home *** CD-ROM | disk | FTP | other *** search
/ Explore the World of Soft…ids, Adults, Educational / RocelcoInc-ExploreTheWorldOfSoftware-KidsAdultsEducational-Vol2-Shareware.iso / educate / disk150 / aspirin.dat < prev    next >
Encoding:
CHEMICAL molecule Data  |  1988-06-26  |  3.2 KB  |  76 lines
  1. chemical_name("ASPIRIN")
  2. chemical(a(20,"H ",o("1s",1,"σ",8)))
  3. chemical(a(8,"O ",o("3p(z)",1,"σ",20)))
  4. chemical(a(19,"H ",o("1s",1,"σ",12)))
  5. chemical(a(12,"C ",o("sp2'",1,"σ",19)))
  6. chemical(a(18,"H ",o("1s",1,"σ",12)))
  7. chemical(a(12,"C ",o("sp2^",1,"σ",18)))
  8. chemical(a(17,"H ",o("1s",1,"σ",6)))
  9. chemical(a(6,"C ",o("sp2^",1,"σ",17)))
  10. chemical(a(16,"H ",o("1s",1,"σ",5)))
  11. chemical(a(5,"C ",o("sp2^",1,"σ",16)))
  12. chemical(a(15,"H ",o("1s",1,"σ",4)))
  13. chemical(a(4,"C ",o("sp2^",1,"σ",15)))
  14. chemical(a(14,"H ",o("1s",1,"σ",3)))
  15. chemical(a(3,"C ",o("sp2^",1,"σ",14)))
  16. chemical(a(12,"C ",o("sp2`",1,"σ",10)))
  17. chemical(a(10,"C ",o("sp2_5'",1,"σ",12)))
  18. chemical(a(13,"O ",o("3p(y)",1,"σ",10)))
  19. chemical(a(10,"C ",o("sp2_5^",1,"σ",13)))
  20. chemical(a(10,"C ",o("sp2_5`",1,"σ",11)))
  21. chemical(a(11,"O ",o("sp_6'",1,"σ",10)))
  22. chemical(a(11,"O ",o("sp_6`",1,"σ",2)))
  23. chemical(a(2,"C ",o("sp2^",1,"σ",11)))
  24. chemical(a(9,"O ",o("3p(y)",1,"σ",7)))
  25. chemical(a(7,"C ",o("sp2'",1,"σ",9)))
  26. chemical(a(8,"O ",o("3p(y)",1,"σ",7)))
  27. chemical(a(7,"C ",o("sp2`",1,"σ",8)))
  28. chemical(a(7,"C ",o("sp2^",1,"σ",1)))
  29. chemical(a(1,"C ",o("sp2^",1,"σ",7)))
  30. chemical(a(6,"C ",o("sp2`",1,"σ",1)))
  31. chemical(a(1,"C ",o("sp2'",1,"σ",6)))
  32. chemical(a(6,"C ",o("sp2'",1,"σ",5)))
  33. chemical(a(5,"C ",o("sp2`",1,"σ",6)))
  34. chemical(a(5,"C ",o("sp2'",1,"σ",4)))
  35. chemical(a(4,"C ",o("sp2`",1,"σ",5)))
  36. chemical(a(4,"C ",o("sp2'",1,"σ",3)))
  37. chemical(a(3,"C ",o("sp2`",1,"σ",4)))
  38. chemical(a(3,"C ",o("sp2'",1,"σ",2)))
  39. chemical(a(2,"C ",o("sp2`",1,"σ",3)))
  40. chemical(a(2,"C ",o("sp2'",1,"σ",1)))
  41. chemical(a(1,"C ",o("sp2`",1,"σ",2)))
  42. atomlocation(20,l(-487,-3822,-3921,0.375,1.57079633,0,4.712387211,3848),1)
  43. atomlocation(19,l(-5243,-1939,2187,0.375,0,-2.0945999927,0,3848),1)
  44. atomlocation(18,l(-5246,-164,412,0.375,0,-4.1887852998,0,3848),1)
  45. atomlocation(17,l(3398,-1892,-1990,0.375,0,-5.2361993877,0,3848),1)
  46. atomlocation(16,l(5084,174,74,0.375,0,-0.00020938846124,0,3848),1)
  47. atomlocation(15,l(3397,2239,2140,0.375,0,-1.0474046928,0,3848),1)
  48. atomlocation(14,l(24,2239,2140,0.375,0,-2.0945946855,0,3848),1)
  49. atomlocation(13,l(-1571,-2088,2337,0.7,1.57079633,32.048118181,0,269),1)
  50. atomlocation(12,l(-4520,-1051,1300,0.74,3.141590881,63.878848391,0,1290),1)
  51. atomlocation(11,l(-2085,174,74,0.7,3.141590881,64.088248391,0,269),1)
  52. atomlocation(10,l(-2648,-1050,1299,0.7,0,62.831653084,0,1290),1)
  53. atomlocation(9,l(-2085,-2182,-2281,0.7,1.57079633,29.84513022,0,269),1)
  54. atomlocation(8,l(723,-3328,-3427,0.7,4.712387211,24.6091549,0,269),1)
  55. atomlocation(7,l(-213,-2182,-2281,0.74,0,62.831867773,0,1290),1)
  56. atomlocation(6,l(2673,-1004,-1103,0.74,0,-4.1887946921,0,1290),1)
  57. atomlocation(5,l(3635,174,74,0.74,0,-5.2359900028,0,1290),1)
  58. atomlocation(4,l(2673,1352,1253,0.74,0,0,0,1290),1)
  59. atomlocation(3,l(749,1352,1253,0.74,0,-1.0471899962,0,1290),1)
  60. atomlocation(2,l(-213,174,74,0.74,0,-2.0943853034,0,1290),1)
  61. atomlocation(1,l(749,-1004,-1103,0.74,6.2832,6.2832,6.2832,1290),1)
  62. commandactive("Files")
  63. viewshown("Top")
  64. grid(8)
  65. atom_count(21)
  66. valencelist(12,1,4)
  67. valencelist(10,1,4)
  68. valencelist(11,2,-6)
  69. valencelist(7,1,4)
  70. valencelist(6,1,4)
  71. valencelist(5,1,4)
  72. valencelist(4,1,4)
  73. valencelist(3,1,4)
  74. valencelist(2,1,4)
  75. valencelist(1,1,4)
  76.