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3-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid
3-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid ID: API-45509
CAS:2304-89-4
Supplier:APIchem

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SMILES:O[C@@H]1[C@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)CC(=O)CC4)C)C1)CC[C@H]2[C@@H](CCC(=O)O)C)C	ChemMol.com
FORMULA: C24H38O5
MASS: 406.5555
EXACT MASS: 406.2719243
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.6176     0.0000 
   O   3    6.4201     5.4149     0.0000 
   O   4    5.1363     7.6226    11.3578     0.0000 
   O   5    5.0722     6.4386    10.7773     1.7321     0.0000 
   C   6    1.7320     3.0315     6.1969     5.2388     4.5921     0.0000 
   C   7    2.6457     2.0315     5.7704     5.9651     5.0829     1.0000 
   C   8    3.0000     1.7701     4.7858     6.9133     6.0803     1.7320 
   C   9    2.6458     2.6838     4.1970     7.2020     6.5848     2.0000 
   C  10    3.4922     3.0693     3.1554     8.2290     7.6249     3.0416 
   C  11    2.1709     3.4618     7.1733     4.3590     3.6056     0.9941 
   C  12    1.0000     3.6413     5.7544     5.6142     5.2417     1.0000 
   C  13    1.7321     3.5022     4.7665     6.6130     6.2138     1.7321 
   C  14    3.3392     1.9586     6.5758     5.6654     4.5433     1.6117 
   C  15    4.4241     2.7152     2.7889     8.9151     8.1472     3.6766 
   C  16    4.0415     1.0000     4.5717     7.6998     6.7024     2.6799 
   C  17    3.1209     2.9465     7.3784     4.6765     3.5672     1.6094 
   C  18    4.6535     1.7702     3.6451     8.6738     7.7280     3.5321 
   C  19    3.6431     4.1540     2.7889     8.6703     8.2566     3.6913 
   C  20    1.0000     4.0315     6.7459     4.6160     4.2825     1.0000 
   C  21    2.1370     4.4611     7.9233     3.4641     3.0000     1.7764 
   C  22    2.6749     3.6645     3.7536     7.6464     7.2300     2.6827 
   C  23    5.3422     3.6079     1.8082     9.9758     9.2313     4.7386 
   C  24    4.7067     4.7994     1.8081     9.7546     9.3293     4.7502 
   C  25    5.4624     4.5717     1.0000    10.3636     9.7784     5.1969 
   C  26    3.1016     5.0086     8.8639     2.6458     2.0000     2.6708 
   C  27    1.5384     5.0629     7.8299     3.6056     3.6056     2.0845 
   C  28    3.5318     6.0002     9.6378     1.7321     1.7321     3.5071 
   C  29    4.5307     6.6473    10.5678     1.0001     1.0000     4.3906 
   H  30    3.4791     1.1882     5.6143     6.5832     5.5373     1.8474 
   H  31    3.4983     1.1220     5.3869     6.7687     5.7483     1.9235 
   H  32    2.0791     2.6589     5.0470     6.3648     5.7372     1.1500 
   H  33    2.8572     3.8909     7.9819     3.7430     2.8030     1.8385 
   H  34    0.8743     3.8574     6.3688     4.9952     4.6450     0.8743 
   H  35    1.4156     4.1141     5.0108     6.5052     6.2709     2.0295 
   H  36    2.1829     3.7602     4.2398     7.1890     6.8289     2.3452 
   H  37    3.7155     1.3411     6.2017     6.2815     5.1244     1.9965 
   H  38    3.9009     2.0362     7.0255     5.6913     4.4161     2.1922 
   H  39    5.2121     2.6937     2.7680     9.5162     8.6355     4.3075 
   H  40    4.6616     0.8755     4.5504     8.1971     7.1218     3.2722 
   H  41    3.7405     2.8908     7.6870     4.8481     3.5530     2.1908 
   H  42    3.2671     3.5435     7.9576     4.0932     2.9472     1.9925 
   H  43    5.2049     2.2272     3.2850     9.2938     8.3387     4.1438 
   H  44    5.0650     1.4611     4.0755     8.7989     7.7472     3.7896 
   H  45    3.0283     4.0814     3.4089     8.0811     7.7195     3.1964 
   H  46    3.6619     4.7385     2.9620     8.7740     8.4789     3.9855 
   H  47    1.5679     4.0755     7.2511     4.1154     3.6777     1.1766 
   H  48    0.8743     4.6515     7.1355     4.3019     4.2001     1.6200 
   H  49    0.5572     4.0822     6.2613     5.1427     4.8911     1.1766 
   H  50    1.5613     4.2060     7.3479     4.0131     3.6200     1.3015 
   H  51    2.3163     3.2397     4.2274     7.1321     6.6494     2.0784 
   H  52    2.2436     4.1131     4.2020     7.3305     7.0456     2.6320 
   H  53    3.1165     4.1389     3.3284     8.1752     7.8166     3.2928 
   H  54    5.9549     4.0412     1.5037    10.5897     9.8242     5.3513 
   H  55    5.5759     3.2515     2.2686    10.0127     9.1688     4.7847 
   H  56    4.5336     5.2060     2.2686     9.6464     9.3310     4.8036 
   H  57    5.2541     5.3530     1.5037    10.3332     9.9374     5.3640 
   H  58    0.6201     5.0467     6.2899     5.5256     5.5958     2.2901 
   H  59    3.1905     4.4713     8.5832     3.1513     2.1944     2.4078 
   H  60    3.7173     5.2348     9.3557     2.4060     1.4332     3.1632 
   H  61    5.2286     0.6200     5.4550     8.1621     6.9184     3.6515 
   H  62    2.1231     5.5413     8.4496     3.0148     3.1879     2.6323 
   H  63    1.4168     5.4945     7.8358     3.8242     4.0601     2.4672 
   H  64    0.9973     4.6181     7.2102     4.2047     4.0750     1.5906 
   H  65    3.7213     6.5597     9.9860     1.4156     2.0295     3.9458 
   H  66    2.9713     5.8514     9.1914     2.1829     2.3452     3.1592 
   H  67    5.7445     8.0500    11.9279     0.6200     1.8397     5.7789 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     1.0001     0.0000 
   C  10    2.6903     1.7761     1.0416     0.0000 
   C  11    1.6117     2.5575     2.9792     4.0196     0.0000 
   C  12    1.7320     2.0000     1.7321     2.6799     1.8227     0.0000 
   C  13    2.0000     1.7321     1.0000     1.7603     2.6956     1.0001 
   C  14    0.9941     1.8227     2.6956     3.5940     1.6094     2.5575 
   C  15    3.0693     2.0693     1.8001     1.0416     4.5906     3.5321 
   C  16    1.7603     1.0416     1.7760     2.0694     3.3656     3.0415 
   C  17    1.6094     2.5961     3.3000     4.2917     0.9940     2.5961 
   C  18    2.7087     1.8001     2.0693     1.8001     4.3176     3.6766 
   C  19    3.5694     2.7598     1.8377     1.0850     4.6842     3.0638 
   C  20    2.0000     2.6457     2.6458     3.6421     1.1742     1.0000 
   C  21    2.5819     3.4783     3.7444     4.7782     1.0001     2.2533 
   C  22    2.6802     2.0282     1.0282     0.9999     3.6714     2.0350 
   C  23    4.1543     3.1543     2.7996     1.8500     5.6671     4.5103 
   C  24    4.5413     3.6509     2.8242     1.8750     5.7443     4.1487 
   C  25    4.7851     3.8083     3.1970     2.1554     6.1739     4.7672 
   C  26    3.3251     4.2883     4.6691     5.7097     1.7321     3.2470 
   C  27    3.0569     3.7900     3.7928     4.7681     1.7321     2.0895 
   C  28    4.2572     5.1909     5.4721     6.5018     2.6458     3.9112 
   C  29    5.0511     6.0196     6.3815     7.4191     3.4641     4.8748 
   H  30    0.8500     1.0163     2.0085     2.7529     2.3142     2.5325 
   H  31    0.9280     0.8499     1.8500     2.5490     2.4693     2.5297 
   H  32    1.0828     0.9341     0.8501     1.8916     2.1320     1.0828 
   H  33    2.2920     3.2837     3.8000     4.8357     0.8500     2.6527 
   H  34    1.8397     2.3716     2.2901     3.2738     1.3718     0.6200 
   H  35    2.5068     2.3451     1.5967     2.2029     2.9036     1.0813 
   H  36    2.5069     2.0296     1.0813     1.4309     3.3146     1.5968 
   H  37    1.1149     1.6048     2.5790     3.3572     2.1907     2.8393 
   H  38    1.6056     2.3524     3.2738     4.1271     1.9924     3.1606 
   H  39    3.5718     2.6029     2.5669     1.8916     5.1597     4.2859 
   H  40    2.3204     1.6616     2.3368     2.4436     3.9012     3.6616 
   H  41    1.9925     2.9160     3.7238     4.6705     1.6056     3.1878 
   H  42    2.1908     3.1878     3.8335     4.8460     1.1149     2.9160 
   H  43    3.3287     2.4124     2.5785     2.0981     4.9375     4.2427 
   H  44    2.8770     2.0980     2.5711     2.4124     4.4785     4.0706 
   H  45    3.2038     2.5128     1.5216     1.1538     4.1805     2.4937 
   H  46    3.9954     3.2628     2.2911     1.6817     4.9644     3.2386 
   H  47    2.0939     2.9083     3.0875     4.1140     0.7680     1.5679 
   H  48    2.6200     3.2380     3.1408     4.0936     1.6203     1.4158 
   H  49    2.0939     2.5121     2.2884     3.2207     1.7136     0.5572 
   H  50    2.2245     3.0335     3.1939     4.2164     0.8743     1.6409 
   H  51    2.0728     1.5152     0.5641     1.1766     3.0711     1.5304 
   H  52    2.8555     2.3901     1.4299     1.6199     3.5809     1.8055 
   H  53    3.2922     2.5884     1.6016     1.1765     4.2773     2.5900 
   H  54    4.7422     3.7438     3.4193     2.4640     6.2722     5.1296 
   H  55    4.0929     3.1088     2.9529     2.1343     5.6643     4.6850 
   H  56    4.7227     3.9040     2.9914     2.1701     5.7911     4.0967 
   H  57    5.1602     4.2630     3.4441     2.4872     6.3579     4.7394 
   H  58    3.1408     3.3533     2.8292     3.5407     2.7901     1.4158 
   H  59    2.9123     3.9026     4.3928     5.4320     1.4156     3.1406 
   H  60    3.7087     4.6971     5.1599     6.2011     2.1829     3.8166 
   H  61    2.6516     2.3301     3.1829     3.4254     4.0611     4.2468 
   H  62    3.5716     4.3577     4.4040     5.3856     2.1115     2.7083 
   H  63    3.4654     4.0955     3.9517     4.8662     2.2901     2.2202 
   H  64    2.5886     3.2415     3.1849     4.1513     1.5201     1.4716 
   H  65    4.7574     5.6603     5.8636     6.8777     3.1513     4.2322 
   H  66    3.9974     4.8811     5.0668     6.0806     2.4060     3.4391 
   H  67    6.4644     7.4282     7.7573     8.7897     4.8708     6.1961 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.9792     0.0000 
   C  15    2.7087     3.8053     0.0000 
   C  16    2.6902     2.1808     1.8001     0.0000 
   C  17    3.3000     0.9940     4.6548     3.1355     0.0000 
   C  18    3.0692     3.2206     1.0416     1.0416     4.1647     0.0000 
   C  19    2.0646     4.5296     1.8500     3.1541     5.1179     2.7996 
   C  20    2.0000     2.4914     4.4288     3.6421     2.1425     4.4288 
   C  21    3.2419     2.5788     5.4528     4.3422     1.7764     5.2660 
   C  22    1.0349     3.6684     2.0416     2.7062     4.1642     2.7113 
   C  23    3.6103     4.8737     1.0850     2.7916     5.7373     1.8377 
   C  24    3.1492     5.4655     2.1555     3.8200     6.1240     3.1971 
   C  25    3.7858     5.6125     1.8750     3.6751     6.3944     2.8242 
   C  26    4.2281     3.0519     6.3204     5.0541     2.0846     6.0328 
   C  27    3.0636     3.3236     5.5836     4.7636     2.6708     5.5816 
   C  28    4.9112     4.0464     7.1837     6.0058     3.0842     6.9629 
   C  29    5.8725     4.6943     8.0511     6.7645     3.7016     7.7554 
   H  30    2.5932     1.0126     2.8288     1.1697     1.9705     2.2082 
   H  31    2.5022     1.2365     2.6006     0.9541     2.1814     1.9877 
   H  32    0.9341     2.0747     2.5750     1.9719     2.5268     2.6051 
   H  33    3.5450     1.9332     5.3468     3.9771     0.9710     4.9779 
   H  34    1.6200     2.4695     4.0824     3.3917     2.2741     4.1306 
   H  35    0.6200     3.4519     3.2096     3.3101     3.6387     3.6571 
   H  36    0.6200     3.5000     2.4601     2.8552     3.8923     3.0207 
   H  37    3.0651     0.6200     3.4131     1.6842     1.6056     2.7209 
   H  38    3.5980     0.6200     4.2380     2.5112     1.1149     3.5442 
   H  39    3.5193     4.1585     0.8500     1.9907     5.0838     0.9572 
   H  40    3.2839     2.5792     1.9073     0.6200     3.5663     0.9087 
   H  41    3.8335     1.1149     4.9200     3.2735     0.6200     4.3151 
   H  42    3.7238     1.6056     5.2539     3.7553     0.6200     4.7835 
   H  43    3.5692     3.8180     1.1173     1.6387     4.7728     0.6200 
   H  44    3.5630     3.2039     1.6387     1.1173     4.1870     0.6200 
   H  45    1.5058     4.1897     2.1343     3.0992     4.6906     2.9529 
   H  46    2.2739     4.9771     2.4640     3.7409     5.4887     3.4193 
   H  47    2.5559     2.3277     4.8254     3.8345     1.7543     4.7081 
   H  48    2.3716     3.0739     4.9395     4.2474     2.6143     5.0044 
   H  49    1.4956     2.7865     4.0881     3.5490     2.6214     4.2226 
   H  50    2.6356     2.4500     4.9400     3.9638     1.8499     4.8335 
   H  51    0.5843     3.0650     2.1337     2.3402     3.5442     2.5714 
   H  52    0.9046     3.8466     2.6616     3.1959     4.2043     3.3022 
   H  53    1.6029     4.2765     2.1336     3.1527     4.7841     2.9764 
   H  54    4.2237     5.4263     1.6817     3.2986     6.3118     2.2911 
   H  55    3.8551     4.7116     1.1539     2.5515     5.6264     1.5217 
   H  56    3.1176     5.6830     2.6562     4.2107     6.2630     3.6891 
   H  57    3.7425     6.0805     2.6637     4.3868     6.7440     3.6971 
   H  58    1.8397     3.9013     4.5333     4.3865     3.7333     4.8914 
   H  59    4.0759     2.5145     5.9634     4.5927     1.5257     5.5971 
   H  60    4.7829     3.2859     6.7549     5.3867     2.2920     6.3935 
   H  61    4.0539     2.5196     2.8972     1.4157     3.4906     1.8698 
   H  62    3.6835     3.7198     6.1900     5.3071     2.9528     6.1557 
   H  63    3.1134     3.8439     5.7511     5.1064     3.2562     5.8550 
   H  64    2.4438     3.0039     4.9804     4.2412     2.5131     5.0184 
   H  65    5.2267     4.6150     7.6108     6.5157     3.6694     7.4487 
   H  66    4.4355     3.9298     6.8175     5.7577     3.0263     6.6748 
   H  67    7.1960     6.1019     9.4497     8.1803     5.1080     9.1701 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.0634     0.0000 
   C  21    5.3028     1.2826     0.0000 
   C  22    1.0311     3.0349     4.2717     0.0000 
   C  23    2.1556     5.4453     6.5117     2.7603     0.0000 
   C  24    1.0850     5.1484     6.3849     2.1148     1.8751     0.0000 
   C  25    1.8751     5.7550     6.9250     2.7879     1.0850     1.0850 
   C  26    6.2825     2.2825     1.0000     5.2526     7.3942     7.3614 
   C  27    5.0936     1.1602     1.0000     4.0832     6.5889     6.1735 
   C  28    6.9747     2.9113     1.7320     5.9461     8.2436     8.0597 
   C  29    7.9370     3.8782     2.6457     6.9064     9.1230     9.0212 
   H  30    3.7685     2.8466     3.3129     3.0353     3.8831     4.6219 
   H  31    3.5781     2.9220     3.4630     2.8781     3.6542     4.4130 
   H  32    2.5991     1.8634     2.9026     1.6399     3.6156     3.6330 
   H  33    5.5296     1.8727     0.9747     4.5199     6.4301     6.5850 
   H  34    3.6835     0.3800     1.6473     2.6549     5.0871     4.7685 
   H  35    2.2286     1.9884     3.2709     1.2898     4.0302     3.2916 
   H  36    1.4836     2.5913     3.8490     0.4945     3.2386     2.5661 
   H  37    4.3641     2.9546     3.1769     3.5984     4.4530     5.2274 
   H  38    5.0969     3.0056     2.8781     4.2642     5.2819     6.0021 
   H  39    2.6231     5.1334     6.0742     2.8915     0.9855     2.6857 
   H  40    3.5140     4.2462     4.8910     3.2019     2.7422     4.0433 
   H  41    5.5597     2.7621     2.2907     4.6430     5.9885     6.5312 
   H  42    5.6253     2.2673     1.5283     4.6443     6.3381     6.6533 
   H  43    2.9664     5.0260     5.8839     3.0774     1.5080     3.1508 
   H  44    3.4195     4.7377     5.4586     3.2969     2.2820     3.7865 
   H  45    0.6200     3.4884     4.7448     0.5272     2.6563     1.6817 
   H  46    0.6200     4.2197     5.4907     1.3252     2.6638     1.1539 
   H  47    4.6175     0.6200     0.6862     3.5863     5.8721     5.7001 
   H  48    4.3937     0.6200     1.3087     3.3858     5.9260     5.4730 
   H  49    3.5313     0.6200     1.8942     2.5157     5.0586     4.6140 
   H  50    4.6996     0.6626     0.6200     3.6687     5.9830     5.7834 
   H  51    1.6132     2.5185     3.7180     0.6200     3.0264     2.6799 
   H  52    1.4132     2.7751     4.0509     0.6200     3.3506     2.4637 
   H  53    0.5414     3.5842     4.8414     0.6199     2.6171     1.5913 
   H  54    2.6638     6.0651     7.1258     3.3505     0.6199     2.1701 
   H  55    2.6562     5.5710     6.5590     3.1131     0.6199     2.4872 
   H  56    1.1538     5.0838     6.3499     2.1209     2.4873     0.6200 
   H  57    1.6817     5.7373     6.9833     2.7120     2.1701     0.6199 
   H  58    3.5026     1.6200     2.7171     2.6238     5.3716     4.5231 
   H  59    6.0920     2.2614     1.0812     5.0729     7.0460     7.1566 
   H  60    6.8235     2.8737     1.5967     5.7972     7.8363     7.8963 
   H  61    4.5035     4.6515     5.0580     4.1208     3.6565     5.0417 
   H  62    5.7100     1.7612     1.1765     4.7019     7.2023     6.7884 
   H  63    5.0598     1.4714     1.6199     4.0867     6.7116     6.1214 
   H  64    4.4784     0.5992     1.1766     3.4651     5.9770     5.5597 
   H  65    7.2758     3.2413     2.1829     6.2567     8.6556     8.3586 
   H  66    6.4892     2.4457     1.4156     5.4673     7.8599     7.5731 
   H  67    9.2572     5.1964     4.0130     8.2306    10.5171    10.3421 

              C  25      C  26      C  27      C  28      C  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.8640     0.0000 
   C  27    6.8487     1.7321     0.0000 
   C  28    8.6417     1.0000     2.0000     0.0000 
   C  29    9.5690     1.7320     3.0000     1.0000     0.0000 
   H  30    4.6694     3.9418     3.8771     4.9149     5.6319     0.0000 
   H  31    4.4442     4.1242     3.9837     5.0895     5.8241     0.2289 
   H  32    4.0470     3.8195     3.0233     4.6333     5.5345     1.6710 
   H  33    6.9845     1.1191     1.9686     2.1166     2.7896     2.8431 
   H  34    5.3791     2.6460     1.5027     3.2913     4.2567     2.6881 
   H  35    4.0633     4.2709     2.9025     4.8485     5.8352     3.1672 
   H  36    3.2796     4.8395     3.6104     5.4998     6.4695     2.9894 
   H  37    5.2649     3.6718     3.8727     4.6663     5.3069     0.6059 
   H  38    6.0821     3.1660     3.7226     4.1637     4.6985     1.4128 
   H  39    2.0587     6.8887     6.2936     7.7927     8.6188     3.1467 
   H  40    3.7306     5.5547     5.3563     6.5235     7.2449     1.6139 
   H  41    6.7193     2.3888     3.2339     3.3727     3.8515     2.1163 
   H  42    6.9684     1.5660     2.5123     2.5583     3.1083     2.5904 
   H  43    2.5773     6.6526     6.1823     7.5826     8.3746     2.8082 
   H  44    3.3276     6.1539     5.8702     7.1139     7.8538     2.2236 
   H  45    2.4872     5.7334     4.4933     6.3959     7.3666     3.5272 
   H  46    2.1702     6.4856     5.1706     7.1109     8.0919     4.2789 
   H  47    6.2542     1.6800     1.0001     2.3881     3.3249     2.8942 
   H  48    6.1574     2.2410     0.7007     2.6663     3.6631     3.4664 
   H  49    5.2814     2.8925     1.5687     3.4666     4.4492     2.9324 
   H  50    6.3521     1.6200     0.8743     2.2900     3.2379     3.0249 
   H  51    3.2376     4.6855     3.6172     5.4171     6.3620     2.4913 
   H  52    3.2734     5.0484     3.7307     5.6632     6.6444     3.3512 
   H  53    2.4150     5.8303     4.5858     6.4912     7.4625     3.6038 
   H  54    1.1538     8.0015     7.2088     8.8577     9.7316     4.4245 
   H  55    1.6816     7.3961     6.7284     8.2847     9.1279     3.7015 
   H  56    1.6818     7.3419     6.0434     7.9804     8.9593     4.9060 
   H  57    1.1539     7.9642     6.7413     8.6469     9.6141     5.2254 
   H  58    5.3672     3.6551     2.0010     3.9946     4.9933     3.9483 
   H  59    7.5845     0.6200     2.0295     1.5968     2.1829     3.4513 
   H  60    8.3561     0.6200     2.3452     1.0813     1.4156     4.2400 
   H  61    4.6840     5.5687     5.6787     6.5651     7.1782     1.8072 
   H  62    7.4687     1.5200     0.6200     1.4955     2.4824     4.3658 
   H  63    6.8745     2.2900     0.6199     2.3715     3.3532     4.3070 
   H  64    6.2287     2.1114     0.6200     2.5557     3.5504     3.4309 
   H  65    8.9961     1.5968     2.1944     0.6200     1.0812     5.4513 
   H  66    8.2007     1.0813     1.4332     0.6200     1.5967     4.7191 
   H  67   10.9315     3.1408     4.2101     2.2901     1.4158     7.0464 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6008     0.0000 
   H  33    3.0345     2.9600     0.0000 
   H  34    2.7368     1.5372     2.1477     0.0000 
   H  35    3.0923     1.4964     3.7329     1.6309     0.0000 
   H  36    2.8623     1.4256     4.1643     2.2128     0.7970     0.0000 
   H  37    0.8233     2.1310     2.5529     2.8706     3.6040     3.5129 
   H  38    1.6390     2.6884     2.0727     3.0267     4.0711     4.1121 
   H  39    2.9221     3.2706     5.8614     4.8044     4.0425     3.3048 
   H  40    1.4344     2.5910     4.4568     4.0047     3.9024     3.4018 
   H  41    2.3436     3.0059     1.3667     2.8907     4.2101     4.4079 
   H  42    2.8012     3.0265     0.5606     2.4866     3.9911     4.3335 
   H  43    2.5920     3.1848     5.5955     4.7187     4.1327     3.4433 
   H  44    2.0305     2.9878     5.0642     4.4696     4.1677     3.5759 
   H  45    3.3598     2.1671     5.0301     3.1100     1.6127     0.8972 
   H  46    4.1003     2.9651     5.8144     3.8457     2.2688     1.6542 
   H  47    3.0133     2.2565     1.2949     0.9679     2.5979     3.1630 
   H  48    3.5416     2.4104     2.1424     0.8743     2.2036     2.9108 
   H  49    2.9607     1.6192     2.4710     0.3475     1.3883     2.0480 
   H  50    3.1442     2.3681     1.3293     1.0295     2.6509     3.2377 
   H  51    2.3548     1.0205     3.9168     2.1417     1.0965     0.5206 
   H  52    3.2242     1.7727     4.4273     2.4037     0.8309     0.3620 
   H  53    3.4337     2.2596     5.1269     3.2060     1.7009     0.9933 
   H  54    4.1962     4.2327     7.0259     5.7070     4.6297     3.8349 
   H  55    3.4755     3.7103     6.3849     5.2294     4.3349     3.5643 
   H  56    4.7095     3.7383     6.6401     4.7081     3.1413     2.5025 
   H  57    5.0137     4.2511     7.2002     5.3580     3.8448     3.1472 
   H  58    3.9417     2.4195     3.4721     1.4674     1.3414     2.1355 
   H  59    3.6470     3.5470     0.6206     2.5852     4.2080     4.6956 
   H  60    4.4387     4.3109     1.4176     3.2280     4.8582     5.3992 
   H  61    1.7391     3.2426     4.4496     4.4757     4.6711     4.2642 
   H  62    4.4900     3.6221     2.1093     2.1154     3.5100     4.2273 
   H  63    4.3907     3.2540     2.5871     1.7262     2.8318     3.5967 
   H  64    3.5140     2.4352     2.0174     0.9000     2.3017     2.9948 
   H  65    5.6166     5.0407     2.6984     3.6173     5.0966     5.7926 
   H  66    4.8748     4.2457     2.0680     2.8227     4.3243     5.0071 
   H  67    7.2395     6.9149     4.2050     5.5763     7.1048     7.7784 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8294     0.0000 
   H  39    3.6742     4.4994     0.0000 
   H  40    2.0082     2.7951     1.8183     0.0000 
   H  41    1.6106     0.8637     5.2607     3.6171     0.0000 
   H  42    2.2066     1.6105     5.6994     4.1831     0.8294     0.0000 
   H  43    3.2969     4.1108     0.5225     1.3567     4.9016     5.3923 
   H  44    2.6385     3.4250     1.3076     0.6308     4.2478     4.8052 
   H  45    4.1007     4.7816     2.9671     3.5466     5.1700     5.1662 
   H  46    4.8632     5.5632     3.2174     4.1227     5.9668     5.9613 
   H  47    2.8726     2.7529     5.4789     4.4115     2.3548     1.7483 
   H  48    3.5601     3.5580     5.6736     4.8554     3.2230     2.6212 
   H  49    3.1585     3.3552     4.8429     4.1675     3.2376     2.8273 
   H  50    2.9993     2.8652     5.5994     4.5417     2.4428     1.8076 
   H  51    3.0318     3.6676     2.9553     2.8969     4.0253     4.0277 
   H  52    3.8721     4.4610     3.5115     3.7298     4.7332     4.6246 
   H  53    4.1802     4.8666     2.9593     3.5891     5.2612     5.2615 
   H  54    4.9782     5.8072     1.3475     3.1658     6.5387     6.9177 
   H  55    4.2357     5.0619     0.5648     2.3762     5.8172     6.2397 
   H  56    5.5055     6.2475     3.2586     4.4960     6.7121     6.7595 
   H  57    5.8313     6.6121     3.0812     4.5697     7.1494     7.2727 
   H  58    4.2375     4.4783     5.3549     5.0028     4.3521     3.8871 
   H  59    3.1302     2.5743     6.4820     5.0632     1.7764     0.9643 
   H  60    3.8954     3.2853     7.2789     5.8491     2.4445     1.6932 
   H  61    1.9004     2.5035     2.6876     1.0010     3.3672     4.0701 
   H  62    4.2999     4.0507     6.8884     5.8882     3.4585     2.6699 
   H  63    4.3637     4.2799     6.5035     5.7141     3.8330     3.1274 
   H  64    3.5034     3.4749     5.7041     4.8454     3.1180     2.5025 
   H  65    5.2338     4.7610     8.2522     7.0505     3.9825     3.1625 
   H  66    4.5427     4.1377     7.4667     6.3050     3.4146     2.5854 
   H  67    6.7114     6.0789    10.0294     8.6588     5.2223     4.5068 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7982     0.0000 
   H  45    3.2327     3.5622     0.0000 
   H  46    3.5781     4.0393     0.7982     0.0000 
   H  47    5.3203     4.9498     4.0586     4.8061     0.0000 
   H  48    5.5930     5.3350     3.7926     4.4723     0.8768     0.0000 
   H  49    4.7943     4.5999     2.9384     3.6443     1.2400     0.8768 
   H  50    5.4450     5.0787     4.1345     4.8749     0.1309     0.8157 
   H  51    3.0364     3.1031     1.1468     1.9451     3.0373     2.9328 
   H  52    3.6902     3.8737     0.7932     1.4478     3.3685     3.0308 
   H  53    3.2389     3.5887     0.0971     0.7057     4.1553     3.8851 
   H  54    1.8377     2.6359     3.2052     3.1135     6.4891     6.5453 
   H  55    1.0396     1.8377     3.0950     3.2052     5.9472     6.0900 
   H  56    3.7027     4.2946     1.6134     0.8728     5.6643     5.3449 
   H  57    3.5766     4.2637     2.2523     1.6134     6.2976     6.0407 
   H  58    5.4064     5.3524     2.8837     3.4188     2.1791     1.4158 
   H  59    6.2142     5.6745     5.5746     6.3497     1.6435     2.3864 
   H  60    7.0103     6.4636     6.2883     7.0509     2.2604     2.8598 
   H  61    2.1768     1.3803     4.5007     5.1071     4.6888     5.2715 
   H  62    6.7617     6.4202     5.1073     5.7754     1.4777     1.3166 
   H  63    6.4388     6.1931     4.4445     5.0621     1.5273     0.8590 
   H  64    5.6116     5.3354     3.8811     4.5701     0.7650     0.1322 
   H  65    8.0667     7.6297     6.6811     7.3650     2.7855     2.8933 
   H  66    7.2913     6.8741     5.8984     6.5929     1.9925     2.1229 
   H  67    9.7895     9.2688     8.6724     9.3731     4.6775     4.9033 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.2766     0.0000 
   H  51    2.0565     3.1283     0.0000 
   H  52    2.1966     3.4331     0.8768     0.0000 
   H  53    3.0325     4.2309     1.2399     0.8768     0.0000 
   H  54    5.6772     6.6007     3.6405     3.9277     3.1572     0.0000 
   H  55    5.2413     6.0647     3.2756     3.7257     3.0697     0.7982 
   H  56    4.5139     5.7362     2.7326     2.3178     1.5162     2.7883 
   H  57    5.1905     6.3780     3.2896     3.0140     2.1580     2.3066 
   H  58    1.1266     2.1637     2.4008     2.0938     2.9619     5.9703 
   H  59    2.8802     1.6309     4.4796     4.9395     5.6717     7.6434 
   H  60    3.4893     2.2128     5.2164     5.6220     6.3854     8.4357 
   H  61    4.6964     4.8190     3.7461     4.6086     4.5494     4.0124 
   H  62    2.1883     1.3471     4.2368     4.3400     5.1993     7.8222 
   H  63    1.6633     1.4157     3.6919     3.6577     4.5321     7.3287 
   H  64    0.9496     0.6950     2.9977     3.1257     3.9743     6.5967 
   H  65    3.7446     2.6727     5.7590     5.9240     6.7745     9.2733 
   H  66    2.9601     1.8777     4.9640     5.1482     5.9924     8.4779 
   H  67    5.7354     4.5802     7.7067     7.9276     8.7670    11.1283 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    3.0942     0.0000 
   H  57    2.7882     0.7983     0.0000 
   H  58    5.6683     4.2751     5.0316     0.0000 
   H  59    7.0051     7.1878     7.7688     3.7848     0.0000 
   H  60    7.8013     7.9005     8.5042     4.2745     0.7971     0.0000 
   H  61    3.2145     5.4968     5.5607     5.6460     5.0148     5.7628 
   H  62    7.3315     6.6481     7.3529     2.5267     1.9808     2.0775 
   H  63    6.9045     5.9306     6.6627     1.7070     2.6367     2.8866 
   H  64    6.1286     5.4422     6.1316     1.5470     2.2545     2.7298 
   H  65    8.7293     8.2377     8.9318     4.1141     2.2064     1.6889 
   H  66    7.9392     7.4650     8.1504     3.4057     1.6889     1.4516 
   H  67   10.5348    10.2449    10.9247     6.1418     3.5956     2.8161 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    6.1504     0.0000 
   H  63    6.1141     0.8768     0.0000 
   H  64    5.2378     1.2400     0.8768     0.0000 
   H  65    7.1342     1.5993     2.4188     2.8003     0.0000 
   H  66    6.4385     0.8859     1.7576     2.0228     0.7971     0.0000 
   H  67    8.5713     3.6260     4.4422     4.8031     2.0285     2.7806 

              H  67
              -----------
   H  67    0.0000 



ATOMIC CHARGES
   O   1   -0.3912198690
   O   2   -0.3914848015
   O   3   -0.2974005783
   O   4   -0.4806104505
   O   5   -0.2510214685
   C   6    0.0001286788
   C   7   -0.0275750825
   C   8   -0.0081383504
   C   9   -0.0275678592
   C  10   -0.0251349978
   C  11   -0.0304195493
   C  12    0.0614015330
   C  13   -0.0226402719
   C  14   -0.0490059254
   C  15   -0.0263579627
   C  16    0.0588769105
   C  17   -0.0491032129
   C  18   -0.0228484473
   C  19   -0.0404144347
   C  20   -0.0566812624
   C  21   -0.0399627446
   C  22   -0.0590222604
   C  23    0.0092339451
   C  24    0.0063405954
   C  25    0.1336695299
   C  26   -0.0401201085
   C  27   -0.0621329715
   C  28    0.0450269403
   C  29    0.3047010252
   H  30    0.0310484962
   H  31    0.0331348920
   H  32    0.0310479538
   H  33    0.0309506996
   H  34    0.0598787083
   H  35    0.0293150228
   H  36    0.0293150228
   H  37    0.0268302433
   H  38    0.0268302433
   H  39    0.0310927718
   H  40    0.0596095729
   H  41    0.0268290003
   H  42    0.0268290003
   H  43    0.0293068949
   H  44    0.0293068949
   H  45    0.0274682119
   H  46    0.0274682119
   H  47    0.0236044357
   H  48    0.0236044357
   H  49    0.0236044357
   H  50    0.0301089127
   H  51    0.0235245317
   H  52    0.0235245317
   H  53    0.0235245317
   H  54    0.0344411184
   H  55    0.0344411184
   H  56    0.0341698934
   H  57    0.0341698934
   H  58    0.2098003538
   H  59    0.0273061701
   H  60    0.0273061701
   H  61    0.2097884878
   H  62    0.0232504683
   H  63    0.0232504683
   H  64    0.0232504683
   H  65    0.0377500174
   H  66    0.0377500174
   H  67    0.2950511497


BOND ANGLES
  12    1   58   C3   O3   HO    119.997
  16    2   61   C3   O3   HO    119.990
  29    4   67   C2   O3   HO    119.995
   7    6   11   C3   C3   C3    107.850
   7    6   12   C3   C3   C3    120.001
   7    6   20   C3   C3   C3    179.974
  11    6   12   C3   C3   C3    132.149
  11    6   20   C3   C3   C3     72.150
  12    6   20   C3   C3   C3     59.999
   6    7    8   C3   C3   C3    120.001
   6    7   14   C3   C3   C3    107.850
   6    7   30   C3   C3   HC    173.929
   8    7   14   C3   C3   C3    132.149
   8    7   30   C3   C3   HC     66.071
  14    7   30   C3   C3   HC     66.079
   7    8    9   C3   C3   C3    120.001
   7    8   16   C3   C3   C3    119.121
   7    8   31   C3   C3   HC     59.561
   9    8   16   C3   C3   C3    120.878
   9    8   31   C3   C3   HC    179.562
  16    8   31   C3   C3   HC     59.560
   8    9   10   C3   C3   C3    120.888
   8    9   13   C3   C3   C3    119.998
   8    9   32   C3   C3   HC     59.995
  10    9   13   C3   C3   C3    119.114
  10    9   32   C3   C3   HC    179.117
  13    9   32   C3   C3   HC     60.003
   9   10   15   C3   C3   C3    119.554
   9   10   19   C3   C3   C3    119.559
   9   10   22   C3   C3   C3     60.444
  15   10   19   C3   C3   C3    120.887
  15   10   22   C3   C3   C3    179.974
  19   10   22   C3   C3   C3     59.114
   6   11   17   C3   C3   C3    108.101
   6   11   21   C3   C3   C3    125.950
   6   11   33   C3   C3   HC    171.077
  17   11   21   C3   C3   C3    125.949
  17   11   33   C3   C3   HC     62.976
  21   11   33   C3   C3   HC     62.973
   1   12    6   O3   C3   C3    120.001
   1   12   13   O3   C3   C3    119.998
   1   12   34   O3   C3   HC     59.998
   6   12   13   C3   C3   C3    120.001
   6   12   34   C3   C3   HC     60.002
  13   12   34   C3   C3   HC    179.974
   9   13   12   C3   C3   C3    119.998
   9   13   35   C3   C3   HC    160.004
   9   13   36   C3   C3   HC     80.006
  12   13   35   C3   C3   HC     79.998
  12   13   36   C3   C3   HC    159.996
  35   13   36   HC   C3   HC     79.998
   7   14   17   C3   C3   C3    108.101
   7   14   37   C3   C3   HC     83.968
   7   14   38   C3   C3   HC    167.935
  17   14   37   C3   C3   HC    167.931
  17   14   38   C3   C3   HC     83.963
  37   14   38   HC   C3   HC     83.967
  10   15   18   C3   C3   C3    119.559
  10   15   23   C3   C3   C3    120.886
  10   15   39   C3   C3   HC    179.338
  18   15   23   C3   C3   C3    119.556
  18   15   39   C3   C3   HC     59.779
  23   15   39   C3   C3   HC     59.777
   2   16    8   O3   C3   C3    120.214
   2   16   18   O3   C3   C3    120.226
   2   16   40   O3   C3   HC     60.112
   8   16   18   C3   C3   C3    119.560
   8   16   40   C3   C3   HC    179.674
  18   16   40   C3   C3   HC     60.114
  11   17   14   C3   C3   C3    108.098
  11   17   41   C3   C3   HC    167.931
  11   17   42   C3   C3   HC     83.971
  14   17   41   C3   C3   HC     83.971
  14   17   42   C3   C3   HC    167.931
  41   17   42   HC   C3   HC     83.959
  15   18   16   C3   C3   C3    119.561
  15   18   43   C3   C3   HC     80.148
  15   18   44   C3   C3   HC    160.288
  16   18   43   C3   C3   HC    160.291
  16   18   44   C3   C3   HC     80.151
  43   18   44   HC   C3   HC     80.140
  10   19   24   C3   C3   C3    119.554
  10   19   45   C3   C3   HC     80.146
  10   19   46   C3   C3   HC    160.297
  24   19   45   C3   C3   HC    160.299
  24   19   46   C3   C3   HC     80.149
  45   19   46   HC   C3   HC     80.151
   6   20   47   C3   C3   HC     90.000
   6   20   48   C3   C3   HC    179.974
   6   20   49   C3   C3   HC     90.000
  47   20   48   HC   C3   HC     90.000
  47   20   49   HC   C3   HC    179.974
  48   20   49   HC   C3   HC     90.000
  11   21   26   C3   C3   C3    120.000
  11   21   27   C3   C3   C3    119.997
  11   21   50   C3   C3   HC     59.996
  26   21   27   C3   C3   C3    120.003
  26   21   50   C3   C3   HC    179.974
  27   21   50   C3   C3   HC     60.001
  10   22   51   C3   C3   HC     90.007
  10   22   52   C3   C3   HC    179.974
  10   22   53   C3   C3   HC     90.002
  51   22   52   HC   C3   HC     89.991
  51   22   53   HC   C3   HC    179.974
  52   22   53   HC   C3   HC     90.000
  15   23   25   C3   C3   C2    119.553
  15   23   54   C3   C3   HC    160.302
  15   23   55   C3   C3   HC     80.150
  25   23   54   C2   C3   HC     80.145
  25   23   55   C2   C3   HC    160.297
  54   23   55   HC   C3   HC     80.152
  19   24   25   C3   C3   C2    119.557
  19   24   56   C3   C3   HC     80.140
  19   24   57   C3   C3   HC    160.295
  25   24   56   C2   C3   HC    160.303
  25   24   57   C2   C3   HC     80.148
  56   24   57   HC   C3   HC     80.155
   3   25   23   O2   C2   C3    120.224
   3   25   24   O2   C2   C3    120.213
  23   25   24   C3   C2   C3    119.563
  21   26   28   C3   C3   C3    119.996
  21   26   59   C3   C3   HC     79.995
  21   26   60   C3   C3   HC    159.996
  28   26   59   C3   C3   HC    160.009
  28   26   60   C3   C3   HC     80.008
  59   26   60   HC   C3   HC     80.001
  21   27   62   C3   C3   HC     89.991
  21   27   63   C3   C3   HC    179.974
  21   27   64   C3   C3   HC     89.996
  62   27   63   HC   C3   HC     90.006
  62   27   64   HC   C3   HC    179.974
  63   27   64   HC   C3   HC     90.007
  26   28   29   C3   C3   C2    119.996
  26   28   65   C3   C3   HC    160.009
  26   28   66   C3   C3   HC     80.008
  29   28   65   C2   C3   HC     79.995
  29   28   66   C2   C3   HC    159.996
  65   28   66   HC   C3   HC     80.001
   4   29    5   O3   C2   O2    119.997
   4   29   28   O3   C2   C3    120.000
   5   29   28   O2   C2   C3    120.003


TORSION ANGLES
   6   12    1   58    179.974
  13   12    1   58      0.026
  34   12    1   58    179.974
   8   16    2   61    179.974
  18   16    2   61      0.026
  40   16    2   61      0.026
  67    4   29    5      0.026
  67    4   29   28    179.974
  11    6    7    8    179.974
  11    6    7   14      0.026
  11    6    7   30      0.026
  12    6    7    8      0.026
  12    6    7   14    179.974
  12    6    7   30    179.974
  20    6    7    8    180.000
  20    6    7   14    180.000
  20    6    7   30    180.000
   7    6   11   17      0.026
   7    6   11   21    179.974
   7    6   11   33      0.026
  12    6   11   17    179.974
  12    6   11   21      0.026
  12    6   11   33    179.974
  20    6   11   17    179.974
  20    6   11   21      0.026
  20    6   11   33    179.974
   7    6   12    1    179.974
   7    6   12   13      0.026
   7    6   12   34    179.974
  11    6   12    1      0.026
  11    6   12   13    179.974
  11    6   12   34      0.026
  20    6   12    1      0.026
  20    6   12   13    179.974
  20    6   12   34      0.026
   7    6   20   47    180.000
   7    6   20   48    180.000
   7    6   20   49    180.000
  11    6   20   47      0.026
  11    6   20   48    180.000
  11    6   20   49    179.974
  12    6   20   47    179.974
  12    6   20   48    180.000
  12    6   20   49      0.026
   6    7    8    9      0.026
   6    7    8   16    179.974
   6    7    8   31    179.974
  14    7    8    9    179.974
  14    7    8   16      0.026
  14    7    8   31      0.026
  30    7    8    9    179.974
  30    7    8   16      0.026
  30    7    8   31      0.026
   6    7   14   17      0.026
   6    7   14   37    179.974
   6    7   14   38    179.974
   8    7   14   17    179.974
   8    7   14   37      0.026
   8    7   14   38      0.026
  30    7   14   17    179.974
  30    7   14   37      0.026
  30    7   14   38      0.026
   7    8    9   10    179.974
   7    8    9   13      0.026
   7    8    9   32      0.026
  16    8    9   10      0.026
  16    8    9   13    179.974
  16    8    9   32    179.974
  31    8    9   10    179.974
  31    8    9   13      0.026
  31    8    9   32      0.026
   7    8   16    2      0.026
   7    8   16   18    179.974
   7    8   16   40    179.974
   9    8   16    2    179.974
   9    8   16   18      0.026
   9    8   16   40      0.026
  31    8   16    2      0.026
  31    8   16   18    179.974
  31    8   16   40    179.974
   8    9   10   15      0.026
   8    9   10   19    179.974
   8    9   10   22    179.974
  13    9   10   15    179.974
  13    9   10   19      0.026
  13    9   10   22      0.026
  32    9   10   15    179.974
  32    9   10   19      0.026
  32    9   10   22      0.026
   8    9   13   12      0.026
   8    9   13   35    179.974
   8    9   13   36    179.974
  10    9   13   12    179.974
  10    9   13   35      0.026
  10    9   13   36      0.026
  32    9   13   12      0.026
  32    9   13   35    179.974
  32    9   13   36    179.974
   9   10   15   18      0.026
   9   10   15   23    179.974
   9   10   15   39      0.026
  19   10   15   18    179.974
  19   10   15   23      0.026
  19   10   15   39    179.974
  22   10   15   18      0.026
  22   10   15   23    179.974
  22   10   15   39      0.026
   9   10   19   24    179.974
   9   10   19   45      0.026
   9   10   19   46      0.026
  15   10   19   24      0.026
  15   10   19   45    179.974
  15   10   19   46    179.974
  22   10   19   24    179.974
  22   10   19   45      0.026
  22   10   19   46      0.026
   9   10   22   51      0.026
   9   10   22   52      0.026
   9   10   22   53    179.974
  15   10   22   51      0.026
  15   10   22   52      0.026
  15   10   22   53    179.974
  19   10   22   51    179.974
  19   10   22   52    179.974
  19   10   22   53      0.026
   6   11   17   14      0.026
   6   11   17   41    179.974
   6   11   17   42    179.974
  21   11   17   14    179.974
  21   11   17   41      0.026
  21   11   17   42      0.026
  33   11   17   14    179.974
  33   11   17   41      0.026
  33   11   17   42      0.026
   6   11   21   26    179.974
   6   11   21   27      0.026
   6   11   21   50      0.026
  17   11   21   26      0.026
  17   11   21   27    179.974
  17   11   21   50    179.974
  33   11   21   26      0.026
  33   11   21   27    179.974
  33   11   21   50    179.974
   1   12   13    9    179.974
   1   12   13   35      0.026
   1   12   13   36      0.026
   6   12   13    9      0.026
   6   12   13   35    179.974
   6   12   13   36    179.974
  34   12   13    9    179.974
  34   12   13   35      0.026
  34   12   13   36      0.026
   7   14   17   11      0.026
   7   14   17   41    179.974
   7   14   17   42    179.974
  37   14   17   11    179.974
  37   14   17   41      0.026
  37   14   17   42      0.026
  38   14   17   11    179.974
  38   14   17   41      0.026
  38   14   17   42      0.026
  10   15   18   16      0.026
  10   15   18   43    179.974
  10   15   18   44    179.974
  23   15   18   16    179.974
  23   15   18   43      0.026
  23   15   18   44      0.026
  39   15   18   16    179.974
  39   15   18   43      0.026
  39   15   18   44      0.026
  10   15   23   25      0.026
  10   15   23   54    179.974
  10   15   23   55    179.974
  18   15   23   25    179.974
  18   15   23   54      0.026
  18   15   23   55      0.026
  39   15   23   25    179.974
  39   15   23   54      0.026
  39   15   23   55      0.026
   2   16   18   15    179.974
   2   16   18   43      0.026
   2   16   18   44      0.026
   8   16   18   15      0.026
   8   16   18   43    179.974
   8   16   18   44    179.974
  40   16   18   15    179.974
  40   16   18   43      0.026
  40   16   18   44      0.026
  10   19   24   25      0.026
  10   19   24   56    179.974
  10   19   24   57    179.974
  45   19   24   25    179.974
  45   19   24   56      0.026
  45   19   24   57      0.026
  46   19   24   25    179.974
  46   19   24   56      0.026
  46   19   24   57      0.026
  11   21   26   28    179.974
  11   21   26   59      0.026
  11   21   26   60      0.026
  27   21   26   28      0.026
  27   21   26   59    179.974
  27   21   26   60    179.974
  50   21   26   28    179.974
  50   21   26   59      0.026
  50   21   26   60      0.026
  11   21   27   62    179.974
  11   21   27   63    179.974
  11   21   27   64      0.026
  26   21   27   62      0.026
  26   21   27   63      0.026
  26   21   27   64    179.974
  50   21   27   62    179.974
  50   21   27   63    179.974
  50   21   27   64      0.026
  15   23   25    3    179.974
  15   23   25   24      0.026
  54   23   25    3      0.026
  54   23   25   24    179.974
  55   23   25    3      0.026
  55   23   25   24    179.974
  19   24   25    3    179.974
  19   24   25   23      0.026
  56   24   25    3      0.026
  56   24   25   23    179.974
  57   24   25    3      0.026
  57   24   25   23    179.974
  21   26   28   29    179.974
  21   26   28   65      0.026
  21   26   28   66      0.026
  59   26   28   29      0.026
  59   26   28   65    179.974
  59   26   28   66    179.974
  60   26   28   29      0.026
  60   26   28   65    179.974
  60   26   28   66    179.974
  26   28   29    4    179.974
  26   28   29    5      0.026
  65   28   29    4      0.026
  65   28   29    5    179.974
  66   28   29    4      0.026
  66   28   29    5    179.974


CHIRAL ATOMS
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974
  66   28   29    5    179.974