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CHEMICAL molecule Data  |  1988-06-26  |  1.5 KB  |  33 lines
  1. chemical_name("C2H5OH")
  2. chemical(a(9,"H ",o("1s",1,"σ",3)))
  3. chemical(a(3,"O ",o("3p(z)",1,"σ",9)))
  4. chemical(a(8,"H ",o("1s",1,"σ",2)))
  5. chemical(a(2,"C ",o("sp3`",1,"σ",8)))
  6. chemical(a(7,"H ",o("1s",1,"σ",2)))
  7. chemical(a(2,"C ",o("sp3^",1,"σ",7)))
  8. chemical(a(6,"H ",o("1s",1,"σ",1)))
  9. chemical(a(1,"C ",o("sp3'",1,"σ",6)))
  10. chemical(a(5,"H ",o("1s",1,"σ",1)))
  11. chemical(a(1,"C ",o("sp3^",1,"σ",5)))
  12. chemical(a(4,"H ",o("1s",1,"σ",1)))
  13. chemical(a(1,"C ",o("sp3~",1,"σ",4)))
  14. chemical(a(3,"O ",o("3p(y)",1,"σ",2)))
  15. chemical(a(2,"C ",o("sp3~",1,"σ",3)))
  16. chemical(a(2,"C ",o("sp3'",1,"σ",1)))
  17. chemical(a(1,"C ",o("sp3`",1,"σ",2)))
  18. atomlocation(9,l(351,-2105,1336,0.375,0.15225049498,-1.9609576688,0.0037940682781,3848),1)
  19. atomlocation(8,l(778,280,1782,0.375,6.0828349704,-1.56415019,0.00066728831551,3848),1)
  20. atomlocation(7,l(1935,650,-324,0.375,0.80206725518,-5.7784120109,0.14096820165,3848),1)
  21. atomlocation(6,l(-874,2143,-619,0.375,4.712387201,0,1.57079633,3848),1)
  22. atomlocation(5,l(-2086,155,94,0.375,0.60928883931,-2.609987149,0.064796236593,3848),1)
  23. atomlocation(4,l(-877,155,-2025,0.375,5.9431972842,-4.7099905132,0.00041168711003,3848),1)
  24. atomlocation(3,l(877,-1909,56,0.7,3.2809067624,24.742012288,0.0043432302727,269),1)
  25. atomlocation(2,l(768,-17,321,0.772,2.1894828727,32.466744656,0.29998843039,1290),1)
  26. atomlocation(1,l(-874,652,-619,0.772,6.2832,6.2832,6.2832,1290),1)
  27. commandactive("Files")
  28. viewshown("Fnt")
  29. grid(8)
  30. atom_count(10)
  31. valencelist(2,1,4)
  32. valencelist(1,1,4)
  33.