     2.8737     1.5967 
   H  67    1.4157     3.4905     1.8699     4.5035     4.6515     5.0580 
   H  68    5.3070     2.9528     6.1558     5.7100     1.7612     1.1765 
   H  69    5.1064     3.2562     5.8551     5.0599     1.4714     1.6199 
   H  70    4.2412     2.5131     5.0185     4.4784     0.5992     1.1766 
   H  71    5.0828     7.7878     4.1937     2.9665     7.0100     8.2219 
   H  72    6.5157     3.6694     7.4488     7.2759     3.2413     2.1829 
   H  73    5.7577     3.0263     6.6750     6.4894     2.4458     1.4156 
   H  74    7.8377     4.9092     8.7820     8.5786     4.5702     3.5191 
   H  75    8.0476     4.9276     9.0594     9.3492     5.2930     4.0507 
   H  76    8.8436     5.7209     9.8562    10.1182     6.0566     4.8281 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.7604     0.0000 
   C  27    1.8751     2.1149     0.0000 
   C  28    1.0850     2.7880     1.0850     0.0000 
   C  29    7.3942     5.2525     7.3614     7.8640     0.0000 
   C  30    6.5890     4.0832     6.1736     6.8488     1.7320     0.0000 
   C  31    8.2437     5.9461     8.0598     8.6418     1.0000     2.0000 
   C  32    9.1231     6.9064     9.0213     9.5691     1.7320     3.0000 
   C  33   10.8530     8.5911    10.7040    11.2823     3.4641     4.5825 
   C  34   11.7078     9.3582    11.4606    12.0884     4.3589     5.2915 
   H  35    3.9403     2.9190     4.5847     4.6858     3.7659     3.6538 
   H  36    3.5057     2.6480     4.2035     4.2648     4.1521     3.9140 
   H  37    3.3931     1.4508     3.4122     3.8170     4.0494     3.2276 
   H  38    6.2215     4.2901     6.3572     6.7642     1.2581     1.8698 
   H  39    5.0871     2.6548     4.7685     5.3791     2.6460     1.5027 
   H  40    4.0302     1.2897     3.2916     4.0633     4.2709     2.9026 
   H  41    3.2385     0.4944     2.5661     3.2796     4.8395     3.6105 
   H  42    0.9404     2.6615     2.5250     1.9748     6.7291     6.0980 
   H  43    4.4530     3.5983     5.2274     5.2649     3.6718     3.8727 
   H  44    5.2819     4.2641     6.0021     6.0820     3.1661     3.7227 
   H  45    3.3831     2.8842     4.2667     4.2209     4.4834     4.3200 
   H  46    5.9885     4.6429     6.5312     6.7193     2.3888     3.2338 
   H  47    6.3381     4.6442     6.6533     6.9684     1.5660     2.5122 
   H  48    1.5080     3.0774     3.1508     2.5773     6.6526     6.1824 
   H  49    2.2821     3.2969     3.7866     3.3277     6.1538     5.8702 
   H  50    2.6563     0.5273     1.6817     2.4872     5.7334     4.4933 
   H  51    2.6638     1.3253     1.1539     2.1702     6.4856     5.1707 
   H  52    5.8721     3.5863     5.7001     6.2542     1.6800     1.0001 
   H  53    5.9260     3.3857     5.4730     6.1574     2.2410     0.7008 
   H  54    5.0586     2.5156     4.6140     5.2814     2.8925     1.5688 
   H  55    7.0557     4.7124     6.8255     7.4201     0.8743     0.8743 
   H  56    0.6199     3.3505     2.1701     1.1538     8.0015     7.2089 
   H  57    0.6200     3.1132     2.4873     1.6817     7.3961     6.7285 
   H  58    3.0263     0.6200     2.6800     3.2376     4.6855     3.6172 
   H  59    3.3506     0.6200     2.4638     3.2735     5.0483     3.7307 
   H  60    2.6171     0.6200     1.5913     2.4150     5.8303     4.5859 
   H  61    2.4873     2.1210     0.6200     1.6818     7.3419     6.0435 
   H  62    2.1701     2.7120     0.6199     1.1539     7.9642     6.7414 
   H  63    0.9440     3.2714     1.7050     0.6200     8.1990     7.2767 
   H  64    5.3716     2.6238     4.5232     5.3673     3.6550     2.0010 
   H  65    7.0460     5.0729     7.1567     7.5846     0.6200     2.0295 
   H  66    7.8363     5.7971     7.8963     8.3561     0.6200     2.3451 
   H  67    3.6566     4.1208     5.0418     4.6841     5.5687     5.6787 
   H  68    7.2023     4.7018     6.7884     7.4687     1.5200     0.6199 
   H  69    6.7116     4.0866     6.1214     6.8745     2.2900     0.6200 
   H  70    5.9770     3.4650     5.5597     6.2287     2.1114     0.6200 
   H  71    2.3705     3.9802     1.8988     1.4158     9.1820     8.0591 
   H  72    8.6556     6.2566     8.3586     8.9961     1.5968     2.1943 
   H  73    7.8600     5.4673     7.5731     8.2007     1.0813     1.4332 
   H  74    9.9954     7.5667     9.6577    10.3207     2.8292     3.4848 
   H  75   10.4881     8.3182    10.4328    10.9642     3.1021     4.3997 
   H  76   11.2820     9.0878    11.2026    11.7488     3.8917     5.1245 

              C  31      C  32      C  33      C  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   C  33    2.6457     1.7320     0.0000 
   C  34    3.4641     2.6458     1.0000     0.0000 
   H  35    4.7309     5.4678     7.1842     8.1125     0.0000 
   H  36    5.1032     5.8655     7.5874     8.5072     0.4356     0.0000 
   H  37    4.8599     5.7637     7.4861     8.3225     1.5645     1.4139 
   H  38    2.2404     2.9633     4.6882     5.6050     2.5098     2.9025 
   H  39    3.2914     4.2568     5.9363     6.7136     2.4584     2.6158 
   H  40    4.8486     5.8353     7.4739     8.1931     2.9791     2.8845 
   H  41    5.4998     6.4695     8.1417     8.8947     2.8418     2.6358 
   H  42    7.6234     8.4606    10.1923    11.0779     3.1258     2.6914 
   H  43    4.6664     5.3070     6.9890     7.9460     0.6793     1.0240 
   H  44    4.1638     4.6986     6.3349     7.3106     1.4180     1.8204 
   H  45    5.4492     6.1814     7.8942     8.8267     0.7183     0.4186 
   H  46    3.3727     3.8515     5.4738     6.4523     2.0490     2.4828 
   H  47    2.5583     3.1083     4.7824     5.7414     2.4598     2.8863 
   H  48    7.5827     8.3747    10.1001    11.0115     2.9339     2.5165 
   H  49    7.1139     7.8538     9.5653    10.4992     2.3882     2.0139 
   H  50    6.3960     7.3667     9.0368     9.7826     3.4219     3.1304 
   H  51    7.1110     8.0920     9.7416    10.4595     4.1871     3.8732 
   H  52    2.3882     3.3249     5.0287     5.8454     2.6746     2.9612 
   H  53    2.6664     3.6632     5.2741     5.9920     3.2372     3.4413 
   H  54    3.4667     4.4493     6.1013     6.8467     2.7048     2.8211 
   H  55    1.2347     2.2146     3.8787     4.6695     3.7275     4.0596 
   H  56    8.8578     9.7317    11.4624    12.3217     4.4969     4.0613 
   H  57    8.2848     9.1279    10.8599    11.7419     3.7926     3.3591 
   H  58    5.4171     6.3621     8.0621     8.8538     2.3551     2.1267 
   H  59    5.6632     6.6444     8.2952     9.0220     3.2024     2.9975 
   H  60    6.4913     7.4626     9.1316     9.8757     3.5019     3.2048 
   H  61    7.9805     8.9594    10.6130    11.3323     4.8424     4.4899 
   H  62    8.6470     9.6142    11.2888    12.0324     5.1942     4.8074 
   H  63    9.0134     9.9190    11.6425    12.4726     4.8494     4.4174 
   H  64    3.9946     4.9933     6.5198     7.1488     3.7279     3.7726 
   H  65    1.5968     2.1829     3.8917     4.8281     3.2926     3.6987 
   H  66    1.0813     1.4156     3.1022     4.0507     4.0856     4.4942 
   H  67    6.5651     7.1782     8.8343     9.8049     2.0352     1.8796 
   H  68    1.4956     2.4825     4.0019     4.6842     4.1487     4.4385 
   H  69    2.3716     3.3533     4.8212     5.4428     4.0790     4.2962 
   H  70    2.5558     3.5505     5.1724     5.9015     3.2026     3.4216 
   H  71    9.9182    10.8665    12.5639    13.3383     6.0988     5.6795 
   H  72    0.6200     1.0813     2.4059     3.1021     5.2590     5.6157 
   H  73    0.6200     1.5967     3.1511     3.8917     4.5194     4.8619 
   H  74    1.8397     1.4158     1.4157     1.8397     6.5685     6.9358 
   H  75    2.4059     1.4156     0.6200     1.5968     6.7462     7.1588 
   H  76    3.1512     2.1829     0.6201     1.0813     7.5422     7.9555 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.9620     0.0000 
   H  39    1.7320     1.9316     0.0000 
   H  40    1.4767     3.5075     1.6309     0.0000 
   H  41    1.2868     3.9343     2.2128     0.7971     0.0000 
   H  42    2.8727     5.5167     4.6047     3.8164     3.0759     0.0000 
   H  43    2.2292     2.4310     2.8706     3.6040     3.5128     3.5856 
   H  44    2.8336     2.0163     3.0268     4.0711     4.1120     4.4140 
   H  45    1.7677     3.2266     3.0343     3.2443     2.9295     2.5145 
   H  46    3.1937     1.3847     2.8907     4.2101     4.4078     5.1569 
   H  47    3.2427     0.6504     2.4866     3.9911     4.3334     5.5696 
   H  48    3.0092     5.4121     4.7187     4.1327     3.4432     0.6280 
   H  49    2.8561     4.8980     4.4696     4.1677     3.5758     1.3533 
   H  50    1.9772     4.8002     3.1100     1.6127     0.8972     2.7407 
   H  51    2.7732     5.5844     3.8457     2.2688     1.6543     3.0084 
   H  52    2.4801     1.1136     0.9679     2.5979     3.1629     5.2965 
   H  53    2.6008     1.9788     0.8743     2.2036     2.9108     5.4717 
   H  54    1.7852     2.2596     0.3475     1.3883     2.0480     4.6354 
   H  55    3.6631     1.4478     2.0576     3.6207     4.2651     6.4744 
   H  56    4.0111     6.8197     5.7070     4.6297     3.8349     1.3954 
   H  57    3.5012     6.1867     5.2295     4.3350     3.5643     0.6711 
   H  58    0.8384     3.6877     2.1417     1.0965     0.5206     2.7312 
   H  59    1.6439     4.1981     2.4036     0.8308     0.3620     3.2816 
   H  60    2.0678     4.8970     3.2060     1.7009     0.9934     2.7344 
   H  61    3.5316     6.4104     4.7081     3.1413     2.5026     3.0841 
   H  62    4.0310     6.9721     5.3580     3.8448     3.1472     2.9499 
   H  63    4.1564     7.0583     5.7881     4.5599     3.7658     1.8786 
   H  64    2.5086     3.2797     1.4673     1.3414     2.1356     5.1317 
   H  65    3.7758     0.8250     2.5853     4.2081     4.6956     6.3347 
   H  66    4.5406     1.6163     3.2280     4.8582     5.3991     7.1309 
   H  67    3.2044     4.3314     4.4757     4.6712     4.2641     2.7199 
   H  68    3.8308     2.0759     2.1154     3.5100     4.2273     6.6959 
   H  69    3.4360     2.4817     1.7262     2.8318     3.5967     6.2974 
   H  70    2.6320     1.8578     0.9000     2.3017     2.9948     5.5047 
   H  71    5.1586     8.1197     6.6303     5.1884     4.4488     3.3089 
   H  72    5.2625     2.8028     3.6173     5.0966     5.7926     8.0749 
   H  73    4.4669     2.1315     2.8228     4.3244     5.0072     7.2870 
   H  74    6.6023     4.0793     4.9431     6.3775     7.0953     9.4155 
   H  75    7.1512     4.2798     5.6711     7.2502     7.8838     9.7964 
   H  76    7.9387     5.0765     6.4359     7.9989     8.6476    10.5932 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8294     0.0000 
   H  45    1.0721     1.9014     0.0000 
   H  46    1.6106     0.8638     2.6536     0.0000 
   H  47    2.2066     1.6106     3.1467     0.8294     0.0000 
   H  48    3.2969     4.1108     2.2554     4.9016     5.3923     0.0000 
   H  49    2.6384     3.4249     1.6724     4.2478     4.8052     0.7983 
   H  50    4.1007     4.7817     3.3379     5.1700     5.1662     3.2327 
   H  51    4.8632     5.5633     4.0462     5.9668     5.9613     3.5781 
   H  52    2.8726     2.7530     3.3577     2.3548     1.7483     5.3203 
   H  53    3.5601     3.5581     3.8574     3.2230     2.6212     5.5930 
   H  54    3.1585     3.3553     3.2385     3.2376     2.8273     4.7943 
   H  55    3.7920     3.4588     4.4359     2.8119     2.0043     6.4786 
   H  56    4.9782     5.8072     3.9062     6.5387     6.9177     1.8377 
   H  57    4.2356     5.0618     3.1679     5.8171     6.2397     1.0395 
   H  58    3.0316     3.6675     2.4110     4.0252     4.0276     3.0363 
   H  59    3.8720     4.4610     3.2879     4.7331     4.6245     3.6902 
   H  60    4.1802     4.8666     3.4048     5.2612     5.2615     3.2389 
   H  61    5.5055     6.2475     4.6031     6.7121     6.7595     3.7027 
   H  62    5.8313     6.6121     4.8552     7.1494     7.2727     3.5766 
   H  63    5.3819     6.2095     4.3153     6.8981     7.2126     2.4095 
   H  64    4.2375     4.4784     4.1778     4.3521     3.8870     5.4064 
   H  65    3.1303     2.5744     4.0028     1.7764     0.9643     6.2143 
   H  66    3.8954     3.2854     4.7932     2.4445     1.6932     7.0103 
   H  67    1.9004     2.5034     1.4685     3.3672     4.0701     2.1769 
   H  68    4.2999     4.0508     4.8354     3.4585     2.6699     6.7617 
   H  69    4.3637     4.2800     4.7111     3.8330     3.1274     6.4388 
   H  70    3.5034     3.4750     3.8357     3.1180     2.5025     5.6116 
   H  71    6.6807     7.4975     5.6353     8.1272     8.3527     3.8682 
   H  72    5.2338     4.7611     5.9755     3.9825     3.1625     8.0667 
   H  73    4.5427     4.1378     5.2320     3.4146     2.5854     7.2914 
   H  74    6.5009     5.9675     7.2866     5.1477     4.3570     9.4007 
   H  75    6.5117     5.8287     7.4484     4.9650     4.3113     9.6753 
   H  76    7.3007     6.6077     8.2434     5.7440     5.1036    10.4720 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    3.5623     0.0000 
   H  51    4.0394     0.7982     0.0000 
   H  52    4.9497     4.0586     4.8061     0.0000 
   H  53    5.3349     3.7926     4.4723     0.8768     0.0000 
   H  54    4.5999     2.9384     3.6443     1.2400     0.8768     0.0000 
   H  55    6.0693     5.1614     5.8791     1.1838     1.4668     2.2352 
   H  56    2.6360     3.2052     3.1135     6.4891     6.5453     5.6772 
   H  57    1.8377     3.0951     3.2053     5.9472     6.0900     5.2413 
   H  58    3.1030     1.1470     1.9452     3.0372     2.9328     2.0565 
   H  59    3.8737     0.7933     1.4479     3.3684     3.0307     2.1965 
   H  60    3.5888     0.0971     0.7057     4.1553     3.8851     3.0325 
   H  61    4.2946     1.6134     0.8728     5.6643     5.3449     4.5139 
   H  62    4.2638     2.2523     1.6134     6.2976     6.0407     5.1905 
   H  63    3.2003     3.0253     2.7737     6.6273     6.5944     5.7180 
   H  64    5.3524     2.8838     3.4189     2.1790     1.4157     1.1265 
   H  65    5.6745     5.5747     6.3498     1.6436     2.3864     2.8803 
   H  66    6.4635     6.2883     7.0509     2.2604     2.8598     3.4893 
   H  67    1.3803     4.5007     5.1072     4.6888     5.2715     4.6965 
   H  68    6.4202     5.1073     5.7754     1.4777     1.3166     2.1883 
   H  69    6.1930     4.4445     5.0621     1.5273     0.8590     1.6633 
   H  70    5.3354     3.8811     4.5701     0.7650     0.1322     0.9496 
   H  71    4.6514     3.5762     3.0129     7.5417     7.3595     6.4941 
   H  72    7.6296     6.6811     7.3650     2.7855     2.8933     3.7446 
   H  73    6.8741     5.8985     6.5930     1.9926     2.1230     2.9601 
   H  74    8.9485     7.9767     8.6390     4.1266     4.1849     5.0511 
   H  75    9.1139     8.7811     9.5076     4.7335     5.0722     5.8647 
   H  76    9.9078     9.5444    10.2622     5.5078     5.8081     6.6179 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    7.6728     0.0000 
   H  57    7.1277     0.7983     0.0000 
   H  58    4.1893     3.6405     3.2756     0.0000 
   H  59    4.4313     3.9277     3.7258     0.8768     0.0000 
   H  60    5.2567     3.1572     3.0698     1.2400     0.8768     0.0000 
   H  61    6.7477     2.7883     3.0943     2.7327     2.3179     1.5162 
   H  62    7.4123     2.3066     2.7883     3.2897     3.0140     2.1580 
   H  63    7.8047     0.6739     1.3988     3.6616     3.7966     2.9608 
   H  64    2.8526     5.9703     5.6684     2.4009     2.0938     2.9620 
   H  65    1.2869     7.6435     7.0052     4.4797     4.9395     5.6718 
   H  66    1.4767     8.4357     7.8013     5.2163     5.6219     6.3854 
   H  67    5.6766     4.0125     3.2145     3.7460     4.6086     4.5495 
   H  68    0.6950     7.8222     7.3316     4.2368     4.3399     5.1993 
   H  69    1.4157     7.3287     6.9045     3.6919     3.6576     4.5321 
   H  70    1.3471     6.5967     6.1287     2.9977     3.1256     3.9743 
   H  71    8.6868     2.1171     2.8673     4.5044     4.3620     3.4875 
   H  72    1.6022     9.2733     8.7293     5.7589     5.9239     6.7745 
   H  73    0.8135     8.4780     7.9393     4.9641     5.1482     5.9925 
   H  74    2.9435    10.6134    10.0705     7.0833     7.2080     8.0687 
   H  75    3.6297    11.0917    10.4664     7.7685     8.0600     8.8771 
   H  76    4.3843    11.8865    11.2631     8.5449     8.8144     9.6400 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    0.7983     0.0000 
   H  63    2.2986     1.7129     0.0000 
   H  64    4.2752     5.0317     5.8833     0.0000 
   H  65    7.1879     7.7689     7.8829     3.7848     0.0000 
   H  66    7.9005     8.5042     8.6659     4.2744     0.7970     0.0000 
   H  67    5.4969     5.5608     4.5801     5.6460     5.0148     5.7627 
   H  68    6.6481     7.3529     7.8956     2.5266     1.9809     2.0775 
   H  69    5.9306     6.6627     7.3399     1.7069     2.6367     2.8866 
   H  70    5.4422     6.1316     6.6579     1.5469     2.2546     2.7298 
   H  71    2.2133     1.4161     1.4685     6.4179     8.9343     9.6944 
   H  72    8.2377     8.9318     9.3947     4.1140     2.2064     1.6889 
   H  73    7.4651     8.1505     8.5977     3.4057     1.6889     1.4516 
   H  74    9.5112    10.2216    10.7279     5.3105     3.3946     2.7170 
   H  75   10.3748    11.0274    11.3005     6.3806     3.4641     2.6671 
   H  76   11.1316    11.7938    12.0907     7.0839     4.2612     3.4642 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    6.1504     0.0000 
   H  69    6.1141     0.8768     0.0000 
   H  70    5.2378     1.2400     0.8768     0.0000 
   H  71    6.0271     8.6760     8.0193     7.4426     0.0000 
   H  72    7.1342     1.5993     2.4188     2.8003    10.2368     0.0000 
   H  73    6.4385     0.8860     1.7577     2.0229     9.4473     0.7970 
   H  74    8.3973     2.8694     3.6056     4.1018    11.5439     1.3414 
   H  75    8.3320     3.8558     4.7107     4.9616    12.2720     2.3121 
   H  76    9.1108     4.5587     5.3939     5.7017    13.0494     2.9753 

              H  73      H  74      H  75      H  76
              --------------------------------------------
   H  73    0.0000 
   H  74    2.1355     0.0000 
   H  75    2.9752     1.6620     0.0000 
   H  76    3.6917     2.0354     0.7971     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   -0.5000000000
   O   7   -0.5000000000
   N   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
   C  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
  15    2   64   C3   O3   HO    120.002
  19    3   67   C3   O3   HO    120.002
  28    4   71   C3   O3   HO    120.008
  32    8   33   C2  Nam   C3    120.002
  32    8   74   C2  Nam   HC    120.009
  33    8   74   C3  Nam   HC    119.989
  10    9   14   C3   C3   C3    107.850
  10    9   15   C3   C3   C3    120.001
  10    9   23   C3   C3   C3    179.974
  14    9   15   C3   C3   C3    132.149
  14    9   23   C3   C3   C3     72.150
  15    9   23   C3   C3   C3     59.999
   9   10   11   C3   C3   C3    120.001
   9   10   18   C3   C3   C3    107.850
   9   10   35   C3   C3   HC    173.926
  11   10   18   C3   C3   C3    132.149
  11   10   35   C3   C3   HC     66.073
  18   10   35   C3   C3   HC     66.076
  10   11   12   C3   C3   C3    119.999
  10   11   19   C3   C3   C3    119.115
  10   11   36   C3   C3   HC     59.555
  12   11   19   C3   C3   C3    120.886
  12   11   36   C3   C3   HC    179.554
  19   11   36   C3   C3   HC     59.560
  11   12   13   C3   C3   C3    120.885
  11   12   16   C3   C3   C3    120.001
  11   12   37   C3   C3   HC     60.002
  13   12   16   C3   C3   C3    119.114
  13   12   37   C3   C3   HC    179.113
  16   12   37   C3   C3   HC     59.998
  12   13   17   C3   C3   C3    119.560
  12   13   22   C3   C3   C3    119.566
  12   13   26   C3   C3   C3     60.444
  17   13   22   C3   C3   C3    120.874
  17   13   26   C3   C3   C3    179.974
  22   13   26   C3   C3   C3     59.122
   9   14   20   C3   C3   C3    108.101
   9   14   24   C3   C3   C3    125.950
   9   14   38   C3   C3   HC    171.076
  20   14   24   C3   C3   C3    125.949
  20   14   38   C3   C3   HC     62.975
  24   14   38   C3   C3   HC     62.974
   2   15    9   O3   C3   C3    120.001
   2   15   16   O3   C3   C3    120.001
   2   15   39   O3   C3   HC     59.998
   9   15   16   C3   C3   C3    119.999
   9   15   39   C3   C3   HC     60.002
  16   15   39   C3   C3   HC    179.974
  12   16   15   C3   C3   C3    120.001
  12   16   40   C3   C3   HC    159.996
  12   16   41   C3   C3   HC     79.997
  15   16   40   C3   C3   HC     80.004
  15   16   41   C3   C3   HC    160.002
  40   16   41   HC   C3   HC     79.999
  13   17   21   C3   C3   C3    119.558
  13   17   25   C3   C3   C3    120.891
  13   17   42   C3   C3   HC    179.333
  21   17   25   C3   C3   C3    119.551
  21   17   42   C3   C3   HC     59.775
  25   17   42   C3   C3   HC     59.776
  10   18   20   C3   C3   C3    108.101
  10   18   43   C3   C3   HC     83.968
  10   18   44   C3   C3   HC    167.927
  20   18   43   C3   C3   HC    167.931
  20   18   44   C3   C3   HC     83.971
  43   18   44   HC   C3   HC     83.959
   3   19   11   O3   C3   C3    120.222
   3   19   21   O3   C3   C3    120.222
   3   19   45   O3   C3   HC     60.108
  11   19   21   C3   C3   C3    119.556
  11   19   45   C3   C3   HC     60.114
  21   19   45   C3   C3   HC    179.670
  14   20   18   C3   C3   C3    108.098
  14   20   46   C3   C3   HC    167.931
  14   20   47   C3   C3   HC     83.971
  18   20   46   C3   C3   HC     83.971
  18   20   47   C3   C3   HC    167.931
  46   20   47   HC   C3   HC     83.959
  17   21   19   C3   C3   C3    119.554
  17   21   48   C3   C3   HC     80.147
  17   21   49   C3   C3   HC    160.306
  19   21   48   C3   C3   HC    160.299
  19   21   49   C3   C3   HC     80.140
  48   21   49   HC   C3   HC     80.159
  13   22   27   C3   C3   C3    119.566
  13   22   50   C3   C3   HC     80.145
  13   22   51   C3   C3   HC    160.284
  27   22   50   C3   C3   HC    160.289
  27   22   51   C3   C3   HC     80.150
  50   22   51   HC   C3   HC     80.139
   9   23   52   C3   C3   HC     90.000
   9   23   53   C3   C3   HC    179.974
   9   23   54   C3   C3   HC     90.000
  52   23   53   HC   C3   HC     90.000
  52   23   54   HC   C3   HC    179.974
  53   23   54   HC   C3   HC     90.000
  14   24   29   C3   C3   C3    120.000
  14   24   30   C3   C3   C3    120.001
  14   24   55   C3   C3   HC    179.974
  29   24   30   C3   C3   C3    119.999
  29   24   55   C3   C3   HC     60.001
  30   24   55   C3   C3   HC     59.998
  17   25   28   C3   C3   C3    119.553
  17   25   56   C3   C3   HC    160.302
  17   25   57   C3   C3   HC     80.149
  28   25   56   C3   C3   HC     80.145
  28   25   57   C3   C3   HC    160.298
  56   25   57   HC   C3   HC     80.153
  13   26   58   C3   C3   HC     89.998
  13   26   59   C3   C3   HC    179.974
  13   26   60   C3   C3   HC     90.002
  58   26   59   HC   C3   HC     90.000
  58   26   60   HC   C3   HC    179.974
  59   26   60   HC   C3   HC     90.000
  22   27   28   C3   C3   C3    119.552
  22   27   61   C3   C3   HC     80.145
  22   27   62   C3   C3   HC    160.300
  28   27   61   C3   C3   HC    160.303
  28   27   62   C3   C3   HC     80.148
  61   27   62   HC   C3   HC     80.155
   4   28   25   O3   C3   C3    120.224
   4   28   27   O3   C3   C3    120.213
   4   28   63   O3   C3   HC     60.114
  25   28   27   C3   C3   C3    119.563
  25   28   63   C3   C3   HC     60.110
  27   28   63   C3   C3   HC    179.673
  24   29   31   C3   C3   C3    120.001
  24   29   65   C3   C3   HC     80.004
  24   29   66   C3   C3   HC    159.996
  31   29   65   C3   C3   HC    159.995
  31   29   66   C3   C3   HC     80.002
  65   29   66   HC   C3   HC     79.992
  24   30   68   C3   C3   HC     90.002
  24   30   69   C3   C3   HC    179.974
  24   30   70   C3   C3   HC     89.998
  68   30   69   HC   C3   HC     90.007
  68   30   70   HC   C3   HC    179.974
  69   30   70   HC   C3   HC     89.994
  29   31   32   C3   C3   C2    120.001
  29   31   72   C3   C3   HC    159.995
  29   31   73   C3   C3   HC     80.002
  32   31   72   C2   C3   HC     80.004
  32   31   73   C2   C3   HC    159.996
  72   31   73   HC   C3   HC     79.992
   5   32    8   O2   C2  Nam    120.005
   5   32   31   O2   C2   C3    119.999
   8   32   31  Nam   C2   C3    119.996
   8   33   34  Nam   C3  Cac    120.007
   8   33   75  Nam   C3   HC     79.998
   8   33   76  Nam   C3   HC    159.992
  34   33   75  Cac   C3   HC    159.995
  34   33   76  Cac   C3   HC     80.001
  75   33   76   HC   C3   HC     79.993
   6   34    7 O.co2  Cac O.co2    119.999
   6   34   33 O.co2  Cac   C3    120.001
   7   34   33 O.co2  Cac   C3    119.999


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


CHIRAL ATOMS
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974
  76   33   34    7    179.974