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Prednisolone
Prednisolone ID: API-36383
CAS:50-24-8
Supplier:APIchem

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SMILES:OC1(C2(C(C3C(C(O)C2)C2(C(=CC(=O)C=C2)CC3)C)CC1)C)C(=O)CO	ChemMol.com
FORMULA: C21H28O5
MASS: 360.4440
EXACT MASS: 360.1936740
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.3241     0.0000 
   O   3    1.1940     4.4717     0.0000 
   O   4    2.8465     6.1038     2.0000     0.0000 
   O   5    7.4127     4.5201     8.6046     9.7828     0.0000 
   C   6    1.4094     2.6458     2.5080     3.6397     6.1970     0.0000 
   C   7    2.3450     3.0000     3.3259     4.0479     5.7704     1.0000 
   C   8    3.1403     2.6458     4.2203     5.0478     4.7859     1.7320 
   C   9    3.2729     1.7320     4.4485     5.6070     4.1971     2.0000 
   C  10    1.0000     3.5497     1.7321     2.6458     7.1733     0.9941 
   C  11    1.6842     1.7321     2.8754     4.3822     5.7545     1.0000 
   C  12    2.5795     3.9774     3.2680     3.4715     6.5758     1.6118 
   C  13    2.6832     1.0000     3.8753     5.3198     4.7666     1.7321 
   C  14    4.2895     2.0074     5.4737     6.6412     3.1554     3.0416 
   C  15    1.9694     4.2473     2.3890     2.5024     7.3784     1.6094 
   C  16    4.0792     3.5081     5.0861     5.6372     4.5717     2.6799 
   C  17    0.6883     2.6458     1.8757     3.4798     6.7459     1.0000 
   C  18    4.9404     3.6691     6.0102     6.6671     3.6451     3.5322 
   C  19    5.0293     3.0489     6.1792     7.1172     2.7889     3.6767 
   C  20    1.1756     4.3718     1.0000     1.7321     8.1648     1.9693 
   C  21    3.7179     1.0076     4.9102     6.3134     3.7537     2.6827 
   C  22    4.7477     1.7390     5.9391     7.3296     2.7889     3.6913 
   C  23    6.0668     3.7312     7.2309     8.2022     1.8082     4.7386 
   C  24    2.1727     5.2672     1.7321     1.0000     8.8032     2.7124 
   C  25    5.8324     2.7505     7.0241     8.3896     1.8082     4.7502 
   C  26    6.4185     3.6126     7.6093     8.7868     1.0001     5.1969 
   H  27    2.9294     3.4022     3.8454     4.3434     5.6444     1.6178 
   H  28    3.2108     3.2367     4.1892     4.7697     5.2175     1.8352 
   H  29    2.6742     1.8397     3.8404     4.9943     4.8171     1.3800 
   H  30    1.1415     2.1829     2.3082     3.9477     6.3624     1.0812 
   H  31    1.9241     1.4155     3.0569     4.7446     5.7675     1.5968 
   H  32    3.1285     4.0584     3.8778     4.0496     6.2017     1.9966 
   H  33    2.9920     4.5967     3.5039     3.3439     7.0255     2.1923 
   H  34    2.4548     0.8743     3.6144     5.2305     5.1855     1.8397 
   H  35    2.5576     4.8020     2.8208     2.4802     7.6870     2.1908 
   H  36    1.9046     4.6260     1.9998     1.8837     7.9576     1.9925 
   H  37    4.5589     4.1212     5.5045     5.8707     4.7617     3.1852 
   H  38    3.7859     3.7574     4.7095     5.1043     5.1902     2.4379 
   H  39    0.2570     3.2567     1.3611     2.8599     7.2512     1.1766 
   H  40    0.7351     2.8292     1.6746     3.5224     7.1356     1.6200 
   H  41    1.2846     2.0403     2.4399     4.0997     6.2613     1.1766 
   H  42    5.5503     4.0705     6.6277     7.2751     3.2850     4.1438 
   H  43    5.1932     4.2314     6.2021     6.6751     4.0755     3.7897 
   H  44    3.1883     1.1680     4.3819     5.7164     4.2274     2.0784 
   H  45    3.4626     0.3882     4.6354     6.1831     4.2021     2.6320 
   H  46    4.2718     1.1978     5.4578     6.9143     3.3284     3.2928 
   H  47    4.4831     1.2636     5.6592     7.1725     3.2896     3.5716 
   H  48    0.6200     3.8498     0.6224     2.5095     8.0195     2.0144 
   H  49    3.2398     0.6200     4.3199     6.0774     5.0220     2.8292 
   H  50    6.5246     4.3317     7.6698     8.5319     1.9286     5.1637 
   H  51    2.1184     4.9481     2.0295     1.5967     8.2853     2.3217 
   H  52    2.7532     5.7300     2.3451     1.0813     9.0559     3.1147 
   H  53    6.1786     2.9580     7.3607     8.8143     1.9286     5.1804 
   H  54    3.4346     6.6507     2.6201     0.6201    10.2002     4.1266 

              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    1.6117     2.5575     2.9792     0.0000 
   C  11    1.7320     2.0000     1.7321     1.8227     0.0000 
   C  12    0.9941     1.8227     2.6956     1.6095     2.5576     0.0000 
   C  13    2.0000     1.7321     1.0000     2.6956     1.0001     2.9792 
   C  14    2.6903     1.7761     1.0417     4.0197     2.6800     3.5940 
   C  15    1.6094     2.5961     3.3000     0.9940     2.5961     0.9941 
   C  16    1.7603     1.0416     1.7760     3.3656     3.0415     2.1808 
   C  17    2.0000     2.6457     2.6458     1.1742     1.0000     2.4915 
   C  18    2.7088     1.8002     2.0694     4.3177     3.6767     3.2206 
   C  19    3.0693     2.0694     1.8002     4.5907     3.5322     3.8053 
   C  20    2.5808     3.5487     3.9679     1.0000     2.6512     2.3405 
   C  21    2.6802     2.0282     1.0282     3.6714     2.0350     3.6684 
   C  22    3.5694     2.7597     1.8377     4.6843     3.0639     4.5296 
   C  23    4.1543     3.1543     2.7996     5.6671     4.5103     4.8737 
   C  24    3.0533     4.0532     4.6443     1.7321     3.5351     2.4827 
   C  25    4.5413     3.6509     2.8242     5.7443     4.1487     5.4655 
   C  26    4.7851     3.8083     3.1970     6.1739     4.7672     5.6125 
   H  27    0.6200     0.9389     1.9005     2.1134     2.3125     0.9341 
   H  28    0.8696     0.6200     1.6201     2.4647     2.3681     1.3680 
   H  29    1.2347     0.8743     0.6201     2.3611     1.2347     2.2278 
   H  30    2.0295     2.5068     2.3451     1.5645     0.6199     2.6825 
   H  31    2.3451     2.5068     2.0295     2.3102     0.6200     3.1756 
   H  32    1.1150     1.6048     2.5791     2.1908     2.8394     0.6200 
   H  33    1.6056     2.3524     3.2738     1.9925     3.1606     0.6200 
   H  34    2.3716     2.2901     1.6200     2.6968     0.8744     3.2982 
   H  35    1.9925     2.9160     3.7238     1.6057     3.1879     1.1149 
   H  36    2.1908     3.1878     3.8335     1.1149     2.9160     1.6057 
   H  37    2.2140     1.6387     2.3902     3.7725     3.6295     2.4067 
   H  38    1.4462     1.1173     2.0634     2.9775     2.9920     1.6328 
   H  39    2.0939     2.9083     3.0875     0.7680     1.5679     2.3278 
   H  40    2.6200     3.2380     3.1408     1.6203     1.4158     3.0740 
   H  41    2.0939     2.5121     2.2884     1.7136     0.5572     2.7866 
   H  42    3.3287     2.4124     2.5785     4.9375     4.2427     3.8180 
   H  43    2.8771     2.0981     2.5712     4.4786     4.0707     3.2039 
   H  44    2.0727     1.5151     0.5640     3.0711     1.5305     3.0650 
   H  45    2.8555     2.3901     1.4299     3.5809     1.8055     3.8467 
   H  46    3.2922     2.5884     1.6016     4.2773     2.5900     4.2765 
   H  47    3.6209     2.9372     1.9465     4.5467     2.8140     4.6090 
   H  48    2.9138     3.7461     3.8915     1.4157     2.2733     3.0230 
   H  49    3.3533     3.1408     2.2901     3.6369     1.8397     4.2944 
   H  50    4.4975     3.5076     3.2886     6.0579     5.0176     5.1322 
   H  51    2.5158     3.5099     4.1679     1.4156     3.2314     1.8748 
   H  52    3.2870     4.2719     4.9591     2.1829     4.0055     2.5573 
   H  53    5.0525     4.1983     3.3216     6.1713     4.4993     5.9982 
   H  54    4.4340     5.4298     6.0559     3.1408     4.9213     3.7551 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7604     0.0000 
   C  15    3.3000     4.2917     0.0000 
   C  16    2.6902     2.0693     3.1355     0.0000 
   C  17    2.0000     3.6421     2.1425     3.6421     0.0000 
   C  18    3.0693     1.8001     4.1648     1.0416     4.4288     0.0000 
   C  19    2.7088     1.0416     4.6549     1.8001     4.4289     1.0416 
   C  20    3.6003     5.0095     1.4094     4.3099     1.7596     5.2881 
   C  21    1.0349     1.0000     4.1642     2.7062     3.0349     2.7114 
   C  22    2.0646     1.0850     5.1179     3.1541     4.0634     2.7996 
   C  23    3.6103     1.8499     5.7373     2.7916     5.4453     1.8377 
   C  24    4.4276     5.6717     1.5046     4.6401     2.7187     5.6682 
   C  25    3.1492     1.8750     6.1240     3.8200     5.1484     3.1972 
   C  26    3.7858     2.1554     6.3944     3.6751     5.7550     2.8242 
   H  27    2.4176     2.7099     1.8413     1.3015     2.6173     2.3237 
   H  28    2.2883     2.3346     2.2698     0.9027     2.8249     1.9017 
   H  29    0.8743     1.6617     2.7315     1.8834     2.0699     2.4427 
   H  30    1.5968     3.2997     2.4828     3.5371     0.4682     4.2421 
   H  31    1.0812     2.8385     3.1597     3.5408     1.2648     4.0730 
   H  32    3.0651     3.3572     1.6057     1.6841     2.9547     2.7209 
   H  33    3.5980     4.1271     1.1150     2.5112     3.0057     3.5442 
   H  34    0.6200     2.3134     3.4488     3.2823     1.7733     3.6893 
   H  35    3.8335     4.6705     0.6201     3.2735     2.7621     4.3151 
   H  36    3.7238     4.8460     0.6200     3.7553     2.2673     4.7835 
   H  37    3.3101     2.5786     3.3981     0.6200     4.1701     1.1173 
   H  38    2.8477     2.5712     2.6162     0.6201     3.4345     1.6387 
   H  39    2.5559     4.1141     1.7543     3.8345     0.6200     4.7081 
   H  40    2.3716     4.0937     2.6143     4.2474     0.6200     5.0045 
   H  41    1.4956     3.2208     2.6214     3.5490     0.6200     4.2227 
   H  42    3.5692     2.0980     4.7728     1.6387     5.0260     0.6199 
   H  43    3.5631     2.4124     4.1871     1.1174     4.7377     0.6200 
   H  44    0.5844     1.1766     3.5442     2.3401     2.5185     2.5714 
   H  45    0.9046     1.6200     4.2043     3.1959     2.7751     3.3023 
   H  46    1.6029     1.1766     4.7841     3.1527     3.5842     2.9765 
   H  47    1.8532     1.4963     5.0899     3.5000     3.7950     3.2886 
   H  48    3.2727     4.9045     2.2667     4.6643     1.2748     5.5458 
   H  49    1.4158     2.6273     4.4344     4.0574     2.6009     4.2747 
   H  50    4.1535     2.4032     6.0414     2.9756     5.9245     1.9464 
   H  51    4.0537     5.1785     0.9204     4.0451     2.5400     5.0788 
   H  52    4.8467     5.9636     1.6777     4.7369     3.2556     5.7776 
   H  53    3.5131     2.4336     6.6124     4.4232     5.4905     3.8171 
   H  54    5.8345     7.0792     2.8388     5.9359     4.0493     6.9754 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5898     0.0000 
   C  21    2.0417     4.6078     0.0000 
   C  22    1.8500     5.6320     1.0312     0.0000 
   C  23    1.0850     6.6670     2.7603     2.1555     0.0000 
   C  24    6.1223     1.0000     5.3951     6.3988     7.2072     0.0000 
   C  25    2.1555     6.7029     2.1148     1.0850     1.8751     7.4467 
   C  26    1.8750     7.1649     2.7879     1.8750     1.0850     7.8095 
   H  27    2.8712     3.0243     2.9191     3.6964     3.9403     3.3444 
   H  28    2.4392     3.4077     2.6482     3.3551     3.5057     3.7700 
   H  29    2.3603     3.3481     1.4509     2.3872     3.3931     4.0383 
   H  30    4.1446     2.2253     2.6251     3.6464     5.1295     3.1750 
   H  31    3.7860     3.0220     2.0179     2.9979     4.6879     3.9644 
   H  32    3.4131     2.9595     3.5985     4.3641     4.4529     3.0725 
   H  33    4.2380     2.5199     4.2642     5.0969     5.2819     2.4087 
   H  34    3.2988     3.4988     1.4436     2.4117     4.1545     4.4033 
   H  35    4.9200     1.8211     4.6431     5.5597     5.9884     1.5535 
   H  36    5.2540     1.0042     4.6443     5.6253     6.3381     0.8849 
   H  37    2.0981     4.6698     3.2937     3.6571     2.9537     4.8878 
   H  38    2.4124     3.8718     3.0679     3.6436     3.4116     4.1144 
   H  39    4.8255     1.1414     3.5863     4.6175     5.8721     2.1134 
   H  40    4.9396     1.9015     3.3858     4.3937     5.9260     2.9013 
   H  41    4.0882     2.3787     2.5157     3.5314     5.0586     3.3295 
   H  42    1.1172     5.9078     3.0774     2.9663     1.5080     6.2772 
   H  43    1.6387     5.4115     3.2970     3.4195     2.2820     5.6860 
   H  44    2.1337     4.0231     0.6200     1.6132     3.0263     4.7879 
   H  45    2.6617     4.4543     0.6200     1.4132     3.3506     5.3116 
   H  46    2.1337     5.2006     0.6199     0.5415     2.6171     6.0047 
   H  47    2.4033     5.4501     0.9408     0.6200     2.7754     6.2780 
   H  48    5.6491     1.0832     4.3070     5.3335     6.6865     2.0319 
   H  49    3.6689     4.3603     1.6273     2.2798     4.3322     5.3056 
   H  50    1.4962     7.0536     3.3485     2.7754     0.6200     7.5325 
   H  51    5.5728     1.0812     4.9787     5.9606     6.6560     0.6200 
   H  52    6.3235     1.5968     5.7757     6.7567     7.4032     0.6200 
   H  53    2.7755     7.1071     2.5010     1.4963     2.4337     7.8909 
   H  54    7.4930     2.2901     6.8092     7.8145     8.5760     1.4158 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0850     0.0000 
   H  27    4.5847     4.6858     0.0000 
   H  28    4.2035     4.2648     0.4356     0.0000 
   H  29    3.4122     3.8170     1.5645     1.4140     0.0000 
   H  30    4.7305     5.3786     2.6457     2.7844     1.8169     0.0000 
   H  31    4.0691     4.8058     2.9129     2.9347     1.6663     0.7971 
   H  32    5.2274     5.2649     0.6794     1.0240     2.2293     3.0749 
   H  33    6.0021     6.0820     1.4180     1.8204     2.8336     3.2418 
   H  34    3.4822     4.2292     2.8694     2.8036     1.4158     1.3135 
   H  35    6.5312     6.7192     2.0490     2.4828     3.1937     3.1006 
   H  36    6.6533     6.9684     2.4598     2.8863     3.2427     2.6771 
   H  37    4.2212     3.9342     1.6591     1.3509     2.4963     4.1001 
   H  38    4.3814     4.2863     0.8655     0.6260     1.9810     3.4084 
   H  39    5.7001     6.2542     2.6746     2.9613     2.4801     1.0878 
   H  40    5.4730     6.1574     3.2372     3.4414     2.6008     0.7967 
   H  41    4.6140     5.2814     2.7048     2.8212     1.7852     0.1546 
   H  42    3.1508     2.5773     2.9339     2.5164     3.0092     4.8214 
   H  43    3.7866     3.3276     2.3883     2.0139     2.8562     4.6019 
   H  44    2.6799     3.2375     2.3552     2.1268     0.8385     2.1454 
   H  45    2.4637     3.2734     3.2024     2.9977     1.6440     2.3275 
   H  46    1.5913     2.4150     3.5019     3.2048     2.0678     3.1540 
   H  47    1.4962     2.4336     3.8466     3.5545     2.3903     3.3510 
   H  48    6.4184     7.0272     3.4764     3.7833     3.2941     1.6930 
   H  49    3.2238     4.1502     3.8189     3.7041     2.2901     2.1355 
   H  50    2.4337     1.4963     4.2107     3.7764     3.8565     5.6331 
   H  51    6.9883     7.2974     2.7576     3.1882     3.5779     2.9647 
   H  52    7.7814     8.0720     3.4751     3.9102     4.3727     3.6990 
   H  53    0.6200     1.4963     5.1365     4.7681     3.8829     5.0532 
   H  54    8.8620     9.2096     4.6641     5.0977     5.4523     4.5154 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.4560     0.0000 
   H  33    3.7756     0.8294     0.0000 
   H  34    0.5869     3.4786     3.9155     0.0000 
   H  35    3.7640     1.6106     0.8637     4.0268     0.0000 
   H  36    3.4236     2.2067     1.6106     3.7890     0.8295     0.0000 
   H  37    4.1454     1.8232     2.5979     3.9003     3.4277     4.0124 
   H  38    3.5517     1.0878     1.9060     3.3915     2.6951     3.2340 
   H  39    1.8848     2.8727     2.7530     2.3826     2.3548     1.7483 
   H  40    1.4196     3.5602     3.5581     2.0000     3.2231     2.6212 
   H  41    0.6451     3.1585     3.3553     1.1752     3.2376     2.8273 
   H  42    4.6051     3.2968     4.1108     4.1856     4.9016     5.3923 
   H  43    4.5179     2.6385     3.4250     4.1800     4.2478     4.8053 
   H  44    1.6650     3.0318     3.6676     1.1664     4.0253     4.0277 
   H  45    1.6143     3.8722     4.4611     1.0308     4.7333     4.6246 
   H  46    2.4780     4.1802     4.8666     1.8911     5.2612     5.2615 
   H  47    2.6343     4.5255     5.2033     2.0541     5.5792     5.5528 
   H  48    2.4347     3.6059     3.3578     2.9945     2.7927     2.0303 
   H  49    1.3414     4.4493     4.9127     1.0000     5.0197     4.7445 
   H  50    5.2346     4.6598     5.4863     4.7166     6.2391     6.6532 
   H  51    3.7244     2.4565     1.7914     4.1055     0.9441     0.3353 
   H  52    4.4752     3.0903     2.3308     4.8797     1.4818     1.1319 
   H  53    4.3433     5.7899     6.5498     3.7627     7.0449     7.1215 
   H  54    5.3121     4.2948     3.5307     5.7805     2.6863     2.2434 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    4.3078     3.5325     0.0000 
   H  40    4.7838     4.0532     0.8768     0.0000 
   H  41    4.1219     3.4469     1.2400     0.8768     0.0000 
   H  42    1.5715     2.2090     5.3203     5.5930     4.7943     0.0000 
   H  43    0.8296     1.5716     4.9499     5.3351     4.6000     0.7982 
   H  44    2.9537     2.6096     3.0373     2.9329     2.0566     3.0363 
   H  45    3.8021     3.4862     3.3685     3.0308     2.1966     3.6902 
   H  46    3.7068     3.5753     4.1553     3.8851     3.0325     3.2389 
   H  47    4.0485     3.9269     4.3815     4.0530     3.2212     3.5180 
   H  48    5.1237     4.3401     0.8378     1.0589     1.8213     6.1581 
   H  49    4.6754     4.2580     3.2203     2.6458     1.9817     4.6871 
   H  50    3.0108     3.5834     6.3188     6.4292     5.5715     1.4482 
   H  51    4.2754     3.5076     1.9893     2.8485     3.1168     5.6837 
   H  52    4.9095     4.1706     2.6686     3.4871     3.8529     6.3717 
   H  53    4.8364     4.9745     6.0656     5.7621     4.9262     3.7621 
   H  54    6.1140     5.3740     3.4300     4.1242     4.6687     7.5724 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.1031     0.0000 
   H  45    3.8738     0.8768     0.0000 
   H  46    3.5888     1.2399     0.8768     0.0000 
   H  47    3.9048     1.5541     1.0248     0.3518     0.0000 
   H  48    5.7810     3.7924     4.0178     4.8463     5.0422     0.0000 
   H  49    4.8271     1.7330     1.0074     1.7498     1.7325     3.7010 
   H  50    2.2429     3.5697     3.9482     3.2329     3.3954     7.1443 
   H  51    5.0784     4.3625     4.9532     5.5957     5.8858     2.1580 
   H  52    5.7286     5.1595     5.7442     6.3926     6.6818     2.6486 
   H  53    4.4061     3.1030     2.7323     1.9106     1.7091     6.7459 
   H  54    6.9332     6.2033     6.7116     7.4175     7.6869     3.1232 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.9374     0.0000 
   H  51    5.0524     6.9615     0.0000 
   H  52    5.8115     7.6853     0.7970     0.0000 
   H  53    3.3445     2.9538     7.4568     8.2530     0.0000 
   H  54    6.6502     8.8740     1.9203     1.2046     9.3062     0.0000 




ATOMIC CHARGES
   O   1   -0.3804226293
   O   2   -0.3914453956
   O   3   -0.2918750512
   O   4   -0.3874208110
   O   5   -0.2879176307
   C   6    0.0091341805
   C   7   -0.0292149049
   C   8   -0.0310725316
   C   9    0.0006912841
   C  10    0.1314781941
   C  11   -0.0178411608
   C  12   -0.0463225192
   C  13    0.0599958835
   C  14    0.0130904587
   C  15   -0.0161614611
   C  16   -0.0458407478
   C  17   -0.0561814772
   C  18   -0.0302400414
   C  19   -0.0559259069
   C  20    0.1901623631
   C  21   -0.0519850487
   C  22   -0.0701448857
   C  23   -0.0148849394
   C  24    0.1051568939
   C  25   -0.0180404758
   C  26    0.1786978944
   H  27    0.0309834524
   H  28    0.0307546758
   H  29    0.0339823175
   H  30    0.0296504100
   H  31    0.0296504100
   H  32    0.0269206574
   H  33    0.0269206574
   H  34    0.0596479771
   H  35    0.0297381322
   H  36    0.0297381322
   H  37    0.0271148094
   H  38    0.0271148094
   H  39    0.0236172891
   H  40    0.0236172891
   H  41    0.0236172891
   H  42    0.0310451981
   H  43    0.0310451981
   H  44    0.0241201806
   H  45    0.0241201806
   H  46    0.0241201806
   H  47    0.0581902618
   H  48    0.2107629792
   H  49    0.2097891262
   H  50    0.0655494300
   H  51    0.0637362932
   H  52    0.0637362932
   H  53    0.0652774283
   H  54    0.2099694084


BOND ANGLES
  10    1   48   C3   O3   HO    119.994
  13    2   49   C3   O3   HO    120.001
  24    4   54   C3   O3   HO    119.996
   7    6   10   C3   C3   C3    107.850
   7    6   11   C3   C3   C3    120.001
   7    6   17   C3   C3   C3    179.974
  10    6   11   C3   C3   C3    132.149
  10    6   17   C3   C3   C3     72.150
  11    6   17   C3   C3   C3     59.999
   6    7    8   C3   C3   C3    120.001
   6    7   12   C3   C3   C3    107.855
   6    7   27   C3   C3   HC    173.926
   8    7   12   C3   C3   C3    132.144
   8    7   27   C3   C3   HC     66.073
  12    7   27   C3   C3   HC     66.071
   7    8    9   C3   C3   C3    120.001
   7    8   16   C3   C3   C3    119.121
   7    8   28   C3   C3   HC     59.563
   9    8   16   C3   C3   C3    120.878
   9    8   28   C3   C3   HC    179.565
  16    8   28   C3   C3   HC     59.557
   8    9   13   C3   C3   C3    119.998
   8    9   14   C3   C3   C3    120.883
   8    9   29   C3   C3   HC     59.995
  13    9   14   C3   C3   C3    119.119
  13    9   29   C3   C3   HC     60.003
  14    9   29   C3   C3   HC    179.122
   1   10    6   O3   C3   C3     89.948
   1   10   15   O3   C3   C3    161.951
   1   10   20   O3   C3   C2     72.000
   6   10   15   C3   C3   C3    108.101
   6   10   20   C3   C3   C2    161.947
  15   10   20   C3   C3   C2     89.952
   6   11   13   C3   C3   C3    120.001
   6   11   30   C3   C3   HC     80.000
   6   11   31   C3   C3   HC    160.009
  13   11   30   C3   C3   HC    159.999
  13   11   31   C3   C3   HC     79.990
  30   11   31   HC   C3   HC     80.009
   7   12   15   C3   C3   C3    108.092
   7   12   32   C3   C3   HC     83.974
   7   12   33   C3   C3   HC    167.941
  15   12   32   C3   C3   HC    167.934
  15   12   33   C3   C3   HC     83.967
  32   12   33   HC   C3   HC     83.967
   2   13    9   O3   C3   C3    120.001
   2   13   11   O3   C3   C3    120.001
   2   13   34   O3   C3   HC     59.999
   9   13   11   C3   C3   C3    119.998
   9   13   34   C3   C3   HC    179.974
  11   13   34   C3   C3   HC     60.002
   9   14   19   C3   C3   C2    119.559
   9   14   21   C3   C3   C3     60.440
   9   14   22   C3   C3   C2    119.554
  19   14   21   C2   C3   C3    179.974
  19   14   22   C2   C3   C2    120.887
  21   14   22   C3   C3   C2     59.114
  10   15   12   C3   C3   C3    108.101
  10   15   35   C3   C3   HC    167.938
  10   15   36   C3   C3   HC     83.971
  12   15   35   C3   C3   HC     83.961
  12   15   36   C3   C3   HC    167.927
  35   15   36   HC   C3   HC     83.966
   8   16   18   C3   C3   C3    119.565
   8   16   37   C3   C3   HC    160.285
   8   16   38   C3   C3   HC     80.145
  18   16   37   C3   C3   HC     80.150
  18   16   38   C3   C3   HC    160.291
  37   16   38   HC   C3   HC     80.140
   6   17   39   C3   C3   HC     90.000
   6   17   40   C3   C3   HC    179.974
   6   17   41   C3   C3   HC     90.000
  39   17   40   HC   C3   HC     90.000
  39   17   41   HC   C3   HC    179.974
  40   17   41   HC   C3   HC     90.000
  16   18   19   C3   C3   C2    119.556
  16   18   42   C3   C3   HC    160.301
  16   18   43   C3   C3   HC     80.155
  19   18   42   C2   C3   HC     80.142
  19   18   43   C2   C3   HC    160.288
  42   18   43   HC   C3   HC     80.146
  14   19   18   C3   C2   C3    119.559
  14   19   23   C3   C2   C2    120.881
  18   19   23   C3   C2   C2    119.560
   3   20   10   O2   C2   C3    120.002
   3   20   24   O2   C2   C3    119.997
  10   20   24   C3   C2   C3    120.000
  14   21   44   C3   C3   HC     89.998
  14   21   45   C3   C3   HC    179.974
  14   21   46   C3   C3   HC     90.002
  44   21   45   HC   C3   HC     90.000
  44   21   46   HC   C3   HC    179.974
  45   21   46   HC   C3   HC     90.000
  14   22   25   C3   C2   C2    119.559
  14   22   47   C3   C2   HC    120.227
  25   22   47   C2   C2   HC    120.214
  19   23   26   C2   C2   C2    119.558
  19   23   50   C2   C2   HC    120.219
  26   23   50   C2   C2   HC    120.223
   4   24   20   O3   C3   C2    120.000
   4   24   51   O3   C3   HC    160.003
   4   24   52   O3   C3   HC     80.007
  20   24   51   C2   C3   HC     79.997
  20   24   52   C2   C3   HC    159.992
  51   24   52   HC   C3   HC     79.995
  22   25   26   C2   C2   C2    119.552
  22   25   53   C2   C2   HC    120.222
  26   25   53   C2   C2   HC    120.226
   5   26   23   O2   C2   C2    120.219
   5   26   25   O2   C2   C2    120.218
  23   26   25   C2   C2   C2    119.563


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


CHIRAL ATOMS
  53   25   26   23    179.974
  53   25   26   23    179.974
  53   25   26   23    179.974
  53   25   26   23    179.974
  53   25   26   23    179.974
  53   25   26   23    179.974
  53   25   26   23    179.974