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Text File  |  1992-08-14  |  4.0 KB  |  82 lines
  1. atomlocation(1,l(4099,0,-379,0.7,6.2832,6.2832,6.2832,-21141),1)
  2. chemical(a(1,"C",o("sp3~",1,"no",0)))
  3. chemical(a(1,"C",o("sp3'",1,"σ",19)))
  4. chemical(a(1,"C",o("sp3^",1,"σ",7)))
  5. chemical(a(1,"C",o("sp3`",1,"σ",4)))
  6. atomlocation(2,l(-431,-622,654,0.7,2.399508496,36.57534767,5.885019774,-21141),1)
  7. chemical(a(2,"C",o("sp3~",1,"σ",18)))
  8. chemical(a(2,"C",o("sp3'",1,"σ",8)))
  9. chemical(a(2,"C",o("sp3^",1,"no",0)))
  10. chemical(a(2,"C",o("sp3`",1,"σ",9)))
  11. atomlocation(3,l(-4912,355,-505,0.7,1.597090742,5.303025902,6.174188349,-21141),1)
  12. chemical(a(3,"C",o("sp3~",1,"σ",11)))
  13. chemical(a(3,"C",o("sp3'",1,"no",0)))
  14. chemical(a(3,"C",o("sp3^",1,"σ",10)))
  15. chemical(a(3,"C",o("sp3`",1,"σ",17)))
  16. atomlocation(4,l(5558,-539,439,0.7,3.75732646,63.13202937,1.968246754,-21141),1)
  17. chemical(a(4,"C",o("sp2^",1,"σ",1)))
  18. chemical(a(4,"C",o("2p(x)",1,"no",0)))
  19. chemical(a(4,"C",o("sp2`",1,"σ",6)))
  20. chemical(a(4,"C",o("sp2'",1,"σ",5)))
  21. atomlocation(5,l(6231,-2216,231,0.7,4.835885034,0.300177211,5.391798703,-32737),1)
  22. chemical(a(5,"O",o("2s",2,"no",0)))
  23. chemical(a(5,"O",o("2p(x)",1,"σ",4)))
  24. chemical(a(5,"O",o("2p(y)",1,"no",0)))
  25. chemical(a(5,"O",o("2p(z)",2,"no",0)))
  26. atomlocation(6,l(6404,590,1525,0.7,5.451128035,5.374482263,0.1944719594,-32737),1)
  27. chemical(a(6,"O",o("2s",2,"no",0)))
  28. chemical(a(6,"O",o("2p(x)",1,"σ",4)))
  29. chemical(a(6,"O",o("2p(y)",1,"no",0)))
  30. chemical(a(6,"O",o("2p(z)",2,"no",0)))
  31. atomlocation(7,l(2614,-550,439,0.7,3.757336213,68.81489598,5.885403407,-1024),1)
  32. chemical(a(7,"N",o("sp2^",1,"σ",1)))
  33. chemical(a(7,"N",o("sp2`",1,"σ",15)))
  34. chemical(a(7,"N",o("sp2'",1,"σ",8)))
  35. chemical(a(7,"N",o("2p(z)",2,"no",0)))
  36. atomlocation(8,l(1014,101,-17,0.7,0.957630898,2.841450141,6.116714627,-21141),1)
  37. chemical(a(8,"C",o("sp2^",1,"σ",21)))
  38. chemical(a(8,"C",o("2p(x)",1,"no",0)))
  39. chemical(a(8,"C",o("sp2`",1,"σ",2)))
  40. chemical(a(8,"C",o("sp2'",1,"σ",7)))
  41. atomlocation(9,l(-1837,68,-195,0.7,0.6911383683,63.05916553,0.3531397002,-1024),1)
  42. chemical(a(9,"N",o("sp2^",1,"σ",2)))
  43. chemical(a(9,"N",o("sp2`",1,"σ",14)))
  44. chemical(a(9,"N",o("sp2'",1,"σ",10)))
  45. chemical(a(9,"N",o("2p(z)",2,"no",0)))
  46. atomlocation(10,l(-3499,-515,150,0.7,1.022028725,3.36890546,0.1668373637,-21141),1)
  47. chemical(a(10,"C",o("sp2^",1,"σ",3)))
  48. chemical(a(10,"C",o("2p(x)",1,"no",0)))
  49. chemical(a(10,"C",o("sp2`",1,"σ",20)))
  50. chemical(a(10,"C",o("sp2'",1,"σ",9)))
  51. atomlocation(11,l(-6433,-416,39,0.7,0.1673211107,6.124531488,0.07716256946,-1024),1)
  52. chemical(a(11,"N",o("sp3~",1,"σ",13)))
  53. chemical(a(11,"N",o("sp3^",1,"σ",3)))
  54. chemical(a(11,"N",o("sp3`",1,"σ",16)))
  55. chemical(a(11,"N",o("sp3'",1,"σ",12)))
  56. atomlocation(12,l(-6324,-1787,-158,0.375,4.880200047,4.284225534,5.926816028,-1),1)
  57. chemical(a(12,"H",o("1s",1,"σ",11)))
  58. atomlocation(13,l(-6658,-188,1399,0.375,6.118483455,1.405990701,6.27637222,-1),1)
  59. chemical(a(13,"H",o("1s",1,"σ",11)))
  60. atomlocation(14,l(-1666,1034,-1189,0.375,0.7697609127,4.544661458,0.0656971631,-1),1)
  61. chemical(a(14,"H",o("1s",1,"σ",9)))
  62. atomlocation(15,l(2679,-1464,1494,0.375,0.7148727491,1.632008982,6.260449289,-1),1)
  63. chemical(a(15,"H",o("1s",1,"σ",7)))
  64. atomlocation(16,l(-7496,66,-665,0.375,0.6091137586,5.67524731,6.210153401,-1),1)
  65. chemical(a(16,"H",o("1s",1,"σ",11)))
  66. atomlocation(17,l(-4855,1659,-2,0.375,5.078909167,1.678051859,0.07351465454,-1),1)
  67. chemical(a(17,"H",o("1s",1,"σ",3)))
  68. atomlocation(18,l(-364,-1987,371,0.375,4.917002937,4.480632041,6.09560542,-1),1)
  69. chemical(a(18,"H",o("1s",1,"σ",2)))
  70. atomlocation(19,l(4099,1398,-377,0.375,4.712388978,3.14159256,1.57079633,-1),1)
  71. chemical(a(19,"H",o("1s",1,"σ",1)))
  72. atomlocation(20,l(-3774,-2067,1057,0.7,1.041640785,4.415908344,0.1633531422,-32737),1)
  73. chemical(a(20,"O",o("2s",2,"no",0)))
  74. chemical(a(20,"O",o("2p(x)",1,"σ",10)))
  75. chemical(a(20,"O",o("2p(y)",1,"no",0)))
  76. chemical(a(20,"O",o("2p(z)",2,"no",0)))
  77. atomlocation(21,l(857,1599,-1038,0.7,0.9724733365,1.723548708,6.203541512,-32737),1)
  78. chemical(a(21,"O",o("2s",2,"no",0)))
  79. chemical(a(21,"O",o("2p(x)",1,"σ",8)))
  80. chemical(a(21,"O",o("2p(y)",1,"no",0)))
  81. chemical(a(21,"O",o("2p(z)",2,"no",0)))
  82.