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Hecogenin
Hecogenin ID: API-39954
CAS:467-55-0
Supplier:APIchem

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SMILES:O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3=O)C2)C)C(C21OCC(CC2)C)C	ChemMol.com
FORMULA: C27H42O4
MASS: 430.6200
EXACT MASS: 430.3083098
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.9856     0.0000 
   O   3    3.7402     3.2445     0.0000 
   O   4    8.3660     9.1456     6.4201     0.0000 
   C   5    2.5976     3.6577     2.6457     5.7704     0.0000 
   C   6    2.4766     2.9663     1.7320     6.1969     1.0000     0.0000 
   C   7    3.5820     4.6114     2.9999     4.7858     1.0000     1.7320 
   C   8    1.6022     2.0543     2.1708     7.1732     1.6117     0.9940 
   C   9    4.2779     4.9571     2.6457     4.1971     1.7320     2.0000 
   C  10    5.2773     5.9953     3.4922     3.1554     2.6903     3.0416 
   C  11    0.9882     2.4376     3.1208     7.3784     1.6094     1.6094 
   C  12    1.8855     3.4045     3.3392     6.5758     0.9941     1.6117 
   C  13    1.6000     1.0823     2.4286     8.0737     2.5998     1.8855 
   C  14    5.6352     6.6315     4.4241     2.7888     3.0694     3.6767 
   C  15    4.2056     4.4713     1.7320     4.7665     2.0000     1.7320 
   C  16    4.0659     5.3944     4.0415     4.5717     1.7603     2.6799 
   C  17    3.4064     3.4794     1.0000     5.7544     1.7320     1.0000 
   C  18    0.9882     1.0001     3.4088     8.7531     3.0527     2.5940 
   C  19    5.1046     6.3665     4.6536     3.6451     2.7088     3.5322 
   C  20    2.7422     2.4939     1.0000     6.7458     2.0000     1.0000 
   C  21    6.0844     6.5333     3.6431     2.7889     3.5694     3.6913 
   C  22    6.7155     7.7011     5.3421     1.8081     4.1543     4.7386 
   C  23    5.1131     5.5021     2.6747     3.7537     2.6801     2.6827 
   C  24    7.1018     7.6156     4.7067     1.8081     4.5413     4.7502 
   C  25    2.5694     1.1724     2.1615     8.3577     3.2899     2.3907 
   C  26    1.0822     1.7321     4.3915     9.4255     3.6559     3.4044 
   C  27    7.3825     8.1464     5.4623     1.0000     4.7851     5.1969 
   C  28    2.0812     2.0000     5.0850    10.3965     4.6337     4.3036 
   C  29    2.7013     1.7320     4.9763    10.7289     5.0527     4.5377 
   C  30    2.6651     0.9999     4.1350    10.1433     4.6350     3.9661 
   C  31    3.6685     2.6457     5.8598    11.7200     6.0527     5.5247 
   H  32    2.7934     4.1100     3.2527     5.6443     0.6199     1.6178 
   H  33    3.2277     4.4919     3.3495     5.2174     0.8696     1.8352 
   H  34    2.1348     2.0350     1.6063     7.1144     1.8992     0.9961 
   H  35    4.7613     5.2522     2.5961     3.9211     2.2883     2.3681 
   H  36    0.9913     2.8303     3.7254     7.5712     1.8949     2.1431 
   H  37    1.7292     3.5162     3.9009     7.0255     1.6056     2.1922 
   H  38    2.4423     4.0245     3.7155     6.2016     1.1149     1.9965 
   H  39    1.8034     0.4686     2.8355     8.6769     3.2136     2.4997 
   H  40    5.9190     7.0510     4.9968     2.7478     3.4224     4.1291 
   H  41    4.8126     5.0762     2.1829     4.2398     2.5069     2.3452 
   H  42    4.4809     4.4755     1.4156     5.0108     2.5069     2.0296 
   H  43    3.5114     4.9564     3.9754     5.1901     1.4462     2.4379 
   H  44    4.2655     5.7541     4.6278     4.7616     2.2140     3.1852 
   H  45    5.0774     6.4971     5.0650     4.0756     2.8770     3.7896 
   H  46    5.7035     6.9864     5.2048     3.2850     3.3288     4.1438 
   H  47    3.3115     3.0882     0.5572     6.2612     2.0939     1.1766 
   H  48    3.0632     2.3715     0.8743     7.1356     2.6200     1.6200 
   H  49    2.2006     1.9159     1.5679     7.2510     2.0939     1.1766 
   H  50    6.4335     6.7128     3.6619     2.9620     3.9954     3.9856 
   H  51    5.6369     5.9727     3.0283     3.4088     3.2038     3.1964 
   H  52    6.5860     7.7164     5.5759     2.2686     4.0929     4.7848 
   H  53    7.2842     8.3110     5.9549     1.5037     4.7423     5.3514 
   H  54    5.7318     6.0692     3.1165     3.3283     3.2922     3.2929 
   H  55    5.1079     5.2690     2.2435     4.2020     2.8555     2.6321 
   H  56    4.4948     4.9477     2.3163     4.2273     2.0728     2.0784 
   H  57    7.7218     8.2135     5.2542     1.5037     5.1603     5.3641 
   H  58    7.2237     7.5750     4.5336     2.2686     4.7228     4.8037 
   H  59    2.7572     1.7339     1.5427     7.7772     2.9331     1.9686 
   H  60    3.1799     1.5826     2.2173     8.5877     3.7879     2.8389 
   H  61    2.5238     0.7149     2.7809     8.9435     3.7166     2.8853 
   H  62    1.3671     2.3452     4.9412     9.6995     3.9457     3.8282 
   H  63    0.5700     2.0296     4.2264     8.9217     3.1584     3.0377 
   H  64    7.8034     8.4500     5.6213     0.8754     5.2107     5.5350 
   H  65    2.6773     2.5068     5.6651    11.0123     5.2465     4.9230 
   H  66    2.0853     2.5068     5.4380    10.4490     4.6827     4.4825 
   H  67    3.1844     1.8396     5.0091    10.9759     5.3899     4.7832 
   H  68    3.0122     1.0811     3.8259    10.0158     4.6850     3.9158 
   H  69    3.2585     1.5967     4.6032    10.7144     5.2480     4.5564 
   H  70    8.7757     9.4507     6.6039     0.6200     6.1789     6.5314 
   H  71    3.8515     2.5121     5.6201    11.6568     6.0848     5.4688 
   H  72    4.2757     3.2379     6.4246    12.3351     6.6727     6.1388 
   H  73    3.5846     2.9082     6.1527    11.8153     6.0840     5.6485 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5575     0.0000 
   C   9    1.0000     2.9791     0.0000 
   C  10    1.7761     4.0196     1.0417     0.0000 
   C  11    2.5961     0.9941     3.2999     4.2916     0.0000 
   C  12    1.8227     1.6095     2.6955     3.5940     0.9941     0.0000 
   C  13    3.5371     0.9882     3.8805     4.9205     1.6022     2.4766 
   C  14    2.0694     4.5907     1.8002     1.0416     4.6549     3.8054 
   C  15    1.7320     2.6955     1.0000     1.7603     3.2999     2.9792 
   C  16    1.0416     3.3656     1.7760     2.0693     3.1355     2.1808 
   C  17    2.0000     1.8227     1.7320     2.6799     2.5961     2.5576 
   C  18    4.0485     1.6000     4.5686     5.6057     1.5999     2.5940 
   C  19    1.8002     4.3177     2.0694     1.8002     4.1648     3.2207 
   C  20    2.6457     1.1741     2.6457     3.6421     2.1424     2.4914 
   C  21    2.7598     4.6842     1.8378     1.0850     5.1179     4.5296 
   C  22    3.1543     5.6671     2.7996     1.8499     5.7373     4.8737 
   C  23    2.0281     3.6713     1.0283     1.0000     4.1641     3.6684 
   C  24    3.6509     5.7442     2.8243     1.8751     6.1240     5.4655 
   C  25    4.1226     1.7711     4.2498     5.2555     2.5724     3.3702 
   C  26    4.6488     2.4376     5.2992     6.3152     2.0542     2.9663 
   C  27    3.8084     6.1739     3.1971     2.1554     6.3944     5.6125 
   C  28    5.6308     3.3141     6.2443     7.2705     3.0432     3.9661 
   C  29    6.0481     3.5557     6.5338     7.5749     3.5557     4.5378 
   C  30    5.5999     3.0432     5.9566     6.9943     3.3140     4.3036 
   C  31    7.0480     4.5481     7.5234     8.5650     4.5480     5.5247 
   H  32    0.9388     2.1134     1.9004     2.7099     1.8413     0.9342 
   H  33    0.6199     2.4648     1.6199     2.3345     2.2698     1.3681 
   H  34    2.7248     0.6200     2.9372     3.9697     1.6141     2.1431 
   H  35    1.6200     3.3620     0.6200     0.9027     3.8009     3.2719 
   H  36    2.8056     1.6141     3.6270     4.5651     0.6201     0.9961 
   H  37    2.3524     1.9925     3.2737     4.1271     1.1149     0.6200 
   H  38    1.6048     2.1908     2.5789     3.3571     1.6056     0.6200 
   H  39    4.1566     1.6036     4.4887     5.5268     2.0865     3.0228 
   H  40    2.4410     4.9979     2.3539     1.6616     4.9570     4.0484 
   H  41    2.0296     3.3146     1.0812     1.4308     3.8923     3.5000 
   H  42    2.3451     2.9036     1.5967     2.2029     3.6387     3.4520 
   H  43    1.1173     2.9776     2.0633     2.5711     2.6162     1.6329 
   H  44    1.6387     3.7726     2.3901     2.5785     3.3982     2.4068 
   H  45    2.0981     4.4785     2.5712     2.4124     4.1870     3.2039 
   H  46    2.4124     4.9375     2.5786     2.0980     4.7728     3.8180 
   H  47    2.5120     1.7136     2.2883     3.2207     2.6214     2.7866 
   H  48    3.2380     1.6202     3.1408     4.0937     2.6143     3.0740 
   H  49    2.9082     0.7679     3.0873     4.1140     1.7543     2.3277 
   H  50    3.2628     4.9643     2.2912     1.6817     5.4887     4.9771 
   H  51    2.5128     4.1804     1.5217     1.1538     4.6905     4.1897 
   H  52    3.1089     5.6643     2.9530     2.1343     5.6264     4.7117 
   H  53    3.7439     6.2722     3.4194     2.4640     6.3118     5.4264 
   H  54    2.5884     4.2773     1.6017     1.1766     4.7841     4.2766 
   H  55    2.3901     3.5809     1.4299     1.6201     4.2043     3.8467 
   H  56    1.5151     3.0710     0.5641     1.1766     3.5442     3.0650 
   H  57    4.2631     6.3580     3.4443     2.4873     6.7440     6.0806 
   H  58    3.9040     5.7911     2.9915     2.1701     6.2630     5.6831 
   H  59    3.6828     1.5903     3.7143     4.6999     2.5283     3.1841 
   H  60    4.5587     2.3411     4.5746     5.5443     3.1832     3.9499 
   H  61    4.6041     2.1245     4.8057     5.8242     2.7587     3.6533 
   H  62    4.9148     2.9028     5.6417     6.6335     2.3431     3.1457 
   H  63    4.1360     2.1329     4.8466     5.8427     1.5511     2.3985 
   H  64    4.2596     6.5243     3.5527     2.5277     6.8166     6.0793 
   H  65    6.2421     3.9326     6.8638     7.8891     3.6499     4.5564 
   H  66    5.6635     3.5187     6.3551     7.3611     3.0734     3.9158 
   H  67    6.3723     3.8310     6.7816     7.8222     3.9679     4.9608 
   H  68    5.6111     3.0734     5.8655     6.8898     3.5187     4.4825 
   H  69    6.2075     3.6500     6.5378     7.5720     3.9326     4.9230 
   H  70    5.2125     7.5191     4.5433     3.5105     7.7878     7.0233 
   H  71    7.0665     4.5225     7.4652     8.5049     4.6568     5.6486 
   H  72    7.6680     5.1648     8.1381     9.1798     5.1648     6.1388 
   H  73    7.0839     4.6567     7.6316     8.6690     4.5224     5.4687 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.5497     0.0000 
   C  15    3.4430     2.7088     0.0000 
   C  16    4.3520     1.8002     2.6902     0.0000 
   C  17    2.4703     3.5322     1.0000     3.0415     0.0000 
   C  18    0.9882     6.1145     4.2757     4.7064     3.3482     0.0000 
   C  19    5.3052     1.0417     3.0694     1.0416     3.6767     5.7200 
   C  20    1.5332     4.4288     2.0000     3.6420     1.0000     2.4776 
   C  21    5.4935     1.8500     2.0647     3.1541     3.0638     6.2831 
   C  22    6.6188     1.0849     3.6102     2.7916     4.5102     7.1983 
   C  23    4.4641     2.0417     1.0349     2.7062     2.0349     5.2669 
   C  24    6.5712     2.1554     3.1493     3.8199     4.1487     7.3442 
   C  25    1.0000     6.0155     3.5990     5.0416     2.6039     1.7712 
   C  26    1.9856     6.7091     5.1290     5.1471     4.2498     1.0000 
   C  27    7.0740     1.8750     3.7859     3.6752     4.7672     7.7555 
   C  28    2.6651     7.6958     6.0035     6.1469     5.0801     1.7320 
   C  29    2.7013     8.1127     6.1443     6.6883     5.1674     2.0000 
   C  30    2.0812     7.6283     5.4523     6.3553     4.4555     1.7320 
   C  31    3.6685     9.1121     7.1055     7.6828     6.1196     3.0000 
   H  32    3.0879     2.8712     2.4175     1.3015     2.3124     3.4048 
   H  33    3.4501     2.4392     2.2882     0.9027     2.3680     3.8187 
   H  34    0.9913     4.6602     2.4521     3.6428     1.4815     1.8859 
   H  35    4.1964     1.9016     0.8696     2.3345     1.8352     4.9619 
   H  36    2.1347     4.8013     3.7626     3.1476     3.1426     1.8858 
   H  37    2.7165     4.2381     3.5979     2.5112     3.1606     2.6029 
   H  38    3.0887     3.4131     3.0650     1.6841     2.8393     3.2029 
   H  39    0.6201     6.1686     4.0087     4.9602     3.0198     0.8968 
   H  40    5.9741     0.6200     3.2981     1.9039     4.0782     6.4724 
   H  41    4.0570     2.4601     0.6201     2.8551     1.5968     4.8958 
   H  42    3.5125     3.2097     0.6200     3.3102     1.0813     4.4184 
   H  43    3.9475     2.4124     2.8477     0.6200     2.9920     4.2095 
   H  44    4.7451     2.0981     3.3100     0.6200     3.6294     4.9960 
   H  45    5.4631     1.6388     3.5630     1.1173     4.0707     5.7771 
   H  46    5.9249     1.1173     3.5692     1.6387     4.2427     6.3350 
   H  47    2.1522     4.0881     1.4955     3.5490     0.5572     3.0959 
   H  48    1.6150     4.9396     2.3716     4.2474     1.4158     2.6032 
   H  49    0.9155     4.8255     2.5557     3.8344     1.5678     1.8604 
   H  50    5.7068     2.4640     2.2740     3.7409     3.2386     6.5495 
   H  51    4.9489     2.1343     1.5059     3.0992     2.4937     5.7716 
   H  52    6.6381     1.1538     3.8552     2.5515     4.6850     7.1434 
   H  53    7.2289     1.6817     4.2238     3.2986     5.1296     7.7922 
   H  54    5.0459     2.1337     1.6030     3.1528     2.5900     5.8686 
   H  55    4.2753     2.6617     0.9047     3.1960     1.8055     5.1441 
   H  56    3.8943     2.1337     0.5844     2.3401     1.5304     4.6701 
   H  57    7.1752     2.6637     3.7427     4.3869     4.7394     7.9579 
   H  58    6.5595     2.6562     3.1177     4.2107     4.0967     7.3843 
   H  59    1.1765     5.4999     3.0113     4.6484     2.0268     2.1244 
   H  60    1.6200     6.3664     3.8261     5.5171     2.8644     2.3411 
   H  61    1.1767     6.5492     4.1960     5.4769     3.1971     1.5904 
   H  62    2.5679     6.9456     5.5602     5.3032     4.7253     1.5968 
   H  63    1.9429     6.1798     4.7688     4.5748     3.9510     1.0812 
   H  64    7.3903     2.4295     4.0133     4.2209     5.0114     8.1191 
   H  65    3.2585     8.3047     6.6198     6.7363     5.6907     2.3451 
   H  66    3.0122     7.7067     6.2091     6.0814     5.3297     2.0295 
   H  67    2.9022     8.4206     6.3102     7.0743     5.3163     2.3716 
   H  68    2.0853     7.5914     5.2714     6.4365     4.2724     2.0295 
   H  69    2.6773     8.2268     5.9968     6.9730     4.9971     2.3451 
   H  70    8.3901     3.2842     5.0122     5.0827     6.0109     9.1117 
   H  71    3.5848     9.1129     6.9723     7.7681     5.9752     3.0634 
   H  72    4.2757     9.7318     7.7064     8.3000     6.7169     3.6200 
   H  73    3.8515     9.1533     7.2892     7.6469     6.3217     3.0634 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.4288     0.0000 
   C  21    2.7996     4.0634     0.0000 
   C  22    1.8377     5.4452     2.1554     0.0000 
   C  23    2.7114     3.0348     1.0312     2.7603     0.0000 
   C  24    3.1971     5.1484     1.0850     1.8750     2.1149     0.0000 
   C  25    5.9226     1.6148     5.6520     7.0476     4.6302     6.7359 
   C  26    6.1864     3.4373     7.0774     7.7911     6.0828     8.1148 
   C  27    2.8242     5.7549     1.8750     1.0850     2.7879     1.0849 
   C  28    7.1858     4.1919     7.9941     8.7793     6.9851     9.0455 
   C  29    7.7103     4.2015     8.1921     9.1959     7.1640     9.2671 
   C  30    7.3414     3.4606     7.5166     8.6994     6.4856     8.6004 
   C  31    8.7072     5.1391     9.1612    10.1950     8.1311    10.2397 
   H  32    2.3238     2.6172     3.6964     3.9403     2.9190     4.5847 
   H  33    1.9016     2.8248     3.3550     3.5056     2.6481     4.2034 
   H  34    4.5237     0.6142     4.5060     5.7125     3.4757     5.5858 
   H  35    2.4392     2.8248     1.3274     2.7492     0.4090     2.3831 
   H  36    4.1891     2.7559     5.4642     5.8680     4.5562     6.4289 
   H  37    3.5442     3.0056     5.0969     5.2819     4.2642     6.0021 
   H  38    2.7209     2.9545     4.3640     4.4529     3.5983     5.2273 
   H  39    5.9212     2.0418     6.0690     7.2363     5.0379     7.1506 
   H  40    0.9051     4.9382     2.4088     0.9404     2.6616     2.5250 
   H  41    3.0207     2.5913     1.4836     3.2384     0.4943     2.5661 
   H  42    3.6572     1.9884     2.2286     4.0301     1.2897     3.2916 
   H  43    1.6387     3.4344     3.6436     3.4115     3.0679     4.3813 
   H  44    1.1173     4.1700     3.6570     2.9536     3.2936     4.2211 
   H  45    0.6200     4.7376     3.4196     2.2821     3.2970     3.7866 
   H  46    0.6199     5.0260     2.9664     1.5080     3.0775     3.1508 
   H  47    4.2227     0.6201     3.5313     5.0585     2.5155     4.6140 
   H  48    5.0045     0.6201     4.3938     5.9260     3.3858     5.4731 
   H  49    4.7081     0.6200     4.6175     5.8720     3.5862     5.7001 
   H  50    3.4194     4.2197     0.6200     2.6637     1.3253     1.1539 
   H  51    2.9530     3.4884     0.6200     2.6562     0.5273     1.6817 
   H  52    1.5216     5.5710     2.6563     0.6200     3.1132     2.4872 
   H  53    2.2911     6.0651     2.6637     0.6200     3.3506     2.1701 
   H  54    2.9765     3.5843     0.5414     2.6171     0.6200     1.5912 
   H  55    3.3023     2.7751     1.4132     3.3505     0.6200     2.4638 
   H  56    2.5715     2.5185     1.6132     3.0263     0.6200     2.6799 
   H  57    3.6972     5.7373     1.6818     2.1702     2.7121     0.6200 
   H  58    3.6892     5.0839     1.1539     2.4872     2.1211     0.6200 
   H  59    5.4779     1.0711     5.0532     6.5130     4.0369     6.1353 
   H  60    6.3545     1.9420     5.8349     7.3694     4.8353     6.9091 
   H  61    6.3966     2.1992     6.2551     7.5953     5.2298     7.3398 
   H  62    6.3441     3.9676     7.4513     8.0182     6.4789     8.4660 
   H  63    5.6162     3.2373     6.6543     7.2571     5.6822     7.6707 
   H  64    3.4139     6.0101     1.9784     1.7050     2.9830     0.9440 
   H  65    7.7769     4.7902     8.6137     9.3872     7.6039     9.6655 
   H  66    7.1228     4.5010     8.1463     8.7828     7.1573     9.1762 
   H  67    8.0807     4.3252     8.3728     9.4980     7.3415     9.4552 
   H  68    7.3884     3.2738     7.3304     8.6463     6.3053     8.4151 
   H  69    7.9558     3.9975     8.0608     9.2942     7.0317     9.1458 
   H  70    4.1937     7.0100     2.9665     2.3705     3.9801     1.8988 
   H  71    8.7755     4.9791     9.0367    10.1894     8.0057    10.1205 
   H  72    9.3255     5.7309     9.7651    10.8146     8.7344    10.8451 
   H  73    8.6827     5.3663     9.3253    10.2382     8.3010    10.3945 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.7273     0.0000 
   C  27    7.3684     8.4375     0.0000 
   C  28    3.1587     1.0000     9.4047     0.0000 
   C  29    2.8661     1.7320     9.7295     1.0000     0.0000 
   C  30    1.9782     2.0000     9.1444     1.7320     1.0000     0.0000 
   C  31    3.7087     2.6457    10.7202     1.7320     1.0000     1.7321 
   H  32    3.8488     3.8752     4.6858     4.8724     5.3888     5.0611 
   H  33    4.1595     4.3092     4.2648     5.3056     5.8089     5.4550 
   H  34    1.4013     2.8303     6.1161     3.6124     3.6924     3.0298 
   H  35    4.4369     5.7500     2.9320     6.6685     6.8872     6.2443 
   H  36    3.1281     2.0349     6.6056     3.0298     3.6924     3.6123 
   H  37    3.6772     2.7589     6.0821     3.7464     4.4299     4.3344 
   H  38    3.9611     3.5107     5.2649     4.5087     5.1250     4.9193 
   H  39    0.9061     1.8232     7.6777     2.2933     2.1621     1.4679 
   H  40    6.5007     7.0005     1.9749     7.9966     8.4716     8.0407 
   H  41    4.1700     5.7464     3.2796     6.6235     6.7579     6.0512 
   H  42    3.4925     5.3300     4.0633     6.1485     6.1896     5.4244 
   H  43    4.7132     4.5874     4.2863     5.5869     6.1692     5.8937 
   H  44    5.4984     5.3321     3.9341     6.3286     6.9426     6.6879 
   H  45    6.1582     6.1490     3.3277     7.1471     7.7407     7.4487 
   H  46    6.5345     6.7840     2.5774     7.7839     8.3226     7.9609 
   H  47    2.1234     4.0489     5.2813     4.8119     4.8069     4.0370 
   H  48    1.2979     3.5998     6.1574     4.2411     4.1030     3.2638 
   H  49    1.2145     2.8294     6.2542     3.5719     3.6011     2.9023 
   H  50    5.7600     7.3900     2.1701     8.2761     8.4059     7.6774 
   H  51    5.0617     6.5998     2.4872     7.4943     7.6502     6.9484 
   H  52    7.1464     7.6678     1.6817     8.6646     9.1427     8.7075 
   H  53    7.6668     8.3631     1.1539     9.3551     9.7914     9.3085 
   H  54    5.1558     6.6960     2.4149     7.5912     7.7472     7.0444 
   H  55    4.3141     6.0182     3.2734     6.8756     6.9695     6.2303 
   H  56    4.1310     5.4711     3.2375     6.3817     6.5876     5.9391 
   H  57    7.3139     8.7335     1.1539     9.6620     9.8736     9.1946 
   H  58    6.6317     8.2031     1.6816     9.1052     9.2605     8.5436 
   H  59    0.6200     3.1205     6.7927     3.6681     3.4566     2.5930 
   H  60    0.6200     3.2573     7.6115     3.5726     3.1285     2.1583 
   H  61    0.6201     2.4306     7.9508     2.6959     2.2912     1.3679 
   H  62    3.3443     0.6200     8.7227     1.0812     2.0295     2.5068 
   H  63    2.8348     0.6200     7.9411     1.5968     2.3451     2.5068 
   H  64    7.6121     8.8429     0.6200     9.7956    10.0715     9.4424 
   H  65    3.6788     1.5967    10.0214     0.6200     1.0813     2.0295 
   H  66    3.6298     1.0812     9.4671     0.6200     1.5968     2.3451 
   H  67    2.8507     2.2900     9.9761     1.6199     0.6199     0.8744 
   H  68    1.6842     2.5068     9.0219     2.3450     1.5967     0.6199 
   H  69    2.4463     2.5068     9.7170     2.0295     1.0812     0.6200 
   H  70    8.6103     9.8224     1.4157    10.7809    11.0688    10.4433 
   H  71    3.4595     2.9083    10.6574     2.1115     1.1766     1.5201 
   H  72    4.2653     3.2380    11.3352     2.2901     1.6200     2.2901 
   H  73    4.0384     2.5120    10.8182     1.5200     1.1766     2.1114 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    6.3846     0.0000 
   H  33    6.8062     0.4357     0.0000 
   H  34    4.6555     2.4786     2.7672     0.0000 
   H  35    7.8638     2.5110     2.2399     3.2174     0.0000 
   H  36    4.6554     1.9301     2.3630     2.2341     4.1735     0.0000 
   H  37    5.3896     1.4180     1.8205     2.5833     3.8633     0.7381 
   H  38    6.1049     0.6793     1.0240     2.6814     3.1903     1.4823 
   H  39    3.1000     3.6858     4.0576     1.5675     4.7849     2.5419 
   H  40    9.4714     3.1258     2.6914     5.1232     2.5116     5.0332 
   H  41    7.7150     2.8418     2.6358     3.0657     0.5832     4.3308 
   H  42    7.1209     2.9791     2.8845     2.5374     1.3089     4.1529 
   H  43    7.1575     0.8656     0.6261     3.3368     2.6705     2.5675 
   H  44    7.9259     1.6592     1.3509     4.1129     2.9336     3.2989 
   H  45    8.7287     2.3882     2.0139     4.7587     3.0006     4.1191 
   H  46    9.3185     2.9340     2.5164     5.1372     2.8619     4.7745 
   H  47    5.7331     2.7048     2.8211     1.2186     2.3566     3.2140 
   H  48    4.9864     3.2371     3.4414     1.0002     3.2334     3.2343 
   H  49    4.5521     2.6745     2.9613     0.1960     3.3428     2.3727 
   H  50    9.3564     4.1871     3.8731     4.7158     1.7071     5.8787 
   H  51    8.6101     3.4219     3.1304     3.9579     0.9184     5.0828 
   H  52   10.1424     3.7926     3.3590     5.7765     3.0277     5.6926 
   H  53   10.7911     4.4969     4.0612     6.3283     3.3597     6.4163 
   H  54    8.7069     3.5019     3.2047     4.0549     1.0047     5.1734 
   H  55    7.9139     3.2024     2.9976     3.2870     0.8776     4.6597 
   H  56    7.5624     2.3552     2.1267     2.9134     0.3065     3.9399 
   H  57   10.8429     5.1943     4.8074     6.1876     2.9960     7.0466 
   H  58   10.2163     4.8424     4.4899     5.5682     2.4629     6.6173 
   H  59    4.3204     3.5264     3.7933     1.0577     3.8614     3.1306 
   H  60    3.8654     4.3692     4.6533     1.8911     4.6882     3.7458 
   H  61    3.1000     4.2378     4.5807     1.8914     5.0231     3.2463 
   H  62    2.8113     4.0780     4.5131     3.3544     6.1283     2.1573 
   H  63    3.2657     3.3226     3.7582     2.6235     5.3312     1.4373 
   H  64   11.0541     5.1640     4.7536     6.4151     3.1982     7.0652 
   H  65    1.4156     5.4706     5.9050     4.2182     7.2883     3.6022 
   H  66    2.1829     4.8450     5.2806     3.8994     6.8195     2.9338 
   H  67    0.8743     5.7731     6.1820     3.8731     7.0905     4.1713 
   H  68    2.1829     5.1644     5.5341     2.9339     6.0964     3.8993 
   H  69    1.4156     5.6799     6.0721     3.6023     6.8044     4.2182 
   H  70   12.0527     6.0988     5.6794     7.4157     4.1990     8.0147 
   H  71    0.6200     6.4667     6.8764     4.5467     7.7630     4.8417 
   H  72    0.6200     7.0025     7.4249     5.2594     8.4721     5.2594 
   H  73    0.6199     6.3620     6.7921     4.8417     8.0115     4.5466 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8295     0.0000 
   H  39    3.1908     3.6415     0.0000 
   H  40    4.4141     3.5856     6.5941     0.0000 
   H  41    4.1121     3.5128     4.6158     3.0759     0.0000 
   H  42    4.0712     3.6040     4.0286     3.8165     0.7971     0.0000 
   H  43    1.9061     1.0878     4.5399     2.5188     3.1293     3.4573 
   H  44    2.5980     1.8233     5.3382     2.0163     3.4658     3.9300 
   H  45    3.4250     2.6384     6.0681     1.3533     3.5759     4.1678 
   H  46    4.1108     3.2968     6.5410     0.6280     3.4432     4.1327 
   H  47    3.3553     3.1585     2.6449     4.6354     2.0480     1.3883 
   H  48    3.5580     3.5602     1.9708     5.4717     2.9109     2.2036 
   H  49    2.7529     2.8726     1.4532     5.2966     3.1630     2.5979 
   H  50    5.5633     4.8631     6.2564     3.0084     1.6542     2.2688 
   H  51    4.7817     4.1006     5.5117     2.7407     0.8972     1.6128 
   H  52    5.0618     4.2356     7.2581     0.6710     3.5642     4.3349 
   H  53    5.8073     4.9782     7.8471     1.3954     3.8349     4.6298 
   H  54    4.8667     4.1802     5.6084     2.7345     0.9933     1.7010 
   H  55    4.4611     3.8721     4.8150     3.2816     0.3621     0.8308 
   H  56    3.6676     3.0317     4.4807     2.7312     0.5205     1.0965 
   H  57    6.6123     5.8313     7.7498     2.9500     3.1473     3.8449 
   H  58    6.2476     5.5055     7.1165     3.0841     2.5026     3.1414 
   H  59    3.5804     3.7361     1.3748     6.0074     3.5697     2.8782 
   H  60    4.2819     4.5285     1.4477     6.8802     4.3555     3.6215 
   H  61    3.8721     4.2650     0.7215     7.0141     4.7754     4.1085 
   H  62    2.8218     3.6273     2.4416     7.1903     6.1710     5.8060 
   H  63    2.1496     2.9193     1.9776     6.4460     5.3778     5.0294 
   H  64    6.5741     5.7674     7.9825     2.5842     3.4559     4.2062 
   H  65    4.3048     5.0845     2.8462     8.5963     7.2399     6.7555 
   H  66    3.6060     4.4087     2.7349     7.9637     6.8260     6.4094 
   H  67    4.9084     5.5634     2.3058     8.8105     6.9130     6.2953 
   H  68    4.5940     5.1026     1.4786     8.0392     5.8503     5.1762 
   H  69    4.9443     5.5381     2.0583     8.6475     6.5868     5.9335 
   H  70    7.4975     6.6806     8.9831     3.3089     4.4486     5.1883 
   H  71    5.5798     6.2482     2.9805     9.5051     7.5703     6.9348 
   H  72    5.9913     6.7153     3.6979    10.0913     8.3134     7.7069 
   H  73    5.2660     6.0223     3.3324     9.4782     7.9057     7.3545 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7983     0.0000 
   H  45    1.5714     0.8294     0.0000 
   H  46    2.2090     1.5714     0.7983     0.0000 
   H  47    3.4469     4.1219     4.6000     4.7943     0.0000 
   H  48    4.0532     4.7838     5.3350     5.5930     0.8769     0.0000 
   H  49    3.5325     4.3078     4.9498     5.3203     1.2400     0.8768 
   H  50    4.2054     4.2602     4.0394     3.5781     3.6443     4.4724 
   H  51    3.5111     3.6598     3.5623     3.2327     2.9383     3.7926 
   H  52    3.1586     2.5918     1.8378     1.0396     5.2413     6.0901 
   H  53    3.9142     3.3812     2.6360     1.8378     5.6772     6.5454 
   H  54    3.5753     3.7067     3.5888     3.2389     3.0324     3.8851 
   H  55    3.4862     3.8021     3.8738     3.6903     2.1965     3.0308 
   H  56    2.6096     2.9537     3.1031     3.0364     2.0565     2.9329 
   H  57    4.9617     4.7561     4.2639     3.5767     5.1905     6.0408 
   H  58    4.7379     4.6609     4.2947     3.7027     4.5139     5.3450 
   H  59    4.3781     5.1438     5.7573     6.0810     1.5221     0.6785 
   H  60    5.2279     6.0017     6.6285     6.9579     2.3317     1.4548 
   H  61    5.1020     5.8969     6.5931     7.0134     2.7331     1.9178 
   H  62    4.7151     5.4192     6.2467     6.9241     4.5688     4.1737 
   H  63    4.0027     4.7352     5.5563     6.2071     3.8247     3.5015 
   H  64    4.8230     4.5148     3.9341     3.1928     5.4982     6.3661 
   H  65    6.1678     6.8980     7.7207     8.3708     5.4100     4.8114 
   H  66    5.4965     6.2036     7.0310     7.7053     5.1164     4.6223 
   H  67    6.5809     7.3659     8.1487     8.6978     4.9073     4.1382 
   H  68    6.0180     6.8162     7.5459     8.0078     3.8062     2.9766 
   H  69    6.5135     7.3080     8.0678     8.5755     4.5532     3.7442 
   H  70    5.6966     5.3106     4.6514     3.8682     6.4940     7.3595 
   H  71    7.2715     8.0548     8.8403     9.3924     5.5496     4.7564 
   H  72    7.7717     8.5375     9.3425     9.9363     6.3186     5.5539 
   H  73    7.0959     7.8441     8.6601     9.2855     5.9755     5.2795 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.8061     0.0000 
   H  51    4.0586     0.7983     0.0000 
   H  52    5.9472     3.2053     3.0950     0.0000 
   H  53    6.4891     3.1135     3.2052     0.7983     0.0000 
   H  54    4.1553     0.7057     0.0972     3.0697     3.1572     0.0000 
   H  55    3.3684     1.4478     0.7933     3.7258     3.9278     0.8768 
   H  56    3.0373     1.9451     1.1469     3.2755     3.6405     1.2400 
   H  57    6.2977     1.6135     2.2524     2.7883     2.3067     2.1581 
   H  58    5.6643     0.8728     1.6134     3.0942     2.7882     1.5163 
   H  59    0.8641     5.1468     4.4575     6.6418     7.1330     4.5509 
   H  60    1.6954     5.8789     5.2274     7.5113     7.9893     5.3182 
   H  61    1.7240     6.3746     5.6694     7.6679     8.2127     5.7640 
   H  62    3.3734     7.7980     7.0021     7.8498     8.5717     7.0971 
   H  63    2.6648     7.0019     6.2057     7.1100     7.8193     6.3007 
   H  64    6.5406     2.0948     2.5940     2.2986     1.7129     2.5082 
   H  65    4.1705     8.8930     8.1123     9.2630     9.9598     8.2092 
   H  66    3.8870     8.4675     7.6760     8.6251     9.3416     7.7720 
   H  67    3.7553     8.5444     7.8100     9.4801    10.1022     7.9063 
   H  68    2.7781     7.4442     6.7437     8.6986     9.2620     6.8382 
   H  69    3.4636     8.1973     7.4830     9.3130     9.9054     7.5783 
   H  70    7.5416     3.0128     3.5761     2.8673     2.1171     3.4874 
   H  71    4.4220     9.1928     8.4674    10.1745    10.7945     8.5633 
   H  72    5.1510     9.9505     9.2095    10.7623    11.4109     9.3061 
   H  73    4.7599     9.5574     8.7943    10.1482    10.8232     8.8914 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    3.0141     3.2897     0.0000 
   H  58    2.3179     2.7326     0.7983     0.0000 
   H  59    3.7028     3.5571     6.7084     6.0191     0.0000 
   H  60    4.4523     4.3872     7.4662     6.7509     0.8769     0.0000 
   H  61    4.9276     4.7166     7.9217     7.2455     1.2400     0.8768 
   H  62    6.4595     5.8611     9.0860     8.5907     3.7209     3.8773 
   H  63    5.6698     5.0642     8.2907     7.7936     3.1193     3.4179 
   H  64    3.3850     3.5034     0.6740     1.3988     7.0199     7.8111 
   H  65    7.4890     7.0012    10.2820     9.7237     4.2166     4.0429 
   H  66    7.0992     6.5437     9.7957     9.2764     4.0941     4.0894 
   H  67    7.0982     6.7865    10.0527     9.4091     3.4668     2.9912 
   H  68    5.9983     5.7899     8.9961     8.3159     2.2990     1.7040 
   H  69    6.7496     6.4983     9.7339     9.0671     3.0660     2.5010 
   H  70    4.3619     4.5043     1.4160     2.2132     8.0161     8.8013 
   H  71    7.7452     7.4581    10.7145    10.0603     4.0794     3.5249 
   H  72    8.5058     8.1698    11.4465    10.8129     4.8821     4.3750 
   H  73    8.1265     7.7153    11.0049    10.4069     4.6324     4.2693 

              H  61      H  62      H  63      H  64      H  65      H  66
              ------------------------------------------------------------------
   H  61    0.0000 
   H  62    3.0481     0.0000 
   H  63    2.6665     0.7971     0.0000 
   H  64    8.2085     9.1563     8.3676     0.0000 
   H  65    3.1710     1.5278     2.1653    10.4147     0.0000 
   H  66    3.2184     0.7846     1.5278     9.8879     0.7971     0.0000 
   H  67    2.2368     2.6367     2.8867    10.2878     1.6309     2.2128 
   H  68    1.0755     3.0557     2.9499     9.2837     2.6463     2.9532 
   H  69    1.8269     2.9499     3.0557    10.0004     2.1562     2.6463 
   H  70    9.2079    10.1226     9.3373     1.0009    11.3993    10.8610 
   H  71    2.8395     3.1811     3.5194    10.9611     1.9301     2.6421 
   H  72    3.6493     3.3548     3.8564    11.6648     1.8777     2.6727 
   H  73    3.4534     2.5410     3.1165    11.1807     1.0254     1.8216 

              H  67      H  68      H  69      H  70      H  71      H  72
              ------------------------------------------------------------------
   H  67    0.0000 
   H  68    1.3135     0.0000 
   H  69    0.5870     0.7971     0.0000 
   H  70   11.2883    10.2833    11.0012     0.0000 
   H  71    0.6950     1.8217     1.0254    11.9619     0.0000 
   H  72    1.4157     2.6726     1.8777    12.6639     0.8768     0.0000 
   H  73    1.3470     2.6420     1.9300    12.1744     1.2400     0.8769 

              H  73
              -----------
   H  73    0.0000 



ATOMIC CHARGES
   O   1   -0.3447974249
   O   2   -0.3480462838
   O   3   -0.2967994135
   O   4   -0.3917766267
   C   5   -0.0231351547
   C   6    0.0349034474
   C   7   -0.0335009795
   C   8    0.0051835847
   C   9   -0.0255856413
   C  10   -0.0255993291
   C  11    0.0663678486
   C  12   -0.0221919950
   C  13    0.0164117739
   C  14   -0.0330192018
   C  15    0.0099831208
   C  16   -0.0493813212
   C  17    0.1401086092
   C  18    0.1731939196
   C  19   -0.0493572139
   C  20   -0.0522120857
   C  21   -0.0447630013
   C  22   -0.0235131096
   C  23   -0.0590340020
   C  24   -0.0263359887
   C  25   -0.0571579485
   C  26    0.0020062789
   C  27    0.0555424767
   C  28   -0.0434989416
   C  29   -0.0201102489
   C  30    0.0535045847
   C  31   -0.0603232704
   H  32    0.0313741523
   H  33    0.0306671030
   H  34    0.0339478832
   H  35    0.0312885541
   H  36    0.0600121661
   H  37    0.0293253064
   H  38    0.0293253064
   H  39    0.0353691322
   H  40    0.0306916746
   H  41    0.0344682627
   H  42    0.0344682627
   H  43    0.0268200525
   H  44    0.0268200525
   H  45    0.0268204404
   H  46    0.0268204404
   H  47    0.0239275149
   H  48    0.0239275149
   H  49    0.0239275149
   H  50    0.0271484875
   H  51    0.0271484875
   H  52    0.0292870713
   H  53    0.0292870713
   H  54    0.0235244071
   H  55    0.0235244071
   H  56    0.0235244071
   H  57    0.0290196758
   H  58    0.0290196758
   H  59    0.0234172590
   H  60    0.0234172590
   H  61    0.0234172590
   H  62    0.0317082438
   H  63    0.0317082438
   H  64    0.0593143284
   H  65    0.0270217873
   H  66    0.0270217873
   H  67    0.0320253970
   H  68    0.0563421799
   H  69    0.0563421799
   H  70    0.2097762551
   H  71    0.0233121110
   H  72    0.0233121110
   H  73    0.0233121110


BOND ANGLES
  11    1   18   C3   O3   C3    108.097
  18    2   30   C3   O3   C3    120.001
  27    4   70   C3   O3   HO    119.997
   6    5    7   C3   C3   C3    119.999
   6    5   12   C3   C3   C3    107.852
   6    5   32   C3   C3   HC    173.931
   7    5   12   C3   C3   C3    132.149
   7    5   32   C3   C3   HC     66.070
  12    5   32   C3   C3   HC     66.079
   5    6    8   C3   C3   C3    107.854
   5    6   17   C3   C3   C2    120.001
   5    6   20   C3   C3   C3    179.974
   8    6   17   C3   C3   C2    132.146
   8    6   20   C3   C3   C3     72.146
  17    6   20   C2   C3   C3     59.999
   5    7    9   C3   C3   C3    120.001
   5    7   16   C3   C3   C3    119.120
   5    7   33   C3   C3   HC     59.565
   9    7   16   C3   C3   C3    120.879
   9    7   33   C3   C3   HC    179.566
  16    7   33   C3   C3   HC     59.556
   6    8   11   C3   C3   C3    108.097
   6    8   13   C3   C3   C3    144.053
   6    8   34   C3   C3   HC     72.030
  11    8   13   C3   C3   C3    107.850
  11    8   34   C3   C3   HC    179.873
  13    8   34   C3   C3   HC     72.023
   7    9   10   C3   C3   C3    120.884
   7    9   15   C3   C3   C3    120.001
   7    9   35   C3   C3   HC    179.566
  10    9   15   C3   C3   C3    119.116
  10    9   35   C3   C3   HC     59.551
  15    9   35   C3   C3   HC     59.565
   9   10   14   C3   C3   C3    119.561
   9   10   21   C3   C3   C3    119.558
   9   10   23   C3   C3   C3     60.440
  14   10   21   C3   C3   C3    120.881
  14   10   23   C3   C3   C3    179.974
  21   10   23   C3   C3   C3     59.118
   1   11    8   O3   C3   C3    107.855
   1   11   12   O3   C3   C3    144.044
   1   11   36   O3   C3   HC     72.016
   8   11   12   C3   C3   C3    108.101
   8   11   36   C3   C3   HC    179.871
  12   11   36   C3   C3   HC     72.028
   5   12   11   C3   C3   C3    108.096
   5   12   37   C3   C3   HC    167.934
   5   12   38   C3   C3   HC     83.962
  11   12   37   C3   C3   HC     83.969
  11   12   38   C3   C3   HC    167.942
  37   12   38   HC   C3   HC     83.973
   8   13   18   C3   C3   C3    108.100
   8   13   25   C3   C3   C3    125.952
   8   13   39   C3   C3   HC    171.073
  18   13   25   C3   C3   C3    125.948
  18   13   39   C3   C3   HC     62.973
  25   13   39   C3   C3   HC     62.975
  10   14   19   C3   C3   C3    119.555
  10   14   22   C3   C3   C3    120.886
  10   14   40   C3   C3   HC    179.330
  19   14   22   C3   C3   C3    119.559
  19   14   40   C3   C3   HC     59.775
  22   14   40   C3   C3   HC     59.784
   9   15   17   C3   C3   C2    119.999
   9   15   41   C3   C3   HC     79.999
   9   15   42   C3   C3   HC    159.996
  17   15   41   C2   C3   HC    160.003
  17   15   42   C2   C3   HC     80.006
  41   15   42   HC   C3   HC     79.997
   7   16   19   C3   C3   C3    119.566
   7   16   43   C3   C3   HC     80.143
   7   16   44   C3   C3   HC    160.289
  19   16   43   C3   C3   HC    160.291
  19   16   44   C3   C3   HC     80.145
  43   16   44   HC   C3   HC     80.146
   3   17    6   O2   C2   C3    120.001
   3   17   15   O2   C2   C3    119.999
   6   17   15   C3   C2   C3    120.001
   1   18    2   O3   C3   O3    174.052
   1   18   13   O3   C3   C3    108.099
   1   18   26   O3   C3   C3     65.952
   2   18   13   O3   C3   C3     65.953
   2   18   26   O3   C3   C3    119.996
  13   18   26   C3   C3   C3    174.051
  14   19   16   C3   C3   C3    119.555
  14   19   45   C3   C3   HC    160.300
  14   19   46   C3   C3   HC     80.146
  16   19   45   C3   C3   HC     80.145
  16   19   46   C3   C3   HC    160.299
  45   19   46   HC   C3   HC     80.154
   6   20   47   C3   C3   HC     90.004
   6   20   48   C3   C3   HC    179.974
   6   20   49   C3   C3   HC     90.001
  47   20   48   HC   C3   HC     90.000
  47   20   49   HC   C3   HC    179.974
  48   20   49   HC   C3   HC     89.995
  10   21   24   C3   C3   C3    119.556
  10   21   50   C3   C3   HC    160.295
  10   21   51   C3   C3   HC     80.146
  24   21   50   C3   C3   HC     80.150
  24   21   51   C3   C3   HC    160.298
  50   21   51   HC   C3   HC     80.149
  14   22   27   C3   C3   C3    119.559
  14   22   52   C3   C3   HC     80.150
  14   22   53   C3   C3   HC    160.294
  27   22   52   C3   C3   HC    160.291
  27   22   53   C3   C3   HC     80.147
  52   22   53   HC   C3   HC     80.144
  10   23   54   C3   C3   HC     89.994
  10   23   55   C3   C3   HC    179.974
  10   23   56   C3   C3   HC     89.998
  54   23   55   HC   C3   HC     90.000
  54   23   56   HC   C3   HC    179.974
  55   23   56   HC   C3   HC     90.008
  21   24   27   C3   C3   C3    119.560
  21   24   57   C3   C3   HC    160.286
  21   24   58   C3   C3   HC     80.146
  27   24   57   C3   C3   HC     80.154
  27   24   58   C3   C3   HC    160.294
  57   24   58   HC   C3   HC     80.140
  13   25   59   C3   C3   HC     89.992
  13   25   60   C3   C3   HC    179.974
  13   25   61   C3   C3   HC     90.001
  59   25   60   HC   C3   HC     90.013
  59   25   61   HC   C3   HC    179.974
  60   25   61   HC   C3   HC     89.994
  18   26   28   C3   C3   C3    120.000
  18   26   62   C3   C3   HC    160.000
  18   26   63   C3   C3   HC     79.997
  28   26   62   C3   C3   HC     79.999
  28   26   63   C3   C3   HC    160.003
  62   26   63   HC   C3   HC     80.003
   4   27   22   O3   C3   C3    120.219
   4   27   24   O3   C3   C3    120.222
   4   27   64   O3   C3   HC     60.105
  22   27   24   C3   C3   C3    119.559
  22   27   64   C3   C3   HC    179.677
  24   27   64   C3   C3   HC     60.118
  26   28   29   C3   C3   C3    120.000
  26   28   65   C3   C3   HC    159.996
  26   28   66   C3   C3   HC     79.994
  29   28   65   C3   C3   HC     80.004
  29   28   66   C3   C3   HC    160.006
  65   28   66   HC   C3   HC     80.002
  28   29   30   C3   C3   C3    120.000
  28   29   31   C3   C3   C3    119.995
  28   29   67   C3   C3   HC    179.974
  30   29   31   C3   C3   C3    120.006
  30   29   67   C3   C3   HC     60.009
  31   29   67   C3   C3   HC     59.997
   2   30   29   O3   C3   C3    120.003
   2   30   68   O3   C3   HC     79.999
   2   30   69   O3   C3   HC    160.000
  29   30   68   C3   C3   HC    159.998
  29   30   69   C3   C3   HC     79.997
  68   30   69   HC   C3   HC     80.001
  29   31   71   C3   C3   HC     89.998
  29   31   72   C3   C3   HC    179.974
  29   31   73   C3   C3   HC     89.998
  71   31   72   HC   C3   HC     89.992
  71   31   73   HC   C3   HC    179.974
  72   31   73   HC   C3   HC     90.012


TORSION ANGLES
  18    1   11    8      0.026
  18    1   11   12    179.974
  18    1   11   36    179.974
  11    1   18    2      0.026
  11    1   18   13      0.026
  11    1   18   26    179.974
  30    2   18    1    179.974
  30    2   18   13    179.974
  30    2   18   26      0.026
  18    2   30   29      0.026
  18    2   30   68    179.974
  18    2   30   69    179.974
  70    4   27   22    179.974
  70    4   27   24      0.026
  70    4   27   64      0.026
   7    5    6    8    179.974
   7    5    6   17      0.026
   7    5    6   20      0.026
  12    5    6    8      0.026
  12    5    6   17    179.974
  12    5    6   20    179.974
  32    5    6    8      0.026
  32    5    6   17    179.974
  32    5    6   20    179.974
   6    5    7    9      0.026
   6    5    7   16    179.974
   6    5    7   33    179.974
  12    5    7    9    179.974
  12    5    7   16      0.026
  12    5    7   33      0.026
  32    5    7    9    179.974
  32    5    7   16      0.026
  32    5    7   33      0.026
   6    5   12   11      0.026
   6    5   12   37    179.974
   6    5   12   38    179.974
   7    5   12   11    179.974
   7    5   12   37      0.026
   7    5   12   38      0.026
  32    5   12   11    179.974
  32    5   12   37      0.026
  32    5   12   38      0.026
   5    6    8   11      0.026
   5    6    8   13    179.974
   5    6    8   34    179.974
  17    6    8   11    179.974
  17    6    8   13      0.026
  17    6    8   34      0.026
  20    6    8   11    179.974
  20    6    8   13      0.026
  20    6    8   34      0.026
   5    6   17    3    179.974
   5    6   17   15      0.026
   8    6   17    3      0.026
   8    6   17   15    179.974
  20    6   17    3      0.026
  20    6   17   15    179.974
   5    6   20   47      0.026
   5    6   20   48    179.974
   5    6   20   49    179.974
   8    6   20   47    179.974
   8    6   20   48      0.026
   8    6   20   49      0.026
  17    6   20   47      0.026
  17    6   20   48    179.974
  17    6   20   49    179.974
   5    7    9   10    179.974
   5    7    9   15      0.026
   5    7    9   35      0.026
  16    7    9   10      0.026
  16    7    9   15    179.974
  16    7    9   35    179.974
  33    7    9   10    179.974
  33    7    9   15      0.026
  33    7    9   35      0.026
   5    7   16   19    179.974
   5    7   16   43      0.026
   5    7   16   44      0.026
   9    7   16   19      0.026
   9    7   16   43    179.974
   9    7   16   44    179.974
  33    7   16   19    179.974
  33    7   16   43      0.026
  33    7   16   44      0.026
   6    8   11    1    179.974
   6    8   11   12      0.026
   6    8   11   36    179.974
  13    8   11    1      0.026
  13    8   11   12    179.974
  13    8   11   36      0.026
  34    8   11    1      0.026
  34    8   11   12    179.974
  34    8   11   36      0.026
   6    8   13   18    179.974
   6    8   13   25      0.026
   6    8   13   39    179.974
  11    8   13   18      0.026
  11    8   13   25    179.974
  11    8   13   39      0.026
  34    8   13   18    179.974
  34    8   13   25      0.026
  34    8   13   39    179.974
   7    9   10   14      0.026
   7    9   10   21    179.974
   7    9   10   23    179.974
  15    9   10   14    179.974
  15    9   10   21      0.026
  15    9   10   23      0.026
  35    9   10   14    179.974
  35    9   10   21      0.026
  35    9   10   23      0.026
   7    9   15   17      0.026
   7    9   15   41    179.974
   7    9   15   42    179.974
  10    9   15   17    179.974
  10    9   15   41      0.026
  10    9   15   42      0.026
  35    9   15   17    179.974
  35    9   15   41      0.026
  35    9   15   42      0.026
   9   10   14   19      0.026
   9   10   14   22    179.974
   9   10   14   40      0.026
  21   10   14   19    179.974
  21   10   14   22      0.026
  21   10   14   40    179.974
  23   10   14   19    179.974
  23   10   14   22      0.026
  23   10   14   40    179.974
   9   10   21   24    179.974
   9   10   21   50      0.026
   9   10   21   51      0.026
  14   10   21   24      0.026
  14   10   21   50    179.974
  14   10   21   51    179.974
  23   10   21   24    179.974
  23   10   21   50      0.026
  23   10   21   51      0.026
   9   10   23   54    179.974
   9   10   23   55    179.974
   9   10   23   56      0.026
  14   10   23   54      0.026
  14   10   23   55      0.026
  14   10   23   56    179.974
  21   10   23   54      0.026
  21   10   23   55      0.026
  21   10   23   56    179.974
   1   11   12    5    179.974
   1   11   12   37      0.026
   1   11   12   38      0.026
   8   11   12    5      0.026
   8   11   12   37    179.974
   8   11   12   38    179.974
  36   11   12    5    179.974
  36   11   12   37      0.026
  36   11   12   38      0.026
   8   13   18    1      0.026
   8   13   18    2    179.974
   8   13   18   26      0.026
  25   13   18    1    179.974
  25   13   18    2      0.026
  25   13   18   26    179.974
  39   13   18    1    179.974
  39   13   18    2      0.026
  39   13   18   26    179.974
   8   13   25   59      0.026
   8   13   25   60    179.974
   8   13   25   61    179.974
  18   13   25   59    179.974
  18   13   25   60      0.026
  18   13   25   61      0.026
  39   13   25   59    179.974
  39   13   25   60      0.026
  39   13   25   61      0.026
  10   14   19   16      0.026
  10   14   19   45    179.974
  10   14   19   46    179.974
  22   14   19   16    179.974
  22   14   19   45      0.026
  22   14   19   46      0.026
  40   14   19   16    179.974
  40   14   19   45      0.026
  40   14   19   46      0.026
  10   14   22   27      0.026
  10   14   22   52    179.974
  10   14   22   53    179.974
  19   14   22   27    179.974
  19   14   22   52      0.026
  19   14   22   53      0.026
  40   14   22   27    179.974
  40   14   22   52      0.026
  40   14   22   53      0.026
   9   15   17    3    179.974
   9   15   17    6      0.026
  41   15   17    3      0.026
  41   15   17    6    179.974
  42   15   17    3      0.026
  42   15   17    6    179.974
   7   16   19   14      0.026
   7   16   19   45    179.974
   7   16   19   46    179.974
  43   16   19   14    179.974
  43   16   19   45      0.026
  43   16   19   46      0.026
  44   16   19   14    179.974
  44   16   19   45      0.026
  44   16   19   46      0.026
   1   18   26   28    179.974
   1   18   26   62      0.026
   1   18   26   63      0.026
   2   18   26   28      0.026
   2   18   26   62    179.974
   2   18   26   63    179.974
  13   18   26   28    179.974
  13   18   26   62      0.026
  13   18   26   63      0.026
  10   21   24   27      0.026
  10   21   24   57    179.974
  10   21   24   58    179.974
  50   21   24   27    179.974
  50   21   24   57      0.026
  50   21   24   58      0.026
  51   21   24   27    179.974
  51   21   24   57      0.026
  51   21   24   58      0.026
  14   22   27    4    179.974
  14   22   27   24      0.026
  14   22   27   64      0.026
  52   22   27    4      0.026
  52   22   27   24    179.974
  52   22   27   64    179.974
  53   22   27    4      0.026
  53   22   27   24    179.974
  53   22   27   64    179.974
  21   24   27    4    179.974
  21   24   27   22      0.026
  21   24   27   64    179.974
  57   24   27    4      0.026
  57   24   27   22    179.974
  57   24   27   64      0.026
  58   24   27    4      0.026
  58   24   27   22    179.974
  58   24   27   64      0.026
  18   26   28   29      0.026
  18   26   28   65    179.974
  18   26   28   66    179.974
  62   26   28   29    179.974
  62   26   28   65      0.026
  62   26   28   66      0.026
  63   26   28   29    179.974
  63   26   28   65      0.026
  63   26   28   66      0.026
  26   28   29   30      0.026
  26   28   29   31    179.974
  26   28   29   67    179.974
  65   28   29   30    179.974
  65   28   29   31      0.026
  65   28   29   67      0.026
  66   28   29   30    179.974
  66   28   29   31      0.026
  66   28   29   67      0.026
  28   29   30    2      0.026
  28   29   30   68    179.974
  28   29   30   69    179.974
  31   29   30    2    179.974
  31   29   30   68      0.026
  31   29   30   69      0.026
  67   29   30    2    179.974
  67   29   30   68      0.026
  67   29   30   69      0.026
  28   29   31   71    179.974
  28   29   31   72    179.974
  28   29   31   73      0.026
  30   29   31   71      0.026
  30   29   31   72      0.026
  30   29   31   73    179.974
  67   29   31   71      0.026
  67   29   31   72      0.026
  67   29   31   73    179.974


CHIRAL ATOMS
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974
  67   29   31   73    179.974