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2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione ID: AN-23707
CAS:564-25-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1C2C(O)(C(=O)C3=C(O)c4c(C(C13)C)cccc4O)C(=O)C(=C(O)N)C(=O)C2N(C)C	3161
FORMULA: C22H24N2O8
MASS: 444.4346
EXACT MASS: 444.1532657
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    4.0000     1.0000     0.0000 
   O   4    4.5080     1.4423     2.2518     0.0000 
   O   5    4.3971     2.6685     1.7487     4.0004     0.0000 
   O   6    3.6625     3.6700     4.6484     3.1980     6.1007     0.0000 
   O   7    5.4299     4.4889     3.5864     5.8380     1.8377     7.7624 
   O   8    5.3505     2.7114     3.5264     1.2818     5.2747     3.0483 
   N   9    1.7487     3.6431     4.3971     3.9728     5.3653     2.0483 
   N  10    5.0726     3.6635     4.6381     2.5527     6.3286     1.7780 
   C  11    1.7320     2.0000     2.6457     2.7760     3.6413     2.7152 
   C  12    1.7320     2.6457     2.6457     3.9370     2.6838     4.4272 
   C  13    1.0000     2.6457     3.0000     3.6755     3.5022     3.5302 
   C  14    2.6457     1.0000     1.7320     1.9731     3.0315     3.0693 
   C  15    2.0073     2.6877     3.5081     2.9816     4.6615     1.7701 
   C  16    2.0073     3.6497     3.5081     4.9729     3.0693     5.2901 
   C  17    2.6457     2.0000     1.7320     3.4186     1.7702     4.6528 
   C  18    3.0000     1.0000     1.0000     2.4256     2.0316     4.0693 
   C  19    3.5080     1.0079     2.0074     1.0000     3.6481     2.7151 
   C  20    3.0488     4.0693     3.6691     5.4825     2.7152     6.2165 
   C  21    3.0488     2.7063     3.6691     2.4627     5.1007     1.0000 
   C  22    3.5080     2.6669     2.0074     4.1036     1.0001     5.6766 
   C  23    3.6691     2.0491     3.0489     1.4467     4.6667     1.7702 
   C  24    3.6691     3.6652     3.0489     5.1074     1.7702     6.3858 
   C  25    1.7487     4.3964     4.3971     5.6141     4.0692     5.3743 
   C  26    3.7135     5.1541     4.7342     6.5646     3.6201     7.1275 
   C  27    2.6648     4.4040     5.2401     4.4654     6.3208     1.7779 
   C  28    1.0216     4.0246     4.6087     4.6389     5.2609     3.0483 
   C  29    4.7341     4.4831     3.7136     5.9055     2.0818     7.4308 
   C  30    4.6483     2.7063     3.6625     1.5548     5.3744     2.0483 
   C  31    4.7692     5.7799     5.2043     7.2190     3.8000     8.0855 
   C  32    5.2043     5.4911     4.7692     6.9265     3.1662     8.2218 
   H  33    1.0776     2.8500     3.4585     3.5408     4.2728     2.6904 
   H  34    1.0776     3.3316     3.4585     4.5025     3.4994     4.4017 
   H  35    0.9341     2.9279     3.5032     3.6592     4.2593     2.8226 
   H  36    1.1574     2.9536     3.5968     3.5750     4.4491     2.5477 
   H  37    2.5484     4.4809     4.2695     5.8193     3.5795     6.0383 
   H  38    1.1287     4.0523     4.1826     5.1854     4.1091     4.7653 
   H  39    1.8602     4.9049     4.9696     6.0607     4.6892     5.5177 
   H  40    2.3688     4.7964     4.6846     6.0759     4.1233     5.9856 
   H  41    0.6200     4.0601     4.3433     5.0541     4.5104     4.2654 
   H  42    4.2047     0.6200     1.1766     1.0818     2.9244     3.8616 
   H  43    3.6027     5.4846     5.1537     6.8625     4.1619     7.1519 
   H  44    1.5899     4.5759     5.2008     5.0852     5.8809     3.1123 
   H  45    0.8940     4.3607     4.8401     5.1069     5.2910     3.6683 
   H  46    0.5731     3.4964     4.0251     4.2365     4.6409     3.1091 
   H  47    2.9248     4.0704     4.9644     3.9754     6.1813     1.1579 
   H  48    3.2577     4.9190     5.7878     4.8499     6.9195     1.8772 
   H  49    2.5332     4.7950     5.5714     4.9845     6.5166     2.3978 
   H  50    4.9127     3.2606     2.3085     4.5533     0.6199     6.7206 
   H  51    5.2043     6.3922     5.8242     7.8296     4.4074     8.6085 
   H  52    5.8242     5.9777     5.2043     7.4017     3.5313     8.8095 
   H  53    5.6926     4.1211     5.0684     2.8882     6.7882     2.3332 
   H  54    4.7960     3.8766     4.8726     2.9360     6.5063     1.2749 
   H  55    6.0226     5.0645     4.1378     6.3875     2.3977     8.3780 
   H  56    5.9416     3.3036     4.0759     1.8624     5.8182     3.4022 

              O   7      O   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.1121     0.0000 
   N   9    6.7351     4.4310     0.0000 
   N  10    8.1328     1.7320     3.6858     0.0000 
   C  11    5.1440     3.6672     1.7702     3.6785     0.0000 
   C  12    3.7470     5.0659     3.0315     5.3634     1.7320     0.0000 
   C  13    4.7253     4.6454     2.0316     4.6558     1.0000     1.0000 
   C  14    4.7229     3.0660     2.6838     3.5322     1.0000     2.0000 
   C  15    6.1856     3.5321     1.0000     3.0659     1.0417     2.6799 
   C  16    3.6082     6.1075     3.6481     6.3532     2.6799     1.0417 
   C  17    3.1440     4.6492     3.6413     5.2642     2.0000     1.0000 
   C  18    3.7440     3.6720     3.5022     4.4234     1.7320     1.7320 
   C  19    5.4464     2.0246     3.0692     2.6864     1.7760     3.0415 
   C  20    2.7564     6.6949     4.6667     7.1415     3.5321     1.8001 
   C  21    6.7701     2.6865     1.7701     2.0247     1.8001     3.5321 
   C  22    2.1025     5.3781     4.6614     6.1789     3.0415     1.7760 
   C  23    6.4425     1.7321     2.7152     1.7321     2.0693     3.6766 
   C  24    1.8081     6.3722     5.1007     7.0641     3.6766     2.0693 
   C  25    4.5039     6.6555     3.4968     6.6591     3.0315     1.7702 
   C  26    3.1554     7.7696     5.4306     8.1549     4.5004     2.7916 
   C  27    7.7287     4.6600     1.0000     3.5553     2.6865     4.0315 
   C  28    6.4103     5.2642     1.0001     4.6601     2.0246     2.6713 
   C  29    1.0000     7.1861     6.1856     8.0142     4.7338     3.1541 
   C  30    7.1933     1.0000     3.5398     1.0000     3.0693     4.6528 
   C  31    2.7889     8.4657     6.4640     9.0029     5.4072     3.6752 
   C  32    1.8081     8.2022     6.7969     8.9391     5.5066     3.8200 
   H  33    5.6131     4.3007     1.1220     4.0058     0.8500     1.9235 
   H  34    4.3795     5.5335     2.6963     5.5828     1.9235     0.8500 
   H  35    5.5628     4.4364     1.1817     4.1500     0.9341     1.8500 
   H  36    5.7997     4.2846     0.9356     3.9157     0.9618     2.1100 
   H  37    3.7093     6.9575     4.2782     7.1729     3.4944     1.8917 
   H  38    4.7843     6.1710     2.8768     6.0885     2.5121     1.5499 
   H  39    5.0789     7.0453     3.5443     6.9150     3.3823     2.3256 
   H  40    4.2955     7.1609     4.1168     7.2379     3.5831     2.1528 
   H  41    5.3428     5.9409     2.3018     5.6926     2.2900     1.8397 
   H  42    4.7618     2.3503     4.1115     3.5581     2.5558     3.2566 
   H  43    3.7753     8.0308     5.3490     8.2922     4.6142     2.9757 
   H  44    7.0116     5.6039     1.1767     4.8229     2.5843     3.2814 
   H  45    6.2809     5.8072     1.6200     5.2689     2.3879     2.6204 
   H  46    5.8130     4.9788     1.1766     4.5761     1.5128     2.0671 
   H  47    7.6879     4.0800     1.1766     2.9353     2.5540     4.0810 
   H  48    8.3455     4.9000     1.6200     3.6137     3.2792     4.6515 
   H  49    7.8186     5.2491     1.1766     4.1753     2.9462     4.0769 
   H  50    1.3322     5.8172     5.9559     6.9241     4.2467     3.1829 
   H  51    3.2896     9.0719     6.9264     9.5751     5.9533     4.2256 
   H  52    1.9286     8.6821     7.4114     9.4804     6.0951     4.4232 
   H  53    8.6089     1.8397     4.2904     0.6199     4.2827     5.9525 
   H  54    8.2756     2.2900     3.2871     0.6200     3.5578     5.2821 
   H  55    0.6201     7.6542     7.3510     8.7192     5.7641     4.3539 
   H  56    7.6520     0.6200     4.9454     1.8397     4.2730     5.6859 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.7603     1.7761     0.0000 
   C  16    1.7603     3.0416     3.5200     0.0000 
   C  17    1.7320     1.7320     3.0416     1.7761     0.0000 
   C  18    2.0000     1.0000     2.6903     2.6903     1.0000     0.0000 
   C  19    2.6902     1.0416     2.0693     4.0832     2.6799     1.7603 
   C  20    2.7087     3.6766     4.4557     1.0416     2.0694     3.0693 
   C  21    2.7087     2.0694     1.0416     4.4557     3.6766     3.0693 
   C  22    2.6902     2.6799     4.0832     2.0693     1.0416     1.7603 
   C  23    3.0693     1.8001     1.8001     4.6914     3.5321     2.7087 
   C  24    3.0693     3.5321     4.6914     1.8001     1.8001     2.7087 
   C  25    2.0316     3.6413     3.6481     1.0000     2.6838     3.5022 
   C  26    3.5980     4.7339     5.3574     1.8377     3.1542     4.1542 
   C  27    3.0316     3.5080     1.7320     4.6222     4.6198     4.4010 
   C  28    1.7586     3.0246     1.7321     3.0284     3.4907     3.6320 
   C  29    4.1541     4.5004     5.7586     2.7996     2.7916     3.5980 
   C  30    4.0692     2.7152     2.7151     5.6766     4.4272     3.5302 
   C  31    4.5640     5.5066     6.3202     2.8242     3.8200     4.7958 
   C  32    4.7958     5.4072     6.4954     3.1971     3.6752     4.5640 
   H  33    0.9280     1.8500     0.9541     2.6384     2.5298     2.5022 
   H  34    0.9280     2.5298     2.6384     0.9541     1.8500     2.5022 
   H  35    0.8500     1.9294     1.0958     2.5264     2.5045     2.5343 
   H  36    1.1131     1.9556     0.8500     2.8090     2.7114     2.6529 
   H  37    2.5353     3.8916     4.2739     0.8500     2.5519     3.5064 
   H  38    1.5261     3.2196     3.0543     1.1767     2.5411     3.2310 
   H  39    2.4020     4.0926     3.8578     1.6200     3.2738     4.0482 
   H  40    2.5874     4.1136     4.2495     1.1766     2.9526     3.8551 
   H  41    1.4158     3.1407     2.6272     1.7670     2.8292     3.3533 
   H  42    3.2566     1.5679     3.1266     4.2491     2.5557     1.5678 
   H  43    3.6572     4.9685     5.3909     1.9464     3.5000     4.4906 
   H  44    2.3787     3.5789     2.1115     3.5733     4.1107     4.2330 
   H  45    1.8591     3.3703     2.2901     2.7589     3.5389     3.8431 
   H  46    1.1387     2.5013     1.5201     2.5187     2.8707     3.0386 
   H  47    3.0947     3.2474     1.5200     4.7855     4.5472     4.1979 
   H  48    3.6516     4.0589     2.2900     5.2310     5.2305     4.9777 
   H  49    3.0940     3.8518     2.1114     4.5383     4.7725     4.6781 
   H  50    4.0538     3.6515     5.2722     3.4254     2.3301     2.6515 
   H  51    5.0788     6.0951     6.8391     3.3216     4.4232     5.4049 
   H  52    5.4048     5.9533     7.0929     3.8170     4.2256     5.0788 
   H  53    5.2656     4.0819     3.6859     6.9512     5.8097     4.9364 
   H  54    4.4930     3.5837     2.8035     6.2320     5.2996     4.5340 
   H  55    5.3370     5.3326     6.8057     4.1617     3.7641     4.3484 
   H  56    5.2564     3.6859     4.0819     6.7275     5.2590     4.2761 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.6914     0.0000 
   C  21    1.8001     5.3320     0.0000 
   C  22    3.5200     1.8001     4.6914     0.0000 
   C  23    1.0416     5.4328     1.0417     4.4557     0.0000 
   C  24    4.4557     1.0417     5.4328     1.0416     5.3320     0.0000 
   C  25    4.6614     1.7701     4.6667     3.0692     5.1007     2.7152 
   C  26    5.7586     1.0850     6.2879     2.7996     6.4640     1.8500 
   C  27    3.6784     5.6495     2.0245     5.6476     3.0659     6.1007 
   C  28    3.6672     4.0700     2.6864     4.4294     3.5322     4.6717 
   C  29    5.3574     1.8500     6.4640     1.8377     6.2879     1.0850 
   C  30    1.7701     6.3858     1.7702     5.2901     1.0000     6.2165 
   C  31    6.4954     1.8751     7.2070     3.1971     7.2850     2.1555 
   C  32    6.3202     2.1556     7.2850     2.8242     7.2070     1.8751 
   H  33    2.5490     3.6217     1.9877     3.5423     2.6006     3.9911 
   H  34    3.5423     1.9877     3.6217     2.5490     3.9911     2.6006 
   H  35    2.6642     3.5202     2.1312     3.5043     2.7406     3.9192 
   H  36    2.5927     3.7995     1.8915     3.7269     2.5687     4.1781 
   H  37    4.9332     0.9618     5.2440     2.6063     5.5277     1.9952 
   H  38    4.2094     2.1527     4.0826     3.1266     4.5707     2.9762 
   H  39    5.0861     2.3255     4.8965     3.6892     5.4320     3.3073 
   H  40    5.1486     1.5497     5.2591     3.1360     5.6491     2.5798 
   H  41    4.0574     2.7810     3.6687     3.5612     4.2746     3.5421 
   H  42    1.1600     4.6156     2.9601     3.1024     2.1257     4.1303 
   H  43    6.0073     1.4962     6.3657     3.2885     6.6377     2.4032 
   H  44    4.1405     4.6117     2.9462     5.0451     3.8815     5.2587 
   H  45    4.1170     3.7865     3.2791     4.3951     4.0798     4.4978 
   H  46    3.2437     3.5541     2.5538     3.8151     3.2643     4.0945 
   H  47    3.2610     5.7860     1.5127     5.5879     2.5453     6.1375 
   H  48    4.1333     6.2615     2.3878     6.2612     3.4149     6.7206 
   H  49    4.1468     5.5789     2.5841     5.7736     3.6180     6.1267 
   H  50    4.2506     2.8972     5.7206     1.4157     5.2753     1.8698 
   H  51    7.0929     2.4337     7.7499     3.8170     7.8639     2.7755 
   H  52    6.8391     2.7755     7.8639     3.3216     7.7499     2.4337 
   H  53    3.1798     7.7206     2.6445     6.6966     2.2901     7.6065 
   H  54    2.8709     7.0794     1.7865     6.2627     1.8396     7.0930 
   H  55    6.0341     3.2568     7.3846     2.7226     7.0388     2.3705 
   H  56    2.6445     7.3095     3.1799     5.9657     2.2901     6.9686 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0817     0.0000 
   C  27    4.3867     6.3768     0.0000 
   C  28    2.6703     4.7019     1.7321     0.0000 
   C  29    3.6200     2.1555     7.1856     5.7438     0.0000 
   C  30    6.1007     7.4308     3.6858     4.4311     7.1275     0.0000 
   C  31    3.1662     1.0850     7.4246     5.7688     1.8750     8.2217 
   C  32    3.8000     1.8751     7.7876     6.2256     1.0850     8.0855 
   H  33    2.6963     4.4650     2.1181     1.1747     5.0750     3.5733 
   H  34    1.1220     2.7512     3.6681     2.0961     3.6591     4.9905 
   H  35    2.5582     4.3472     2.1817     1.1085     5.0041     3.7154 
   H  36    2.8278     4.6304     1.9308     1.0842     5.2621     3.5255 
   H  37    0.9356     1.1717     5.2132     3.5308     2.7742     6.5169 
   H  38    0.6200     2.6452     3.7726     2.0657     3.9670     5.5690 
   H  39    0.6200     2.4354     4.3512     2.6210     4.1683     6.4280 
   H  40    0.6200     1.5618     5.0023     3.2807     3.3528     6.6477 
   H  41    1.2424     3.2991     3.1542     1.4297     4.5653     5.2590 
   H  42    5.0129     5.6995     4.8003     4.5713     4.8686     2.5627 
   H  43    1.8722     0.6199     6.2562     4.5425     2.7754     7.6226 
   H  44    3.1048     5.1744     1.5201     0.6200     6.3236     4.7162 
   H  45    2.2306     4.3054     2.2901     0.6199     5.5434     5.0043 
   H  46    2.3218     4.2674     2.1115     0.6200     5.1734     4.2183 
   H  47    4.6733     6.5885     0.6200     2.1115     7.2165     3.0952 
   H  48    4.9596     6.9710     0.6200     2.2901     7.8056     3.9042 
   H  49    4.1733     6.2200     0.6200     1.5201     7.2081     4.2847 
   H  50    4.4176     3.6722     6.9195     5.8089     1.8306     5.9613 
   H  51    3.5313     1.4962     7.8689     6.1831     2.4337     8.8095 
   H  52    4.4073     2.4337     8.4034     6.8454     1.4962     8.6085 
   H  53    7.2741     8.7438     4.1059     5.2705     8.5343     1.4158 
   H  54    6.4482     8.0581     3.0370     4.2816     8.0828     1.4157 
   H  55    5.0230     3.5106     8.3456     7.0105     1.4158     7.7708 
   H  56    7.2708     8.3856     5.0926     5.8116     7.7619     1.4158 

              C  31      C  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0850     0.0000 
   H  33    5.4605     5.7225     0.0000 
   H  34    3.7690     4.1394     1.7190     0.0000 
   H  35    5.3504     5.6319     0.1444     1.5974     0.0000 
   H  36    5.6327     5.9054     0.1874     1.8803     0.2832     0.0000 
   H  37    2.2478     2.8698     3.3535     1.6367     3.2284     3.5102 
   H  38    3.7217     4.2721     2.1002     0.7289     1.9594     2.2230 
   H  39    3.5071     4.2497     2.9096     1.5746     2.7657     3.0110 
   H  40    2.6397     3.3762     3.3012     1.6599     3.1652     3.4380 
   H  41    4.3769     4.9163     1.6946     1.0128     1.5504     1.7772 
   H  42    6.2720     5.9091     3.4017     3.9515     3.4897     3.4902 
   H  43    1.4963     2.4337     4.4631     2.7525     4.3347     4.6149 
   H  44    6.2528     6.7638     1.7449     2.6651     1.6992     1.6235 
   H  45    5.3863     5.9287     1.5683     1.9014     1.4593     1.5382 
   H  46    5.3132     5.7040     0.6959     1.5665     0.5824     0.6956 
   H  47    7.6089     7.8905     2.1686     3.8416     2.2659     1.9876 
   H  48    8.0251     8.4029     2.7371     4.2771     2.8017     2.5498 
   H  49    7.2886     7.7332     2.2447     3.5945     2.2703     2.0675 
   H  50    3.6708     2.8938     4.8541     3.9646     4.8335     5.0331 
   H  51    0.6200     1.4963     5.9568     4.2462     5.8407     6.1239 
   H  52    1.4962     0.6199     6.3323     4.7586     6.2438     6.5159 
   H  53    9.5751     9.4795     4.6253     6.1932     4.7696     4.5357 
   H  54    8.9527     8.9639     3.7576     5.4081     3.8991     3.6443 
   H  55    2.9665     1.8988     6.2291     4.9639     6.1770     6.4159 
   H  56    9.0719     8.7880     4.8830     6.1489     5.0208     4.8578 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.4744     0.0000 
   H  39    1.4052     0.8768     0.0000 
   H  40    0.5881     1.2401     0.8769     0.0000 
   H  41    2.1292     0.6555     1.2526     1.8510     0.0000 
   H  42    5.0725     4.6722     5.5245     5.4036     4.6722     0.0000 
   H  43    1.1220     2.4836     2.0818     1.2691     3.1139     6.0549 
   H  44    4.0051     2.5312     2.9503     3.6934     1.8760     5.1020 
   H  45    3.1389     1.6693     2.0847     2.8167     1.0154     4.9372 
   H  46    3.1082     1.7019     2.4093     2.9419     1.1567     4.0660 
   H  47    5.4441     4.0532     4.7101     5.2933     3.4746     4.4098 
   H  48    5.8038     4.3508     4.8875     5.5708     3.7198     5.2775 
   H  49    5.0484     3.5784     4.0558     4.7746     2.9317     5.2352 
   H  50    3.8233     4.5276     5.0344     4.3934     4.9766     3.4719 
   H  51    2.6562     4.1188     3.7902     2.9571     4.7674     6.8889 
   H  52    3.4741     4.8883     4.8414     3.9653     5.5339     6.3635 
   H  53    7.7757     6.7060     7.5342     7.8501     6.3125     3.9440 
   H  54    7.0281     5.8576     6.6546     7.0439     5.4124     3.8641 
   H  55    4.1894     5.3378     5.5803     4.7686     5.9125     5.3070 
   H  56    7.5774     6.7810     7.6541     7.7793     6.5374     2.9015 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.9625     0.0000 
   H  45    4.0858     0.8768     0.0000 
   H  46    4.1727     1.2400     0.8769     0.0000 
   H  47    6.5223     2.0380     2.7145     2.3521     0.0000 
   H  48    6.8316     1.9721     2.8059     2.7145     0.8768     0.0000 
   H  49    6.0422     1.1121     1.9720     2.0379     1.2400     0.8768 
   H  50    4.2545     6.4278     5.8031     5.1903     6.7923     7.5216 
   H  51    1.7091     6.6361     5.7615     5.7614     8.0847     8.4599 
   H  52    2.9536     7.3834     6.5470     6.3226     8.4992     9.0194 
   H  53    8.8934     5.4161     5.8814     5.1952     3.4876     4.1113 
   H  54    8.1500     4.3823     4.8993     4.2694     2.4206     3.0409 
   H  55    4.1256     7.6081     6.8644     6.4172     8.3078     8.9628 
   H  56    8.6502     6.1219     6.3683     5.5533     4.4938     5.2778 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    7.0987     0.0000 
   H  51    7.6972     4.2528     0.0000 
   H  52    8.3527     3.1703     1.7091     0.0000 
   H  53    4.7247     7.3721    10.1528    10.0105     0.0000 
   H  54    3.6546     7.1148     9.5077     9.5243     1.0738     0.0000 
   H  55    8.4289     1.8378     3.3866     1.8129     9.1853     8.8748 
   H  56    5.6960     6.3437     9.6797     9.2580     1.7321     2.4522 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    8.1812     0.0000 



ATOMIC CHARGES
   O   1   -0.3907057152
   O   2   -0.3729711184
   O   3   -0.2886713456
   O   4   -0.2881776693
   O   5   -0.5056507799
   O   6   -0.2900715902
   O   7   -0.5060480325
   O   8   -0.4949572409
   N   9   -0.2983081111
   N  10   -0.3290436520
   C  11    0.0517855179
   C  12    0.0240458097
   C  13    0.0709120244
   C  14    0.1974032213
   C  15    0.0821710951
   C  16   -0.0084890967
   C  17    0.0465334788
   C  18    0.2025033606
   C  19    0.2107930785
   C  20   -0.0297318868
   C  21    0.1888801130
   C  22    0.1346878984
   C  23    0.1210657902
   C  24    0.0616120192
   C  25   -0.0577353041
   C  26   -0.0573966978
   C  27   -0.0123627393
   C  28   -0.0123627393
   C  29    0.1277471275
   C  30    0.1891895889
   C  31   -0.0580057916
   C  32   -0.0194518523
   H  33    0.0382411537
   H  34    0.0382055060
   H  35    0.0603911676
   H  36    0.0549501860
   H  37    0.0353028589
   H  38    0.0235729415
   H  39    0.0235729415
   H  40    0.0235729415
   H  41    0.2098165599
   H  42    0.2113421108
   H  43    0.0620598098
   H  44    0.0390717142
   H  45    0.0390717142
   H  46    0.0390717142
   H  47    0.0390717142
   H  48    0.0390717142
   H  49    0.0390717142
   H  50    0.2921765605
   H  51    0.0618796005
   H  52    0.0654144912
   H  53    0.1451193559
   H  54    0.1451193559
   H  55    0.2921614695
   H  56    0.2934819433


BOND ANGLES
  13    1   41   C3   O3   HO    120.002
  14    2   42   C3   O3   HO    149.998
  22    5   50   C2   O2   HO    119.992
  29    7   55  Car   O3   HO    119.995
  30    8   56   C2   O2   HO    120.007
  15    9   27   C3   N3   C3    119.998
  15    9   28   C3   N3   C3    120.003
  27    9   28   C3   N3   C3    119.999
  30   10   53   C2  Npl   HC    120.008
  30   10   54   C2  Npl   HC    119.987
  53   10   54   HC  Npl   HC    120.005
  13   11   14   C3   C3   C3    120.001
  13   11   15   C3   C3   C3    119.116
  13   11   33   C3   C3   HC     59.561
  14   11   15   C3   C3   C3    120.884
  14   11   33   C3   C3   HC    179.562
  15   11   33   C3   C3   HC     59.555
  13   12   16   C3   C3   C3    119.116
  13   12   17   C3   C3   C2    120.001
  13   12   34   C3   C3   HC     59.561
  16   12   17   C3   C3   C2    120.884
  16   12   34   C3   C3   HC     59.555
  17   12   34   C2   C3   HC    179.562
   1   13   11   O3   C3   C3    120.001
   1   13   12   O3   C3   C3    120.001
   1   13   35   O3   C3   HC     59.999
  11   13   12   C3   C3   C3    119.999
  11   13   35   C3   C3   HC     60.001
  12   13   35   C3   C3   HC    179.974
   2   14   11   O3   C3   C3    179.974
   2   14   18   O3   C3   C2     59.999
   2   14   19   O3   C3   C2     59.121
  11   14   18   C3   C3   C2    120.001
  11   14   19   C3   C3   C2    120.879
  18   14   19   C2   C3   C2    119.120
   9   15   11   N3   C3   C3    120.219
   9   15   21   N3   C3   C2    120.223
   9   15   36   N3   C3   HC     60.111
  11   15   21   C3   C3   C2    119.558
  11   15   36   C3   C3   HC     60.108
  21   15   36   C2   C3   HC    179.667
  12   16   20   C3   C3  Car    119.558
  12   16   25   C3   C3   C3    120.219
  12   16   37   C3   C3   HC    179.670
  20   16   25  Car   C3   C3    120.223
  20   16   37  Car   C3   HC     60.111
  25   16   37   C3   C3   HC     60.111
  12   17   18   C3   C2   C2    120.001
  12   17   22   C3   C2   C2    120.879
  18   17   22   C2   C2   C2    119.120
   3   18   14   O2   C2   C3    120.001
   3   18   17   O2   C2   C2    120.001
  14   18   17   C3   C2   C2    119.999
   4   19   14   O2   C2   C3    150.212
   4   19   23   O2   C2   C2     90.225
  14   19   23   C3   C2   C2    119.563
  16   20   24   C3  Car  Car    119.558
  16   20   26   C3  Car  Car    119.561
  24   20   26  Car  Car  Car    120.881
   6   21   15   O2   C2   C3    120.223
   6   21   23   O2   C2   C2    120.219
  15   21   23   C3   C2   C2    119.558
   5   22   17   O2   C2   C2    120.214
   5   22   24   O2   C2  Car    120.223
  17   22   24   C2   C2  Car    119.563
  19   23   21   C2   C2   C2    119.558
  19   23   30   C2   C2   C2    120.223
  21   23   30   C2   C2   C2    120.219
  20   24   22  Car  Car   C2    119.558
  20   24   29  Car  Car  Car    120.881
  22   24   29   C2  Car  Car    119.561
  16   25   38   C3   C3   HC     90.009
  16   25   39   C3   C3   HC    179.974
  16   25   40   C3   C3   HC     90.001
  38   25   39   HC   C3   HC     89.991
  38   25   40   HC   C3   HC    179.974
  39   25   40   HC   C3   HC     90.000
  20   26   31  Car  Car  Car    119.558
  20   26   43  Car  Car   HC    120.216
  31   26   43  Car  Car   HC    120.226
   9   27   47   N3   C3   HC     90.001
   9   27   48   N3   C3   HC    179.974
   9   27   49   N3   C3   HC     89.999
  47   27   48   HC   C3   HC     90.000
  47   27   49   HC   C3   HC    179.974
  48   27   49   HC   C3   HC     90.000
   9   28   44   N3   C3   HC     89.999
   9   28   45   N3   C3   HC    179.974
   9   28   46   N3   C3   HC     89.993
  44   28   45   HC   C3   HC     89.995
  44   28   46   HC   C3   HC    179.974
  45   28   46   HC   C3   HC     90.013
   7   29   24   O3  Car  Car    120.217
   7   29   32   O3  Car  Car    120.221
  24   29   32  Car  Car  Car    119.562
   8   30   10   O2   C2  Npl    119.992
   8   30   23   O2   C2   C2    120.001
  10   30   23  Npl   C2   C2    120.006
  26   31   32  Car  Car  Car    119.561
  26   31   51  Car  Car   HC    120.214
  32   31   51  Car  Car   HC    120.225
  29   32   31  Car  Car  Car    119.556
  29   32   52  Car  Car   HC    120.227
  31   32   52  Car  Car   HC    120.217


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


CHIRAL ATOMS
  51   31   32   52      0.026
  51   31   32   52      0.026
  51   31   32   52      0.026
  51   31   32   52      0.026
  51   31   32   52      0.026
  51   31   32   52      0.026