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2-[1-(Acetyloxy)-4-methyl-3-penten-1-yl]-1,4,5,8-naphthalenetetrol 1,4,5,8-tetraacetate
2-[1-(Acetyloxy)-4-methyl-3-penten-1-yl]-1,4,5,8-naphthalenetetrol 1,4,5,8-tetraacetate ID: API-28914
CAS:103946-64-1
Supplier:APIchem

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SMILES:O(C(c1c(OC(=O)C)c2c(c(OC(=O)C)c1)c(OC(=O)C)ccc2OC(=O)C)CC=C(C)C)C(=O)C	ChemMol.com
FORMULA: C26H28O10
MASS: 500.4945
EXACT MASS: 500.1682471
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    3.6056     4.0000     0.0000 
   O   4    5.1606     2.4017     4.4981     0.0000 
   O   5    5.0315     4.3971     1.7487     3.8965     0.0000 
   O   6    1.7320     3.4641     5.2915     5.8612     6.5915     0.0000 
   O   7    4.7154     1.7321     5.2828     1.6860     5.1651     4.9187 
   O   8    2.6459     4.3589     1.7320     5.6148     3.4806     4.3589 
   O   9    6.3351     3.9500     4.6135     1.7319     3.3873     7.3123 
   O  10    6.5935     5.3435     3.4808     4.0126     1.7321     8.0415 
   C  11    1.0001     1.9999     3.4642     4.2044     4.6176     2.0000 
   C  12    1.7321     1.7320     2.6458     3.5126     3.6413     3.0000 
   C  13    3.4642     1.7320     2.6459     2.0113     2.6838     4.5826 
   C  14    2.6458     0.9999     3.0001     2.5267     3.5022     3.6055 
   C  15    3.6056     2.6457     1.7322     2.7679     1.7702     5.0000 
   C  16    1.7320     1.7320     4.3589     4.1305     5.3283     1.7321 
   C  17    2.0000     2.6456     1.7321     3.9943     3.0315     3.6055 
   C  18    3.0000     2.9999     1.0001     3.6900     2.0316     4.5825 
   C  19    4.3908     2.0073     3.5081     1.0001     3.0692     5.3125 
   C  20    4.6204     3.5080     2.0074     2.9125     1.0000     6.0415 
   C  21    1.9999     2.6458     5.1962     5.0398     6.2812     1.0000 
   C  22    5.2642     3.0489     3.6692     1.3156     2.7152     6.3061 
   C  23    5.3623     3.6691     3.0490     2.3447     1.7702     6.6283 
   C  24    2.9999     3.0000     6.0828     5.2710     7.0372     1.7320 
   C  25    1.0000     3.6055     4.5826     5.9136     6.0315     0.9999 
   C  26    3.8206     1.0001     4.9516     2.3433     5.1693     3.9205 
   C  27    3.6054     4.0000     6.9282     6.2547     7.9740     2.0000 
   C  28    3.6055     2.6457     6.2450     4.6721     6.9662     2.6458 
   C  29    3.4642     4.5826     1.0000     5.4025     2.6555     5.1962 
   C  30    1.7320     4.5825     5.0000     6.8501     6.5858     1.7320 
   C  31    6.0875     3.3991     4.9720     0.9998     4.0261     6.8539 
   C  32    6.0315     5.2400     2.6648     4.3579     1.0000     7.5849 
   C  33    3.9439     1.7321     5.7137     3.2959     6.0951     3.5940 
   C  34    4.3590     5.5678     1.7320     6.2292     2.9971     6.0828 
   C  35    6.8855     4.0363     5.9705     1.7319     4.9972     7.4903 
   C  36    6.5838     6.1225     3.0215     5.3563     1.7320     8.2145 
   H  37    0.8744     2.3715     2.9436     4.3661     4.2360     2.3715 
   H  38    2.3451     1.6279     4.8282     3.9899     5.6569     2.0295 
   H  39    2.0296     1.1266     4.0507     3.5164     4.8638     2.3452 
   H  40    1.7734     3.1407     1.8396     4.6120     3.3808     3.4849 
   H  41    1.7731     3.1408     5.2330     5.5422     6.4571     0.3800 
   H  42    5.8094     3.4079     4.2751     1.2663     3.2147     6.7673 
   H  43    5.9511     4.2751     3.4079     2.7617     1.8859     7.2429 
   H  44    3.1878     4.0478     6.6400     6.3863     7.7924     1.4956 
   H  45    4.0750     3.2567     6.8485     5.2082     7.5863     2.9084 
   H  46    4.0600     2.6008     6.4222     4.3751     6.9941     3.2380 
   H  47    3.1879     2.0403     5.6451     4.1594     6.3463     2.5121 
   H  48    4.0600     4.6200     7.4716     6.8670     8.5620     2.3716 
   H  49    4.0750     4.0478     7.2581     6.1829     8.1987     2.5559 
   H  50    1.5200     4.5067     4.4738     6.6742     6.1046     2.1114 
   H  51    2.2900     5.1926     5.3371     7.4391     6.9794     2.2899 
   H  52    2.1114     4.7390     5.5456     7.0762     7.0885     1.5200 
   H  53    3.3469     1.5201     5.3637     3.5064     5.9081     2.9894 
   H  54    4.1415     2.2901     6.2201     3.8984     6.6798     3.5213 
   H  55    4.5471     2.1115     6.1068     3.1938     6.3374     4.2030 
   H  56    4.6404     5.5055     1.5200     5.9284     2.4749     6.3723 
   H  57    4.9340     6.1809     2.2900     6.7653     3.3442     6.6486 
   H  58    4.1518     5.6972     2.1114     6.5750     3.5509     5.8449 
   H  59    6.5545     3.6271     5.9711     1.5200     5.1656     7.0461 
   H  60    7.4049     4.4982     6.5897     2.2899     5.6043     7.9227 
   H  61    7.2545     4.4941     6.0338     2.1113     4.9019     7.9581 
   H  62    7.0874     6.4163     3.5716     5.4225     2.1115     8.6866 
   H  63    6.9766     6.6864     3.3752     5.9757     2.2901     8.6401 
   H  64    6.1019     5.8797     2.5044     5.3616     1.5201     7.7633 

              O   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.9585     0.0000 
   O   9    3.4010     6.1006     0.0000 
   O  10    5.5987     5.2127     2.7764     0.0000 
   C  11    3.7179     3.0001     5.4732     6.0415     0.0000 
   C  12    3.4115     2.6458     4.6043     5.0416     1.0000     0.0000 
   C  13    2.6536     3.6056     2.8751     3.6553     2.6458     1.7321 
   C  14    2.4953     3.4642     3.7447     4.6308     1.7320     1.0000 
   C  15    3.6426     3.0001     3.1123     3.0417     3.0000     2.0000 
   C  16    3.2552     4.0000     5.6156     6.6037     0.9999     1.7320 
   C  17    4.2267     1.7321     4.7560     4.6161     1.7320     1.0000 
   C  18    4.3220     2.0000     4.1065     3.6367     2.6457     1.7320 
   C  19    2.1233     4.6264     2.0000     3.5360     3.4922     2.6799 
   C  20    4.1705     3.6230     2.6342     2.0000     4.0415     3.0416 
   C  21    3.9726     4.5826     6.5797     7.5956     1.7320     2.6457 
   C  22    2.9180     5.0693     1.0841     2.7012     4.4241     3.5322 
   C  23    3.8731     4.6402     1.6293     1.7366     4.6536     3.6767 
   C  24    3.9440     5.5678     6.9190     8.2342     2.6457     3.4640 
   C  25    5.2364     3.4642     7.2034     7.5867     1.7321     2.6458 
   C  26    1.0000     5.3576     4.0587     5.8986     2.8398     2.7224 
   C  27    4.8723     6.2450     7.9138     9.2133     3.4640     4.3588 
   C  28    3.1848     6.0000     6.3792     7.9892     2.9999     3.6054 
   C  29    6.0265     1.0000     5.6090     4.3692     3.6056     3.0001 
   C  30    6.2315     3.6056     8.0663     8.2177     2.6458     3.4641 
   C  31    2.5241     6.2794     1.0000     3.7018     5.1532     4.3985 
   C  32    5.8013     4.3746     3.4436     1.0000     5.6040     4.6198 
   C  33    1.7321     5.8826     5.0248     6.8905     3.0610     3.2552 
   C  34    6.9675     1.7320     6.2355     4.5804     4.5827     4.0001 
   C  35    2.7758     7.2493     1.7320     4.5057     5.9192     5.2443 
   C  36    6.7779     4.5962     4.4038     1.7320     6.2764     5.3245 
   H  37    4.1022     2.3801     5.4755     5.7530     0.6200     0.8743 
   H  38    2.8959     4.5876     5.5772     6.8197     1.5967     2.1829 
   H  39    2.7359     3.9400     4.9968     6.0626     1.0812     1.4155 
   H  40    4.7796     1.2347     5.3566     5.0394     1.8398     1.4158 
   H  41    4.5564     4.4187     7.0261     7.8600     1.8396     2.8292 
   H  42    2.9523     5.6893     0.5457     2.9009     4.9366     4.0814 
   H  43    4.3690     5.0700     1.6320     1.2532     5.2633     4.2806 
   H  44    5.1130     5.8323     7.9964     9.1144     3.1995     4.1517 
   H  45    3.6573     6.5443     6.9283     8.5992     3.5505     4.2047 
   H  46    2.7915     6.3328     6.1032     7.8974     3.3532     3.8241 
   H  47    2.7711     5.4719     5.8445     7.3810     2.4824     3.0147 
   H  48    5.4606     6.7056     8.5312     9.8224     4.0130     4.9339 
   H  49    4.7017     6.6899     7.8793     9.3523     3.8121     4.6403 
   H  50    6.2060     3.0148     7.7895     7.7671     2.5121     3.1995 
   H  51    6.8491     3.8242     8.6162     8.6439     3.2380     4.0130 
   H  52    6.3180     4.2048     8.3800     8.6891     2.9083     3.8121 
   H  53    2.1115     5.3928     5.2036     6.8458     2.4975     2.8087 
   H  54    2.2901     6.2664     5.6298     7.5066     3.3441     3.6844 
   H  55    1.5201     6.3950     4.9182     6.9902     3.6428     3.7513 
   H  56    6.7979     2.1114     5.7933     3.9969     4.7391     4.0479 
   H  57    7.5584     2.2900     6.6697     4.8121     5.1927     4.6200 
   H  58    7.1868     1.5200     6.7059     5.1725     4.5068     4.0479 
   H  59    2.2285     7.1344     2.1115     4.8672     5.5700     4.9714 
   H  60    3.0881     7.8544     2.2900     5.0394     6.4264     5.7934 
   H  61    3.3485     7.4145     1.5200     4.2049     6.3100     5.5731 
   H  62    6.9278     5.1865     4.2930     1.5200     6.7239     5.7521 
   H  63    7.3866     4.8336     5.0069     2.2900     6.7343     5.8052 
   H  64    6.6824     4.0151     4.5963     2.1115     5.8605     4.9380 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    3.0000     1.9999     3.6055     0.0000 
   C  17    2.0000     1.7320     1.7321     2.6456     0.0000 
   C  18    1.7321     2.0000     1.0001     3.4640     1.0000     0.0000 
   C  19    1.0416     1.7603     1.7760     3.6230     3.0415     2.6902 
   C  20    1.7761     2.6903     1.0416     4.6263     2.6799     1.7603 
   C  21    4.0000     3.0000     4.5826     1.0001     3.4640     4.3588 
   C  22    1.8001     2.7088     2.0693     4.6402     3.6767     3.0694 
   C  23    2.0694     3.0694     1.8001     5.0693     3.5322     2.7088 
   C  24    4.5826     3.6055     5.2915     1.7321     4.3588     5.1961 
   C  25    4.3590     3.4641     4.5826     2.0000     3.0000     4.0000 
   C  26    2.4953     1.9696     3.4794     2.2771     3.6457     3.9545 
   C  27    5.5678     4.5825     6.2450     2.6458     5.1961     6.0827 
   C  28    4.3588     3.4640     5.1961     2.0000     4.5825     5.2914 
   C  29    3.4642     3.6056     2.6459     4.5826     2.0001     1.7321 
   C  30    5.1962     4.3589     5.2915     3.0000     3.6055     4.5826 
   C  31    2.7633     3.4417     3.3056     5.1248     4.7579     4.2929 
   C  32    3.5080     4.4010     2.6864     6.2844     4.0315     3.0316 
   C  33    3.4114     2.7224     4.3646     2.2267     4.2435     4.7153 
   C  34    4.3590     4.5827     3.4642     5.5678     3.0001     2.6458 
   C  35    3.6872     4.2580     4.2935     5.7618     5.6869     5.2732 
   C  36    4.3993     5.2342     3.5021     7.0342     4.6110     3.6358 
   H  37    2.6009     1.8396     2.7431     1.6199     1.2346     2.2145 
   H  38    3.1671     2.1943     3.8982     0.6201     3.1512     3.8917 
   H  39    2.4267     1.4331     3.1102     0.6200     2.4059     3.1021 
   H  40    2.6201     2.2901     2.2901     2.8292     0.6200     1.4157 
   H  41    4.3433     3.3532     4.8212     1.4158     3.5191     4.4725 
   H  42    2.3593     3.2062     2.6892     5.0700     4.2806     3.6893 
   H  43    2.6893     3.6893     2.3593     5.6892     4.0814     3.2062 
   H  44    5.5055     4.5067     6.1022     2.5121     4.9155     5.8448 
   H  45    4.9753     4.0840     5.8161     2.5559     5.1724     5.9014 
   H  46    4.3317     3.5190     5.2329     2.3716     4.8211     5.4427 
   H  47    3.7436     2.8440     4.5761     1.4956     4.0018     4.6841 
   H  48    6.1809     5.1926     6.8428     3.2380     5.7414     6.6485 
   H  49    5.6972     4.7390     6.4446     2.9084     5.5322     6.3723 
   H  50    4.9156     4.1517     4.9081     3.0634     3.1879     4.1338 
   H  51    5.7415     4.9339     5.7745     3.6199     4.0601     5.0104 
   H  52    5.5323     4.6402     5.7167     3.0634     4.0750     5.0675 
   H  53    3.2521     2.4341     4.1461     1.6197     3.8083     4.3765 
   H  54    3.9997     3.2566     4.9354     2.4129     4.6836     5.2276 
   H  55    3.6700     3.1091     4.6559     2.8393     4.7202     5.1072 
   H  56    4.1518     4.5068     3.1996     5.6972     3.0635     2.5122 
   H  57    4.9340     5.1927     4.0131     6.1809     3.6200     3.2380 
   H  58    4.6404     4.7391     3.8122     5.5055     3.0635     2.9084 
   H  59    3.5312     3.9724     4.2537     5.3293     5.5081     5.1990 
   H  60    4.2773     4.7991     4.9084     6.2049     6.2738     5.8844 
   H  61    3.9359     4.6097     4.4208     6.2261     5.9255     5.4179 
   H  62    4.6843     5.5738     3.8522     7.4373     5.0974     4.1061 
   H  63    4.9728     5.7775     4.0497     7.5285     5.0370     4.0892 
   H  64    4.1875     4.9494     3.2342     6.6648     4.1604     3.2167 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0693     0.0000 
   C  21    4.5978     5.6113     0.0000 
   C  22    1.0416     1.8002     5.6239     0.0000 
   C  23    1.8002     1.0416     6.0694     1.0417     0.0000 
   C  24    5.0071     6.2893     1.0000     6.0487     6.6241     0.0000 
   C  25    5.2242     5.6064     1.7320     6.1489     6.3161     2.6456 
   C  26    2.3748     4.2198     2.9729     3.3544     4.1685     2.9931 
   C  27    6.0070     7.2552     1.7320     7.0487     7.6169     1.0000 
   C  28    4.5812     6.1271     1.7321     5.6078     6.3072     1.0001 
   C  29    4.4034     3.0072     5.2915     4.6477     4.0488     6.2450 
   C  30    6.1135     6.2805     2.6456     6.9962     7.0703     3.4640 
   C  31    1.7320     3.1323     6.0394     1.3327     2.2815     6.2596 
   C  32    3.6784     1.7320     7.2496     3.0659     2.0245     7.9778 
   C  33    3.3736     5.1689     2.5946     4.3526     5.1639     2.3066 
   C  34    5.2402     3.6020     6.2450     5.3519     4.6208     7.2111 
   C  35    2.6457     4.1246     6.6131     2.3285     3.2346     6.7003 
   C  36    4.6550     2.6457     7.9702     4.0659     3.0244     8.7529 
   H  37    3.5528     3.7677     2.2900     4.4004     4.4894     3.2379 
   H  38    3.6269     4.8830     1.0813     4.6663     5.2111     1.4155 
   H  39    3.0063     4.1073     1.5968     4.0282     4.4910     2.1829 
   H  40    3.6615     3.1709     3.5192     4.2811     4.0793     4.4727 
   H  41    5.0295     5.8617     0.6200     6.0364     6.4032     1.4158 
   H  42    1.4559     2.3593     6.0347     0.6199     1.4558     6.3837 
   H  43    2.3593     1.4559     6.6893     1.4558     0.6199     7.2396 
   H  44    6.0435     7.1313     1.5200     7.0804     7.5728     1.1766 
   H  45    5.1693     6.7452     2.1115     6.1883     6.9100     1.1767 
   H  46    4.4114     6.1072     2.2901     5.4098     6.1843     1.6200 
   H  47    4.0028     5.5095     1.5201     5.0368     5.7082     1.1767 
   H  48    6.6270     7.8584     2.2900     7.6686     8.2333     1.6199 
   H  49    6.0344     7.4291     2.1115     7.0713     7.7108     1.1766 
   H  50    5.8786     5.8656     2.9083     6.7094     6.7037     3.8121 
   H  51    6.6806     6.7392     3.2378     7.5404     7.5666     4.0129 
   H  52    6.4001     6.7270     2.5120     7.3244     7.4704     3.1994 
   H  53    3.4051     5.0281     1.9932     4.4283     5.1478     1.8326 
   H  54    3.9932     5.7661     2.5358     4.9719     5.7819     2.0171 
   H  55    3.4550     5.3780     3.2030     4.3647     5.2537     2.8374 
   H  56    4.9586     3.1784     6.4446     4.9647     4.1660     7.3846 
   H  57    5.7850     4.0515     6.8428     5.8320     5.0427     7.8143 
   H  58    5.5767     4.0761     6.1022     5.7799     5.1103     7.0878 
   H  59    2.5121     4.2367     6.1410     2.4506     3.4445     6.1715 
   H  60    3.2379     4.7414     7.0169     2.9474     3.8375     7.0313 
   H  61    2.9083     4.1041     7.1079     2.3680     3.1351     7.2436 
   H  62    4.8122     2.9083     8.3927     4.1096     3.0805     9.1400 
   H  63    5.2649     3.2380     8.4457     4.6859     3.6444     9.2552 
   H  64    4.5772     2.5121     7.5751     4.1163     3.0942     8.3938 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.2720     0.0000 
   C  27    2.9999     3.9511     0.0000 
   C  28    3.4640     2.3294     1.7321     0.0000 
   C  29    4.3590     5.5723     7.0000     6.5574     0.0000 
   C  30    1.0000     5.2708     3.6054     4.3588     4.5826     0.0000 
   C  31    6.8751     3.3025     7.2382     5.6285     5.9348     7.7954 
   C  32    7.0315     5.9342     8.9279     7.8531     3.4749     7.5773 
   C  33    4.1627     1.0000     3.1771     1.4612     6.2315     5.1490 
   C  34    5.1963     6.5521     7.9373     7.5498     1.0000     5.2916 
   C  35    7.6121     3.7091     7.6438     5.9599     6.9296     8.5625 
   C  36    7.5756     6.8651     9.6775     8.6982     3.6171     8.0214 
   H  37    1.8397     3.2945     4.0130     3.6199     3.0075     2.6009 
   H  38    2.5068     1.8960     2.4059     1.4331     5.1246     3.4977 
   H  39    2.5069     1.7997     3.1512     2.1943     4.3998     3.4977 
   H  40    2.7432     4.1359     5.2330     4.8212     1.7732     3.2070 
   H  41    1.2346     3.5570     1.8397     2.2901     5.2100     2.0698 
   H  42    6.6680     3.5520     7.3800     5.8628     5.2588     7.5392 
   H  43    6.9133     4.7340     8.2335     6.9064     4.3962     7.6489 
   H  44    2.4824     4.1493     0.6200     2.1115     6.6344     3.0147 
   H  45    3.8121     2.8697     1.5201     0.6201     7.1346     4.6403 
   H  46    4.0130     2.0592     2.2901     0.6200     6.8179     4.9339 
   H  47    3.1995     1.8401     2.1115     0.6200     5.9890     4.1517 
   H  48    3.3532     4.5541     0.6200     2.2901     7.4970     3.8241 
   H  49    3.5505     3.8438     0.6201     1.5201     7.3996     4.2047 
   H  50    1.1766     5.2811     4.0750     4.6403     4.0019     0.6201 
   H  51    1.6199     5.8903     4.0600     4.9339     4.8213     0.6200 
   H  52    1.1766     5.3332     3.1878     4.1517     5.1724     0.6200 
   H  53    3.5427     1.1767     2.7762     1.1808     5.8080     4.5293 
   H  54    4.2143     1.6200     2.7707     1.0484     6.6828     5.1701 
   H  55    4.7826     1.1765     3.6398     1.9091     6.6857     5.7688 
   H  56    5.5324     6.4666     8.1613     7.6458     1.1766     5.7167 
   H  57    5.7415     7.1623     8.5254     8.1659     1.6199     5.7745 
   H  58    4.9157     6.6942     7.7565     7.5040     1.1766     4.9081 
   H  59    7.2299     3.1954     7.0992     5.3993     6.8985     8.1979 
   H  60    8.0974     4.0656     7.9483     6.2375     7.5470     9.0609 
   H  61    8.0240     4.2512     8.1992     6.5314     7.0155     8.9551 
   H  62    8.0842     7.0995    10.0828     9.0288     4.2162     8.5659 
   H  63    7.9576     7.4513    10.1641     9.2378     3.8358     8.3453 
   H  64    7.0848     6.6803     9.2961     8.4005     3.0264     7.4887 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    4.2609     0.0000 
   C  33    4.2184     6.8942     0.0000 
   C  34    6.6719     3.6036     7.2279     0.0000 
   C  35    1.0000     5.1591     4.5029     7.6719     0.0000 
   C  36    5.2491     1.0000     7.8078     3.4633     6.1298     0.0000 
   H  37    5.2670     5.2339     3.6206     3.9756     6.0976     5.8431 
   H  38    4.9893     6.5828     1.6577     6.1178     5.5369     7.3818 
   H  39    4.5087     5.7965     1.9905     5.3984     5.1629     6.5868 
   H  40    5.3771     4.3704     4.6484     2.7431     6.3069     4.8452 
   H  41    6.5383     7.4434     3.2142     6.1257     7.1532     8.1080 
   H  42    0.8324     3.4291     4.5300     5.9431     1.7825     4.4189 
   H  43    2.4851     1.8116     5.7329     4.8643     3.3521     2.7782 
   H  44    7.3819     8.7653     3.4819     7.5460     7.8582     9.4708 
   H  45    6.1452     8.4721     1.9295     8.1226     6.4161     9.3182 
   H  46    5.2948     7.8392     1.0794     7.8169     5.5421     8.7219 
   H  47    5.1349     7.2344     1.1473     6.9853     5.5358     8.0782 
   H  48    7.8476     9.5221     3.7493     8.4157     8.2355    10.2579 
   H  49    7.1457     9.1300     2.9720     8.3564     7.4749     9.9189 
   H  50    7.5896     7.0872     5.2765     4.6842     8.4016     7.4892 
   H  51    8.3751     7.9601     5.7629     5.4429     9.1570     8.3461 
   H  52    8.0438     8.0852     5.0944     5.9015     8.7643     8.5653 
   H  53    4.4761     6.7600     0.6200     6.8079     4.8718     7.6368 
   H  54    4.8032     7.4947     0.6200     7.6825     5.0321     8.3990 
   H  55    4.0404     7.0805     0.6199     7.6751     4.1937     8.0233 
   H  56    6.2954     3.0103     7.2060     0.6200     7.2931     2.8433 
   H  57    7.1609     3.8151     7.8461     0.6199     8.1597     3.5105 
   H  58    7.0827     4.2046     7.3026     0.6200     8.0804     4.0832 
   H  59    1.1766     5.4363     3.9384     7.6951     0.6200     6.4255 
   H  60    1.6200     5.7328     4.7769     8.2918     0.6200     6.6927 
   H  61    1.1766     4.9444     5.0803     7.6987     0.6200     5.8848 
   H  62    5.2001     1.1766     8.0650     4.0833     6.0239     0.6200 
   H  63    5.8639     1.6200     8.3842     3.5192     6.7361     0.6200 
   H  64    5.3699     1.1766     7.5928     2.8433     6.2954     0.6199 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2128     0.0000 
   H  39    1.6309     0.7971     0.0000 
   H  40    1.2348     3.3947     2.7170     0.0000 
   H  41    2.2900     1.6621     2.0355     3.4641     0.0000 
   H  42    4.9545     5.0356     4.4511     4.8890     6.4805     0.0000 
   H  43    5.0807     5.8276     5.1105     4.6048     7.0209     1.6657 
   H  44    3.6980     2.4199     3.0828     4.8869     1.4245     7.4553 
   H  45    4.1684     2.0228     2.8003     5.3851     2.5890     6.4201 
   H  46    3.9664     1.7576     2.4187     5.1242     2.8736     5.6056 
   H  47    3.0985     0.8858     1.5992     4.2731     2.1343     5.3195 
   H  48    4.5379     3.0231     3.7599     5.7415     2.2901     7.9982 
   H  49    4.3934     2.5475     3.3355     5.6265     2.3471     7.3565 
   H  50    2.3258     3.6212     3.4820     2.7290     2.3963     7.2741 
   H  51    3.1408     4.1142     4.1143     3.6056     2.6456     8.0944 
   H  52    2.9814     3.4820     3.6212     3.7270     1.8960     7.8446 
   H  53    3.0794     1.0388     1.4565     4.1648     2.6105     4.6844 
   H  54    3.9384     1.7964     2.3269     5.0401     3.1457     5.1407 
   H  55    4.1837     2.2772     2.5634     5.1612     3.8230     4.4574 
   H  56    4.1549     6.2147     5.4630     2.9282     6.3814     5.5373 
   H  57    4.5826     6.7344     6.0177     3.3532     6.7055     6.4092 
   H  58    3.8879     6.0828     5.4047     2.6913     5.9241     6.3835 
   H  59    5.8015     5.0602     4.7464     6.1240     6.6990     2.0072 
   H  60    6.6361     5.9359     5.6197     6.8932     7.5757     2.3920 
   H  61    6.4400     6.0397     5.6170     6.5435     7.6308     1.7590 
   H  62    6.3207     7.7504     6.9612     5.3721     8.5624     4.3845 
   H  63    6.2715     7.9003     7.1034     5.2148     8.5529     5.0346 
   H  64    5.3948     7.0487     6.2516     4.3431     7.6769     4.5386 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    8.1926     0.0000 
   H  45    7.5055     2.0380     0.0000 
   H  46    6.7662     2.7145     0.8768     0.0000 
   H  47    6.3114     2.3521     1.2400     0.8768     0.0000 
   H  48    8.8504     0.8768     1.9721     2.8059     2.7145     0.0000 
   H  49    8.3206     1.2400     1.1121     1.9721     2.0380     0.8768 
   H  50    7.2656     3.5086     4.9833     5.1842     4.3589     4.3469 
   H  51    8.1334     3.4506     5.1842     5.5187     4.7519     4.2099 
   H  52    8.0617     2.5760     4.3589     4.7519     4.0302     3.3348 
   H  53    5.7412     3.0024     1.7651     1.0869     0.6648     3.3776 
   H  54    6.3525     3.1574     1.3892     0.5124     1.0185     3.3042 
   H  55    5.7915     4.0000     2.2580     1.3847     1.7202     4.1803 
   H  56    4.3590     7.8059     8.2352     7.8675     7.0617     8.6658 
   H  57    5.2299     8.1215     8.7364     8.4363     7.6034     8.9940 
   H  58    5.3935     7.3294     8.0562     7.8154     6.9634     8.2050 
   H  59    3.6603     7.3380     5.8376     4.9615     4.9995     7.6834 
   H  60    3.9215     8.2010     6.6543     5.7776     5.8567     8.5261 
   H  61    3.1376     8.3920     7.0016     6.1303     6.0880     8.7966 
   H  62    2.7188     9.9036     9.6479     9.0151     8.4099    10.6726 
   H  63    3.3873     9.9337     9.8574     9.2813     8.6182    10.7357 
   H  64    2.9689     9.0599     9.0193     8.4642     7.7820     9.8650 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    4.6552     0.0000 
   H  51    4.6722     0.8768     0.0000 
   H  52    3.8024     1.2400     0.8768     0.0000 
   H  53    2.6775     4.6594     5.1435     4.4819     0.0000 
   H  54    2.4805     5.3680     5.7701     5.0411     0.8767     0.0000 
   H  55    3.3563     5.8942     6.3824     5.7084     1.2400     0.8768 
   H  56    8.5470     5.1222     5.9136     6.3160     6.8279     7.6941 
   H  57    8.9542     5.1594     5.8808     6.3904     7.4277     8.3023 
   H  58    8.2083     4.2912     5.0048     5.5256     6.8443     7.7209 
   H  59    6.9079     8.0745     8.8017     8.3656     4.3390     4.4499 
   H  60    7.7370     8.9243     9.6620     9.2372     5.1993     5.2652 
   H  61    8.0497     8.7605     9.5394     9.1875     5.4232     5.6224 
   H  62   10.2964     8.0454     8.9079     9.0989     7.9364     8.6675 
   H  63   10.4263     7.7928     8.6352     8.9066     8.1947     8.9699 
   H  64    9.5668     6.9440     7.7933     8.0443     7.3774     8.1689 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    7.6159     0.0000 
   H  57    8.2897     0.8767     0.0000 
   H  58    7.7834     1.2400     0.8767     0.0000 
   H  59    3.6006     7.3581     8.2112     8.0657     0.0000 
   H  60    4.4016     7.9120     8.7791     8.6993     0.8768     0.0000 
   H  61    4.7936     7.2806     8.1551     8.1425     1.2400     0.8768 
   H  62    8.2384     3.4634     4.1224     4.7033     6.3718     6.5593 
   H  63    8.6143     2.9127     3.4562     4.1297     7.0404     7.2933 
   H  64    7.8514     2.2234     2.9022     3.4633     6.5379     6.8797 

              H  61      H  62      H  63      H  64
              --------------------------------------------
   H  61    0.0000 
   H  62    5.7222     0.0000 
   H  63    6.4769     0.8768     0.0000 
   H  64    6.1064     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4563212594
   O   2   -0.4248725667
   O   3   -0.4252657325
   O   4   -0.4252761339
   O   5   -0.4252762623
   O   6   -0.2511453308
   O   7   -0.2507339454
   O   8   -0.2507340657
   O   9   -0.2507340662
   O  10   -0.2507340662
   C  11    0.1349288201
   C  12    0.0396095682
   C  13    0.0742421372
   C  14    0.1498269971
   C  15    0.0738671021
   C  16    0.0071587859
   C  17   -0.0082746169
   C  18    0.1435369365
   C  19    0.1431711197
   C  20    0.1431606101
   C  21   -0.0814675491
   C  22   -0.0150020558
   C  23   -0.0150021834
   C  24   -0.0794902634
   C  25    0.3045310504
   C  26    0.3092246254
   C  27   -0.0440478855
   C  28   -0.0440478855
   C  29    0.3092151629
   C  30    0.0332517482
   C  31    0.3092150554
   C  32    0.3092150550
   C  33    0.0336434412
   C  34    0.0336433184
   C  35    0.0336433179
   C  36    0.0336433179
   H  37    0.0789458596
   H  38    0.0346600662
   H  39    0.0346600662
   H  40    0.0659499350
   H  41    0.0572732428
   H  42    0.0655562552
   H  43    0.0655562547
   H  44    0.0274269351
   H  45    0.0274269351
   H  46    0.0274269351
   H  47    0.0274269351
   H  48    0.0274269351
   H  49    0.0274269351
   H  50    0.0341586975
   H  51    0.0341586975
   H  52    0.0341586975
   H  53    0.0341715267
   H  54    0.0341715267
   H  55    0.0341715267
   H  56    0.0341715262
   H  57    0.0341715262
   H  58    0.0341715262
   H  59    0.0341715262
   H  60    0.0341715262
   H  61    0.0341715262
   H  62    0.0341715262
   H  63    0.0341715262
   H  64    0.0341715262


BOND ANGLES
  11    1   25   C3   O3   C2    120.001
  14    2   26  Car   O3   C2    159.998
  18    3   29  Car   O3   C2    120.001
  19    4   31  Car   O3   C2    120.007
  20    5   32  Car   O3   C2    119.998
   1   11   12   O3   C3  Car    120.001
   1   11   16   O3   C3   C3    119.998
   1   11   37   O3   C3   HC     60.002
  12   11   16  Car   C3   C3    120.001
  12   11   37  Car   C3   HC     59.999
  16   11   37   C3   C3   HC    179.974
  11   12   14   C3  Car  Car    119.999
  11   12   17   C3  Car  Car    120.001
  14   12   17  Car  Car  Car    120.001
  14   13   15  Car  Car  Car    119.998
  14   13   19  Car  Car  Car    119.120
  15   13   19  Car  Car  Car    120.882
   2   14   12   O3  Car  Car    120.001
   2   14   13   O3  Car  Car    119.998
  12   14   13  Car  Car  Car    120.001
  13   15   18  Car  Car  Car    119.998
  13   15   20  Car  Car  Car    120.886
  18   15   20  Car  Car  Car    119.116
  11   16   21   C3   C3   C2    119.998
  11   16   38   C3   C3   HC    160.007
  11   16   39   C3   C3   HC     80.006
  21   16   38   C2   C3   HC     79.995
  21   16   39   C2   C3   HC    159.996
  38   16   39   HC   C3   HC     80.001
  12   17   18  Car  Car  Car    120.001
  12   17   40  Car  Car   HC    120.010
  18   17   40  Car  Car   HC    119.990
   3   18   15   O3  Car  Car    119.998
   3   18   17   O3  Car  Car    120.001
  15   18   17  Car  Car  Car    120.001
   4   19   13   O3  Car  Car    160.225
   4   19   22   O3  Car  Car     80.212
  13   19   22  Car  Car  Car    119.563
   5   20   15   O3  Car  Car    120.222
   5   20   23   O3  Car  Car    120.220
  15   20   23  Car  Car  Car    119.558
  16   21   24   C3   C2   C2    119.998
  16   21   41   C3   C2   HC    120.000
  24   21   41   C2   C2   HC    120.002
  19   22   23  Car  Car  Car    119.555
  19   22   42  Car  Car   HC    120.228
  23   22   42  Car  Car   HC    120.217
  20   23   22  Car  Car  Car    119.555
  20   23   43  Car  Car   HC    120.228
  22   23   43  Car  Car   HC    120.217
  21   24   27   C2   C2   C3    120.001
  21   24   28   C2   C2   C3    119.998
  27   24   28   C3   C2   C3    120.001
   1   25    6   O3   C2   O2    120.001
   1   25   30   O3   C2   C3    119.999
   6   25   30   O2   C2   C3    120.001
   2   26    7   O3   C2   O2    120.000
   2   26   33   O3   C2   C3    119.996
   7   26   33   O2   C2   C3    120.005
  24   27   44   C2   C3   HC     90.001
  24   27   48   C2   C3   HC    179.974
  24   27   49   C2   C3   HC     90.004
  44   27   48   HC   C3   HC     90.000
  44   27   49   HC   C3   HC    179.974
  48   27   49   HC   C3   HC     89.995
  24   28   45   C2   C3   HC     90.001
  24   28   46   C2   C3   HC    179.974
  24   28   47   C2   C3   HC     90.004
  45   28   46   HC   C3   HC     89.995
  45   28   47   HC   C3   HC    179.974
  46   28   47   HC   C3   HC     90.000
   3   29    8   O3   C2   O2    119.999
   3   29   34   O3   C2   C3    120.001
   8   29   34   O2   C2   C3    120.001
  25   30   50   C2   C3   HC     90.004
  25   30   51   C2   C3   HC    179.974
  25   30   52   C2   C3   HC     90.001
  50   30   51   HC   C3   HC     89.995
  50   30   52   HC   C3   HC    179.974
  51   30   52   HC   C3   HC     90.000
   4   31    9   O3   C2   O2    120.000
   4   31   35   O3   C2   C3    120.003
   9   31   35   O2   C2   C3    119.997
   5   32   10   O3   C2   O2    120.004
   5   32   36   O3   C2   C3    119.998
  10   32   36   O2   C2   C3    119.998
  26   33   53   C2   C3   HC     90.007
  26   33   54   C2   C3   HC    179.974
  26   33   55   C2   C3   HC     89.999
  53   33   54   HC   C3   HC     89.987
  53   33   55   HC   C3   HC    179.974
  54   33   55   HC   C3   HC     90.007
  29   34   56   C2   C3   HC     90.000
  29   34   57   C2   C3   HC    179.974
  29   34   58   C2   C3   HC     90.000
  56   34   57   HC   C3   HC     90.000
  56   34   58   HC   C3   HC    179.974
  57   34   58   HC   C3   HC     90.000
  31   35   59   C2   C3   HC     89.999
  31   35   60   C2   C3   HC    179.974
  31   35   61   C2   C3   HC     90.001
  59   35   60   HC   C3   HC     90.000
  59   35   61   HC   C3   HC    179.974
  60   35   61   HC   C3   HC     90.000
  32   36   62   C2   C3   HC     90.001
  32   36   63   C2   C3   HC    179.974
  32   36   64   C2   C3   HC     90.008
  62   36   63   HC   C3   HC     89.991
  62   36   64   HC   C3   HC    179.974
  63   36   64   HC   C3   HC     90.000


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


CHIRAL ATOMS
  10   32   36   64    179.974