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[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
[(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate ID: AN-36629
CAS:78478-28-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C([C@@H](OC(=O)/C(=C\C)/C)[C@@H](OC(=O)CC(C)C)c2c1ccc1c2oc(=O)cc1)(C)C	6440581
FORMULA: C24H28O7
MASS: 428.4749
EXACT MASS: 428.1835032
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.7151     0.0000 
   O   3    3.0693     2.0483     0.0000 
   O   4    3.5361     3.6583     1.7323     0.0000 
   O   5    3.5360     1.0317     1.7320     3.4642     0.0000 
   O   6    2.7011     1.7320     3.6506     5.0552     2.6899     0.0000 
   O   7    5.3062     5.0902     3.0420     1.7702     4.6141     6.6493 
   C   8    1.0416     1.7701     2.7152     3.6861     2.7011     1.7366 
   C   9    1.8001     1.0000     1.7702     3.0552     1.7366     2.0000 
   C  10    2.0693     1.7701     1.0001     2.0137     2.0000     3.0415 
   C  11    1.7761     2.7152     1.7702     1.7603     3.0416     3.6672 
   C  12    1.0417     3.0693     2.6838     2.6798     3.6552     3.5360 
   C  13    1.4467     2.4407     3.7040     4.6549     3.4580     1.5412 
   C  14    1.9731     1.5548     3.1980     4.4617     2.5860     0.7377 
   C  15    2.6903     3.5302     2.0316     1.0416     3.6366     4.6417 
   C  16    1.7603     4.0692     3.5022     3.0415     4.6307     4.4334 
   C  17    3.0416     4.4272     3.0315     1.7760     4.6160     5.3569 
   C  18    2.6799     4.6528     3.6413     2.6902     5.0415     5.2680 
   C  19    3.6785     1.7779     1.0000     2.6409     1.0000     3.5098 
   C  20    4.6551     2.6876     1.7320     2.9866     1.7321     4.4039 
   C  21    3.0659     1.0000     3.0483     4.6362     1.7817     1.0000 
   C  22    5.0692     3.5099     1.9999     2.6255     2.6457     5.2418 
   C  23    4.0830     5.3061     3.6712     2.0694     5.3597     6.3525 
   C  24    4.4686     4.6748     2.6842     1.0417     4.3925     6.0968 
   C  25    4.6975     5.4120     3.5325     1.8002     5.2644     6.6799 
   C  26    4.0658     1.7320     3.6543     5.3425     2.0550     1.7320 
   C  27    6.0693     4.4025     3.0000     3.4408     3.4641     6.1280 
   C  28    4.6462     3.6543     1.7321     1.7088     3.0000     5.3371 
   C  29    4.6432     2.6458     4.6315     6.2971     3.0550     2.0000 
   C  30    4.6514     2.0000     3.5099     5.2422     1.7782     2.6457 
   C  31    4.4281     1.7321     2.6875     4.4011     1.0255     3.0000 
   H  32    2.3552     0.8755     1.2784     2.7954     1.2264     2.3725 
   H  33    2.4330     2.3323     0.8755     1.3937     2.3724     3.6616 
   H  34    2.2179     0.9390     2.7290     4.1385     1.9683     0.9276 
   H  35    2.5765     1.7256     3.6058     4.9829     2.7045     0.1281 
   H  36    1.9068     2.1729     3.7116     4.8432     3.2045     0.9985 
   H  37    1.9413     2.1118     3.6766     4.8297     3.1431     0.9282 
   H  38    1.9293     2.9516     4.3197     5.2613     3.9815     1.7270 
   H  39    1.0889     2.8675     3.8328     4.5583     3.8477     2.1581 
   H  40    1.8548     4.4105     4.0513     3.6615     5.0611     4.5490 
   H  41    3.1710     5.2630     4.2454     3.1851     5.6615     5.8147 
   H  42    5.2683     3.1895     2.3451     3.4818     2.1829     4.8721 
   H  43    4.7071     2.4410     2.0295     3.4871     1.4156     4.0941 
   H  44    5.4036     4.0600     2.3715     2.5770     3.2379     5.7873 
   H  45    4.4200     5.8490     4.2746     2.6894     5.9482     6.8113 
   H  46    5.3070     6.0020     4.0833     2.3594     5.8103     7.2949 
   H  47    6.0984     4.6862     3.0634     3.1742     3.8121     6.4180 
   H  48    6.6892     4.9764     3.6199     3.9887     4.0130     6.6935 
   H  49    6.1033     4.1919     3.0634     3.7910     3.1995     5.8892 
   H  50    4.0673     3.0637     1.1121     1.5032     2.4825     4.7296 
   H  51    4.4769     3.8730     1.8397     1.2088     3.3532     5.4876 
   H  52    5.2345     4.2533     2.3520     2.0855     3.5505     5.9472 
   H  53    5.1306     2.9083     4.7873     6.4946     3.1166     2.5558 
   H  54    5.0676     3.2379     5.2416     6.8953     3.6750     2.3716 
   H  55    4.1909     2.5121     4.5554     6.1559     3.1181     1.4956 
   H  56    5.2613     2.6200     4.0573     5.7858     2.3316     3.1408 
   H  57    3.8129     1.1120     2.3344     4.0666     0.6056     2.4824 
   H  58    4.3994     1.8397     2.2511     3.9174     0.8648     3.3533 
   H  59    5.0444     2.3521     3.1249     4.7929     1.5829     3.5505 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    5.4119     0.0000 
   C   9    4.6748     1.0416     0.0000 
   C  10    3.6584     1.8000     1.0416     0.0000 
   C  11    3.5301     2.0693     1.8001     1.0416     0.0000 
   C  12    4.4272     1.8001     2.0693     1.7760     1.0000     0.0000 
   C  13    6.3961     1.0001     1.9731     2.8001     2.9736     2.4627 
   C  14    6.1163     1.0000     1.4467     2.4626     2.9816     2.8001 
   C  15    2.7151     3.0693     2.7087     1.7603     1.0000     1.7320 
   C  16    4.6528     2.7087     3.0693     2.6902     1.7320     1.0000 
   C  17    3.0692     3.6766     3.5321     2.6799     1.7320     2.0000 
   C  18    4.0692     3.5321     3.6766     3.0415     2.0000     1.7320 
   C  19    3.6341     3.0659     2.0246     1.7321     2.6865     3.5080 
   C  20    3.4752     4.0659     3.0245     2.6458     3.5022     4.3994 
   C  21    6.0902     2.0246     1.7321     2.6864     3.5322     3.6785 
   C  22    2.6446     4.6513     3.6373     3.0000     3.6374     4.6151 
   C  23    2.7152     4.6973     4.4685     3.5361     2.6902     3.0415 
   C  24    1.0000     4.7049     4.0969     3.0553     2.7087     3.5321 
   C  25    1.7702     5.1385     4.7050     3.6862     3.0693     3.6766 
   C  26    6.6442     3.0244     2.6457     3.5021     4.4280     4.6550 
   C  27    2.9773     5.6362     4.6130     4.0001     4.6130     5.5989 
   C  28    1.7438     4.4281     3.5022     2.6458     3.0245     4.0245 
   C  29    7.6372     3.6212     3.4641     4.3987     5.2642     5.3647 
   C  30    6.3263     3.6374     3.0000     3.6374     4.6514     5.0692 
   C  31    5.3704     3.5022     2.6458     3.0244     4.0659     4.6461 
   H  32    4.2933     1.6616     0.6200     0.9086     1.9073     2.4330 
   H  33    3.0624     2.3552     1.6616     0.6201     0.9087     1.8710 
   H  34    5.7218     1.1766     1.0890     2.1270     2.8315     2.8649 
   H  35    6.5915     1.6200     1.9294     2.9698     3.5709     3.4201 
   H  36    6.5458     1.1766     1.9414     2.8936     3.2452     2.8709 
   H  37    6.5260     1.1766     1.9068     2.8708     3.2458     2.8937 
   H  38    7.0084     1.6200     2.5766     3.4200     3.5600     2.9698 
   H  39    6.3244     1.1766     2.2179     2.8649     2.8139     2.1271 
   H  40    5.2630     2.8837     3.4191     3.1850     2.2901     1.4158 
   H  41    4.4105     4.0793     4.2811     3.6616     2.6200     2.2901 
   H  42    3.7228     4.6523     3.6113     3.2657     4.1137     5.0181 
   H  43    4.0888     4.0017     2.9731     2.8114     3.7623     4.5873 
   H  44    2.2016     5.0797     4.0947     3.3533     3.8514     4.8487 
   H  45    3.2148     5.1208     4.9783     4.0839     3.1811     3.3913 
   H  46    1.8858     5.7585     5.3152     4.2909     3.6893     4.2806 
   H  47    2.4523     5.7665     4.7728     4.0478     4.5329     5.5319 
   H  48    3.3208     6.2492     5.2224     4.6200     5.2224     6.2114 
   H  49    3.5332     5.5723     4.5330     4.0479     4.7729     5.7327 
   H  50    2.1390     3.8129     2.8822     2.0404     2.5111     3.5054 
   H  51    1.2626     4.3994     3.5597     2.6009     2.7605     3.7466 
   H  52    1.5083     5.0444     4.1222     3.2568     3.5719     4.5688 
   H  53    7.7304     4.0946     3.8121     4.6782     5.6013     5.7896 
   H  54    8.2536     4.0713     4.0130     4.9743     5.8087     5.8475 
   H  55    7.5935     3.1982     3.1995     4.1929     4.9818     4.9810 
   H  56    6.7839     4.2409     3.6200     4.2408     5.2613     5.6892 
   H  57    5.2060     2.8822     2.0403     2.5110     3.5445     4.0672 
   H  58    4.7869     3.5597     2.6009     2.7605     3.7910     4.4769 
   H  59    5.5991     4.1222     3.2567     3.5719     4.6118     5.2345 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.9635     3.9704     0.0000 
   C  16    3.1865     3.6967     2.0000     0.0000 
   C  17    4.4495     4.6464     1.0000     1.7320     0.0000 
   C  18    4.1256     4.5321     1.7320     1.0000     1.0000     0.0000 
   C  19    3.9722     3.2463     3.0316     4.4010     4.0315     4.6198 
   C  20    4.9656     4.2073     3.6358     5.2342     4.6110     5.3245 
   C  21    2.2800     1.2818     4.4234     4.6558     5.2642     5.3634 
   C  22    5.6105     4.9550     3.4906     5.3218     4.3826     5.2226 
   C  23    5.4890     5.6534     1.7760     2.6798     1.0416     1.7603 
   C  24    5.6591     5.5006     1.8001     3.6766     2.0693     3.0692 
   C  25    6.0237     6.0270     2.0693     3.5321     1.8001     2.7087 
   C  26    3.2034     2.2287     5.2622     5.6404     6.1510     6.3164 
   C  27    6.5846     5.8919     4.3833     6.2730     5.2169     6.1061 
   C  28    5.4240     4.9235     2.6686     4.6065     3.4849     4.3810 
   C  29    3.5360     2.6820     6.1478     6.3192     6.9962     7.0721 
   C  30    4.0106     3.0110     5.3584     6.0692     6.3127     6.6266 
   C  31    4.1042     3.1370     4.6484     5.6319     5.6338     6.0658 
   H  32    2.5786     1.9445     2.6661     3.4163     3.5861     3.8913 
   H  33    3.3482     3.0750     1.2647     2.6361     2.2468     2.7790 
   H  34    1.5679     0.6200     3.7783     3.8284     4.5524     4.5733 
   H  35    1.4157     0.6200     4.5499     4.3120     5.2534     5.1521 
   H  36    0.5572     0.6200     4.2452     3.6665     4.8190     4.5753 
   H  37    0.6200     0.5572     4.2457     3.7017     4.8327     4.6036 
   H  38    0.6200     1.4157     4.5400     3.5922     4.9695     4.5653 
   H  39    0.6200     1.5678     3.7631     2.7155     4.1243     3.6900 
   H  40    3.1711     3.8261     2.6200     0.6200     2.2901     1.4158 
   H  41    4.6022     5.0770     2.2901     1.4158     1.4158     0.6201 
   H  42    5.5301     4.7337     4.2008     5.8451     5.1604     5.9067 
   H  43    4.8329     3.9948     4.0335     5.4813     5.0270     5.6708 
   H  44    6.0589     5.4593     3.5422     5.4681     4.3517     5.2549 
   H  45    5.8539     6.0977     2.3300     2.8621     1.4559     1.8711 
   H  46    6.6416     6.6452     2.6893     4.0814     2.3594     3.2062 
   H  47    6.7414     6.1188     4.1731     6.1256     4.9331     5.8643 
   H  48    7.1921     6.4823     4.9573     6.8696     5.7606     6.6703 
   H  49    6.4836     5.7235     4.6670     6.4767     5.5556     6.3990 
   H  50    4.8073     4.3053     2.3152     4.1623     3.2245     4.0472 
   H  51    5.3988     5.0052     2.2331     4.2214     2.9614     3.8969 
   H  52    6.0413     5.5422     3.1067     5.0875     3.8288     4.7724 
   H  53    4.0969     3.1991     6.4384     6.7633     7.3264     7.4713 
   H  54    3.8596     3.0947     6.7129     6.7800     7.5392     7.5691 
   H  55    2.9984     2.2182     5.9081     5.9068     6.7072     6.7066 
   H  56    4.5661     3.5709     5.9476     6.6892     6.9103     7.2414 
   H  57    3.5011     2.5483     4.2006     5.0598     5.1677     5.5392 
   H  58    4.2801     3.3653     4.2671     5.4360     5.2646     5.7781 
   H  59    4.7117     3.7358     5.1323     6.2131     6.1273     6.6087 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.6965     3.5137     0.0000 
   C  22    1.7320     0.9999     4.4093     0.0000 
   C  23    4.6465     5.0560     6.1927     4.6288     0.0000 
   C  24    3.4907     3.6131     5.6611     2.9908     1.8001     0.0000 
   C  25    4.4206     4.6295     6.3665     4.0324     1.0416     1.0416 
   C  26    3.0549     3.6635     0.9999     4.6401     7.0381     6.3338 
   C  27    2.6457     1.7321     5.2458     1.0001     5.3291     3.5798 
   C  28    2.0000     1.7320     4.6329     1.0000     3.6489     1.9912 
   C  29    4.0550     4.6416     1.7320     5.6262     7.9202     7.3014 
   C  30    2.6991     3.0617     1.7320     4.0616     7.1084     6.1639 
   C  31    1.7818     2.0616     2.0000     3.0615     6.3510     5.2725 
   H  32    1.4048     2.4046     1.8409     3.0416     4.4404     3.8214 
   H  33    1.8408     2.6020     3.2807     2.7441     3.0131     2.4354 
   H  34    2.6688     3.6118     0.8481     4.3923     5.5202     5.1794 
   H  35    3.4999     4.4080     1.0605     5.2311     6.2531     6.0246 
   H  36    3.8372     4.8090     1.8264     5.5299     5.8496     5.8699 
   H  37    3.7863     4.7552     1.7530     5.4834     5.8612     5.8587 
   H  38    4.5538     5.5407     2.6238     6.2115     6.0111     6.2578 
   H  39    4.2413     5.2413     2.8447     5.8012     5.1647     5.5222 
   H  40    4.9141     5.7807     4.8944     5.9118     3.1708     4.2810 
   H  41    5.2294     5.9128     5.9533     5.7667     1.8547     3.4191 
   H  42    1.5967     0.6200     3.9397     1.0812     5.5418     4.0011 
   H  43    1.0812     0.6200     3.1496     1.5967     5.5487     4.1833 
   H  44    2.2900     1.6200     4.9846     0.6200     4.4570     2.7205 
   H  45    5.2559     5.6760     6.7095     5.2402     0.6201     2.3594 
   H  46    4.9344     5.0606     6.9647     4.3815     1.4559     1.4558 
   H  47    2.9083     2.1115     5.5827     1.1767     4.9395     3.1536 
   H  48    3.2379     2.2900     5.7904     1.6200     5.8075     4.0272 
   H  49    2.5121     1.5201     4.9638     1.1767     5.7593     4.0563 
   H  50    1.4955     1.5200     4.0519     1.1765     3.5614     2.1060 
   H  51    2.3716     2.2900     4.8705     1.6200     3.0479     1.3718 
   H  52    2.5558     2.1114     5.2230     1.1766     3.8359     2.0648 
   H  53    4.1027     4.5678     2.1114     5.5663     8.2143     7.4715 
   H  54    4.6750     5.2522     2.2900     6.2398     8.4802     7.9054 
   H  55    4.1015     4.7952     1.5201     5.7527     7.6651     7.1811 
   H  56    3.1918     3.4154     2.2900     4.4063     7.6870     6.6798 
   H  57    1.5749     2.1506     1.4955     3.1206     5.9402     4.9982 
   H  58    1.2771     1.4416     2.3716     2.4416     5.9178     4.7417 
   H  59    2.1537     2.1552     2.5558     3.1269     6.7938     5.6023 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.1193     0.0000 
   C  27    4.5990     5.3498     0.0000 
   C  28    3.0327     5.0549     1.7320     0.0000 
   C  29    8.0578     1.0000     6.3053     6.0549     0.0000 
   C  30    7.0424     1.0000     4.6461     4.6402     1.7320     0.0000 
   C  31    6.1930     1.7321     3.6673     3.6635     2.6458     1.0001 
   H  32    4.5382     2.6020     4.0075     2.9853     3.5204     2.7442 
   H  33    3.0860     4.0548     3.7300     2.2155     4.9764     4.0985 
   H  34    5.7917     1.8480     5.3118     4.4292     2.5005     2.5048 
   H  35    6.5939     1.8384     6.1276     5.3026     2.1277     2.7365 
   H  36    6.3145     2.6996     6.4795     5.4436     2.9837     3.5534 
   H  37    6.3147     2.6261     6.4299     5.4083     2.9171     3.4796 
   H  38    6.5890     3.4580     7.1796     6.0421     3.6235     4.3427 
   H  39    5.7847     3.7942     6.7925     5.5097     4.1552     4.5641 
   H  40    4.0792     5.8921     6.8715     5.2167     6.4976     6.4014 
   H  41    2.8837     6.9146     6.6235     4.8921     7.6521     7.2418 
   H  42    5.0365     3.9563     1.4156     2.0295     4.8990     3.2306 
   H  43    5.1843     3.1685     2.1829     2.3451     4.1231     2.4894 
   H  44    3.7493     5.2501     0.8743     0.8743     6.2391     4.6816 
   H  45    1.4559     7.5791     5.9206     4.2554     8.4409     7.6855 
   H  46    0.6200     7.6993     4.8436     3.3946     8.6465     7.5875 
   H  47    4.1419     5.7747     0.6200     1.5200     6.7492     5.1305 
   H  48    5.0186     5.8326     0.6199     2.2900     6.7664     5.0740 
   H  49    5.0907     4.9661     0.6200     2.1115     5.8932     4.1974 
   H  50    3.1117     4.5273     2.1114     0.6200     5.5252     4.1886 
   H  51    2.4130     5.3897     2.2900     0.6200     6.3852     5.0653 
   H  52    3.0791     5.6015     1.5200     0.6200     6.6004     5.1271 
   H  53    8.2798     1.1766     6.1658     6.0886     0.6200     1.5200 
   H  54    8.6465     1.6200     6.9040     6.6749     0.6200     2.2901 
   H  55    7.8783     1.1767     6.5012     6.0847     0.6200     2.1115 
   H  56    7.5838     1.4158     4.8880     5.0686     1.8397     0.6200 
   H  57    5.8668     1.5200     3.8579     3.5648     2.5120     1.1766 
   H  58    5.6910     2.2901     3.0674     3.0656     3.2380     1.6200 
   H  59    6.5617     2.1115     3.5755     3.8606     2.9083     1.1766 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    2.2155     0.0000 
   H  33    3.3873     1.4568     0.0000 
   H  34    2.5371     1.4509     2.7464     0.0000 
   H  35    3.0564     2.3277     3.5894     0.8768     0.0000 
   H  36    3.7434     2.4952     3.4839     1.2400     0.8768     0.0000 
   H  37    3.6736     2.4523     3.4652     1.1765     0.8056     0.0739 
   H  38    4.5484     3.1724     3.9656     2.0319     1.6200     0.8057 
   H  39    4.5784     2.8378     3.3439     2.0738     2.0318     1.1765 
   H  40    6.0396     3.8354     3.1987     4.0496     4.4231     3.6943 
   H  41    6.6859     4.5092     3.3891     5.1516     5.6960     5.0776 
   H  42    2.2557     2.9920     3.2098     4.1261     4.8873     5.3441 
   H  43    1.4952     2.3670     2.8978     3.3800     4.1145     4.6111 
   H  44    3.6816     3.5223     3.0010     4.9163     5.7696     6.0172 
   H  45    6.9470     4.9921     3.5871     6.0074     6.7069     6.2486 
   H  46    6.7147     5.1307     3.6848     6.4031     7.2099     6.9345 
   H  47    4.1372     4.1911     3.6919     5.5635     6.4063     6.6856 
   H  48    4.1206     4.6136     4.3444     5.8950     6.6980     7.0751 
   H  49    3.2481     3.9146     3.8683     5.1232     5.9010     6.3276 
   H  50    3.2423     2.3702     1.6542     3.8173     4.6923     4.8236 
   H  51    4.1152     3.1155     2.0706     4.5633     5.4396     5.4817 
   H  52    4.1350     3.6022     2.8017     5.0431     5.9150     6.0636 
   H  53    2.5121     3.7762     5.2258     2.9369     2.6813     3.5514 
   H  54    3.2380     4.1089     5.5614     3.0027     2.4985     3.3026 
   H  55    2.9084     3.3608     4.7948     2.1561     1.6228     2.4415 
   H  56    1.4158     3.3544     4.6843     3.0935     3.2421     4.0868 
   H  57    0.6200     1.6542     2.9368     1.9387     2.5246     3.1619 
   H  58    0.6200     2.0706     3.0296     2.7463     3.3904     3.9846 
   H  59    0.6200     2.8017     3.8850     3.1438     3.6163     4.3356 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8769     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    3.7399     3.4841     2.6257     0.0000 
   H  41    5.1110     4.9999     4.1241     1.6200     0.0000 
   H  42    5.2872     6.0932     5.8289     6.3961     6.4872     0.0000 
   H  43    4.5514     5.3772     5.1737     5.9950     6.2741     0.7971 
   H  44    5.9746     6.6691     6.2043     6.0749     5.7620     1.6309 
   H  45    6.2658     6.3451     5.4812     3.2668     1.7531     6.1608 
   H  46    6.9348     7.2044     6.3952     4.6048     3.2971     5.4226 
   H  47    6.6411     7.3491     6.8960     6.7366     6.3487     1.9301 
   H  48    7.0242     7.7837     7.4081     7.4718     7.1733     1.8777 
   H  49    6.2732     7.0606     6.7446     7.0585     6.9429     1.0254 
   H  50    4.7884     5.4248     4.9051     4.7601     4.5965     1.9807 
   H  51    5.4540     6.0185     5.4144     4.8397     4.3768     2.6367 
   H  52    6.0282     6.6598     6.1174     5.7043     5.2446     2.2545 
   H  53    3.4825     4.2191     4.7127     6.9783     8.0638     4.7502 
   H  54    3.2425     3.8549     4.4775     6.9191     8.1374     5.4937 
   H  55    2.3790     3.0377     3.6180     6.0423     7.2700     5.1191 
   H  56    4.0129     4.8610     5.1345     7.0196     7.8573     3.4846 
   H  57    3.0937     3.9637     3.9638     5.4491     6.1584     2.4938 
   H  58    3.9191     4.7776     4.6954     5.8898     6.3958     1.6664 
   H  59    4.2647     5.1412     5.1942     6.6354     7.2281     2.1741 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.2128     0.0000 
   H  45    6.1669     5.0512     0.0000 
   H  46    5.6369     4.0282     1.6658     0.0000 
   H  47    2.6421     0.6950     5.5125     4.3361     0.0000 
   H  48    2.6726     1.4157     6.3848     5.2064     0.8768     0.0000 
   H  49    1.8217     1.3471     6.3631     5.3747     1.2401     0.8768 
   H  50    2.0774     1.3470     4.1806     3.5605     2.0379     2.7144 
   H  51    2.8866     1.4157     3.6489     2.7874     1.9720     2.8058 
   H  52    2.7298     0.6950     4.4168     3.3374     1.1120     1.9720 
   H  53    4.0065     6.1856     8.7557     8.8538     6.6485     6.5865 
   H  54    4.7245     6.8539     8.9896     9.2393     7.3569     7.3541 
   H  55    4.3264     6.3530     8.1612     8.4795     6.9045     6.9968 
   H  56    2.8099     5.0225     8.2701     8.1162     5.4128     5.2605 
   H  57    1.6968     3.7301     6.5224     6.4151     4.2616     4.3677 
   H  58    0.8856     3.0616     6.5242     6.1930     3.5233     3.5426 
   H  59    1.5368     3.7369     7.3992     7.0562     4.1038     3.9563 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.3521     0.0000 
   H  51    2.7145     0.8768     0.0000 
   H  52    2.0380     1.2400     0.8768     0.0000 
   H  53    5.7097     5.5960     6.4690     6.6026     0.0000 
   H  54    6.4789     6.1442     7.0031     7.2199     0.8769     0.0000 
   H  55    6.1341     5.5235     6.3611     6.6563     1.2400     0.8768 
   H  56    4.3882     4.6580     5.5303     5.5183     1.4245     2.2901 
   H  57    3.5177     3.0692     3.9437     4.0944     2.5278     3.1297 
   H  58    2.6783     2.6754     3.5401     3.5222     3.1297     3.8390 
   H  59    3.0815     3.5178     4.3688     4.2664     2.6457     3.4558 

              H  55      H  56      H  57      H  58      H  59
              -------------------------------------------------------
   H  55    0.0000 
   H  56    2.3471     0.0000 
   H  57    2.6458     1.7477     0.0000 
   H  58    3.4559     2.0033     0.8769     0.0000 
   H  59    3.2689     1.3126     1.2401     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4819029608
   O   2   -0.4499342127
   O   3   -0.4523927187
   O   4   -0.4216242199
   O   5   -0.2508208820
   O   6   -0.2453259717
   O   7   -0.2451885419
   C   8    0.1455061063
   C   9    0.1830883335
   C  10    0.1752657947
   C  11    0.0809861907
   C  12    0.1318324131
   C  13   -0.0215039759
   C  14   -0.0215039759
   C  15    0.1493504785
   C  16   -0.0187206800
   C  17    0.0182368729
   C  18   -0.0476031276
   C  19    0.3080185088
   C  20    0.0472801246
   C  21    0.3350757357
   C  22   -0.0366634159
   C  23   -0.0443058560
   C  24    0.3372348301
   C  25    0.0235804479
   C  26    0.0293509573
   C  27   -0.0621649601
   C  28   -0.0621649601
   C  29   -0.0332523703
   C  30   -0.0774280343
   C  31   -0.0460627377
   H  32    0.0816055892
   H  33    0.0827012263
   H  34    0.0269108819
   H  35    0.0269108819
   H  36    0.0269108819
   H  37    0.0269108819
   H  38    0.0269108819
   H  39    0.0269108819
   H  40    0.0654320834
   H  41    0.0625714506
   H  42    0.0380021112
   H  43    0.0380021112
   H  44    0.0300614078
   H  45    0.0626762380
   H  46    0.0689058870
   H  47    0.0232450648
   H  48    0.0232450648
   H  49    0.0232450648
   H  50    0.0232450648
   H  51    0.0232450648
   H  52    0.0232450648
   H  53    0.0279629703
   H  54    0.0279629703
   H  55    0.0279629703
   H  56    0.0574029275
   H  57    0.0271903945
   H  58    0.0271903945
   H  59    0.0271903945


BOND ANGLES
   8    1   12   C3   O3  Car    119.554
   9    2   21   C3   O3   C2    120.006
  10    3   19   C3   O3   C2    119.998
  15    4   24  Car   O2  Car    119.552
   1    8    9   O3   C3   C3    119.563
   1    8   13   O3   C3   C3     90.217
   1    8   14   O3   C3   C3    150.214
   9    8   13   C3   C3   C3    150.220
   9    8   14   C3   C3   C3     90.223
  13    8   14   C3   C3   C3     59.997
   2    9    8   O3   C3   C3    120.219
   2    9   10   O3   C3   C3    120.223
   2    9   32   O3   C3   HC     60.114
   8    9   10   C3   C3   C3    119.558
   8    9   32   C3   C3   HC    179.667
  10    9   32   C3   C3   HC     60.109
   3   10    9   O3   C3   C3    120.223
   3   10   11   O3   C3  Car    120.214
   3   10   33   O3   C3   HC     60.104
   9   10   11   C3   C3  Car    119.563
   9   10   33   C3   C3   HC    179.673
  11   10   33  Car   C3   HC     60.110
  10   11   12   C3  Car  Car    120.879
  10   11   15   C3  Car  Car    119.120
  12   11   15  Car  Car  Car    120.001
   1   12   11   O3  Car  Car    120.884
   1   12   16   O3  Car  Car    119.116
  11   12   16  Car  Car  Car    120.001
   8   13   37   C3   C3   HC     89.994
   8   13   38   C3   C3   HC    179.974
   8   13   39   C3   C3   HC     89.998
  37   13   38   HC   C3   HC     90.008
  37   13   39   HC   C3   HC    179.974
  38   13   39   HC   C3   HC     90.000
   8   14   34   C3   C3   HC     89.998
   8   14   35   C3   C3   HC    179.974
   8   14   36   C3   C3   HC     90.002
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.000
   4   15   11   O2  Car  Car    119.115
   4   15   17   O2  Car  Car    120.886
  11   15   17  Car  Car  Car    119.999
  12   16   18  Car  Car  Car    119.999
  12   16   40  Car  Car   HC    120.001
  18   16   40  Car  Car   HC    120.001
  15   17   18  Car  Car  Car    120.001
  15   17   23  Car  Car  Car    120.885
  18   17   23  Car  Car  Car    119.114
  16   18   17  Car  Car  Car    120.001
  16   18   41  Car  Car   HC    120.002
  17   18   41  Car  Car   HC    119.997
   3   19    5   O3   C2   O2    119.996
   3   19   20   O3   C2   C3    119.998
   5   19   20   O2   C2   C3    120.006
  19   20   22   C2   C3   C3    120.001
  19   20   42   C2   C3   HC    159.997
  19   20   43   C2   C3   HC     79.998
  22   20   42   C3   C3   HC     80.002
  22   20   43   C3   C3   HC    160.002
  42   20   43   HC   C3   HC     80.000
   2   21    6   O3   C2   O2    119.992
   2   21   26   O3   C2   C2    120.003
   6   21   26   O2   C2   C2    120.004
  20   22   27   C3   C3   C3    120.001
  20   22   28   C3   C3   C3    120.006
  20   22   44   C3   C3   HC    179.974
  27   22   28   C3   C3   C3    119.994
  27   22   44   C3   C3   HC     59.996
  28   22   44   C3   C3   HC     59.997
  17   23   25  Car  Car  Car    119.560
  17   23   45  Car  Car   HC    120.226
  25   23   45  Car  Car   HC    120.214
   4   24    7   O2  Car   O2    120.214
   4   24   25   O2  Car  Car    119.564
   7   24   25   O2  Car  Car    120.222
  23   25   24  Car  Car  Car    119.553
  23   25   46  Car  Car   HC    120.232
  24   25   46  Car  Car   HC    120.215
  21   26   29   C2   C2   C3    120.003
  21   26   30   C2   C2   C2    120.004
  29   26   30   C3   C2   C2    119.992
  22   27   47   C3   C3   HC     89.999
  22   27   48   C3   C3   HC    179.974
  22   27   49   C3   C3   HC     90.001
  47   27   48   HC   C3   HC     90.000
  47   27   49   HC   C3   HC    179.974
  48   27   49   HC   C3   HC     90.000
  22   28   50   C3   C3   HC     89.994
  22   28   51   C3   C3   HC    179.974
  22   28   52   C3   C3   HC     90.006
  50   28   51   HC   C3   HC     90.000
  50   28   52   HC   C3   HC    179.974
  51   28   52   HC   C3   HC     90.000
  26   29   53   C2   C3   HC     90.003
  26   29   54   C2   C3   HC    179.974
  26   29   55   C2   C3   HC     90.001
  53   29   54   HC   C3   HC     90.008
  53   29   55   HC   C3   HC    179.974
  54   29   55   HC   C3   HC     89.987
  26   30   31   C2   C2   C3    119.997
  26   30   56   C2   C2   HC    120.007
  31   30   56   C3   C2   HC    119.995
  30   31   57   C2   C3   HC     89.994
  30   31   58   C2   C3   HC    179.974
  30   31   59   C2   C3   HC     89.994
  57   31   58   HC   C3   HC     90.005
  57   31   59   HC   C3   HC    179.974
  58   31   59   HC   C3   HC     90.008


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


CHIRAL ATOMS
  56   30   31   59      0.026
  56   30   31   59      0.026