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CHEMICAL molecule Data  |  1994-02-04  |  6.7 KB  |  159 lines
  1. chemical_name("Vitamin A1")
  2. chemical(a(51,"H",o("1s",1,"σ",50)))
  3. chemical(a(50,"O",o("3p(z)",1,"σ",51)))
  4. chemical(a(50,"O",o("3p(y)",1,"σ",42)))
  5. chemical(a(42,"C",o("sp3'",1,"σ",50)))
  6. chemical(a(49,"H",o("1s",1,"σ",42)))
  7. chemical(a(42,"C",o("sp3`",1,"σ",49)))
  8. chemical(a(48,"H",o("1s",1,"σ",42)))
  9. chemical(a(42,"C",o("sp3^",1,"σ",48)))
  10. chemical(a(47,"H",o("1s",1,"σ",41)))
  11. chemical(a(41,"C",o("sp2`",1,"σ",47)))
  12. chemical(a(46,"H",o("1s",1,"σ",38)))
  13. chemical(a(38,"C",o("sp2`",1,"σ",46)))
  14. chemical(a(45,"H",o("1s",1,"σ",40)))
  15. chemical(a(40,"C",o("sp3'",1,"σ",45)))
  16. chemical(a(44,"H",o("1s",1,"σ",40)))
  17. chemical(a(40,"C",o("sp3`",1,"σ",44)))
  18. chemical(a(43,"H",o("1s",1,"σ",40)))
  19. chemical(a(40,"C",o("sp3^",1,"σ",43)))
  20. chemical(a(42,"C",o("sp3~",1,"σ",41)))
  21. chemical(a(41,"C",o("sp2'",1,"σ",42)))
  22. chemical(a(41,"C",o("sp2^",1,"σ",39)))
  23. chemical(a(39,"C",o("sp2'",1,"σ",41)))
  24. chemical(a(40,"C",o("sp3~",1,"σ",39)))
  25. chemical(a(39,"C",o("sp2`",1,"σ",40)))
  26. chemical(a(39,"C",o("sp2^",1,"σ",38)))
  27. chemical(a(38,"C",o("sp2'",1,"σ",39)))
  28. chemical(a(38,"C",o("sp2^",1,"σ",36)))
  29. chemical(a(36,"C",o("sp2'",1,"σ",38)))
  30. chemical(a(37,"H",o("1s",1,"σ",36)))
  31. chemical(a(36,"C",o("sp2`",1,"σ",37)))
  32. chemical(a(35,"H",o("1s",1,"σ",34)))
  33. chemical(a(34,"C",o("sp2`",1,"σ",35)))
  34. chemical(a(36,"C",o("sp2^",1,"σ",34)))
  35. chemical(a(34,"C",o("sp2'",1,"σ",36)))
  36. chemical(a(34,"C",o("sp2^",1,"σ",29)))
  37. chemical(a(29,"C",o("sp2'",1,"σ",34)))
  38. chemical(a(33,"H",o("1s",1,"σ",30)))
  39. chemical(a(30,"C",o("sp3'",1,"σ",33)))
  40. chemical(a(32,"H",o("1s",1,"σ",30)))
  41. chemical(a(30,"C",o("sp3`",1,"σ",32)))
  42. chemical(a(31,"H",o("1s",1,"σ",30)))
  43. chemical(a(30,"C",o("sp3^",1,"σ",31)))
  44. chemical(a(30,"C",o("sp3~",1,"σ",29)))
  45. chemical(a(29,"C",o("sp2`",1,"σ",30)))
  46. chemical(a(28,"H",o("1s",1,"σ",27)))
  47. chemical(a(27,"C",o("sp2`",1,"σ",28)))
  48. chemical(a(26,"H",o("1s",1,"σ",25)))
  49. chemical(a(25,"C",o("sp2'",1,"σ",26)))
  50. chemical(a(29,"C",o("sp2^",1,"σ",27)))
  51. chemical(a(27,"C",o("sp2'",1,"σ",29)))
  52. chemical(a(27,"C",o("sp2^",1,"σ",25)))
  53. chemical(a(25,"C",o("sp2`",1,"σ",27)))
  54. chemical(a(25,"C",o("sp2^",1,"σ",5)))
  55. chemical(a(5,"C",o("sp2'",1,"σ",25)))
  56. chemical(a(6,"C",o("sp2'",1,"σ",1)))
  57. chemical(a(1,"C",o("sp3_6~",1,"σ",6)))
  58. chemical(a(24,"H",o("1s",1,"σ",21)))
  59. chemical(a(21,"C",o("sp3'",1,"σ",24)))
  60. chemical(a(23,"H",o("1s",1,"σ",21)))
  61. chemical(a(21,"C",o("sp3`",1,"σ",23)))
  62. chemical(a(22,"H",o("1s",1,"σ",21)))
  63. chemical(a(21,"C",o("sp3^",1,"σ",22)))
  64. chemical(a(21,"C",o("sp3~",1,"σ",6)))
  65. chemical(a(6,"C",o("sp2`",1,"σ",21)))
  66. chemical(a(20,"H",o("1s",1,"σ",14)))
  67. chemical(a(14,"C",o("sp3'",1,"σ",20)))
  68. chemical(a(19,"H",o("1s",1,"σ",14)))
  69. chemical(a(14,"C",o("sp3`",1,"σ",19)))
  70. chemical(a(18,"H",o("1s",1,"σ",14)))
  71. chemical(a(14,"C",o("sp3^",1,"σ",18)))
  72. chemical(a(17,"H",o("1s",1,"σ",13)))
  73. chemical(a(13,"C",o("sp3'",1,"σ",17)))
  74. chemical(a(16,"H",o("1s",1,"σ",13)))
  75. chemical(a(13,"C",o("sp3`",1,"σ",16)))
  76. chemical(a(15,"H",o("1s",1,"σ",13)))
  77. chemical(a(13,"C",o("sp3^",1,"σ",15)))
  78. chemical(a(14,"C",o("sp3~",1,"σ",4)))
  79. chemical(a(4,"C",o("sp3_6'",1,"σ",14)))
  80. chemical(a(13,"C",o("sp3~",1,"σ",4)))
  81. chemical(a(4,"C",o("sp3_6`",1,"σ",13)))
  82. chemical(a(12,"H",o("1s",1,"σ",3)))
  83. chemical(a(3,"C",o("sp3_6'",1,"σ",12)))
  84. chemical(a(11,"H",o("1s",1,"σ",3)))
  85. chemical(a(3,"C",o("sp3_6`",1,"σ",11)))
  86. chemical(a(10,"H",o("1s",1,"σ",2)))
  87. chemical(a(2,"C",o("sp3_6'",1,"σ",10)))
  88. chemical(a(9,"H",o("1s",1,"σ",2)))
  89. chemical(a(2,"C",o("sp3_6`",1,"σ",9)))
  90. chemical(a(8,"H",o("1s",1,"σ",1)))
  91. chemical(a(1,"C",o("sp3_6'",1,"σ",8)))
  92. chemical(a(7,"H",o("1s",1,"σ",1)))
  93. chemical(a(1,"C",o("sp3_6`",1,"σ",7)))
  94. chemical(a(6,"C",o("sp2^",1,"σ",5)))
  95. chemical(a(5,"C",o("sp2`",1,"σ",6)))
  96. chemical(a(5,"C",o("sp2^",1,"σ",4)))
  97. chemical(a(4,"C",o("sp3_6^",1,"σ",5)))
  98. chemical(a(4,"C",o("sp3_6~",1,"σ",3)))
  99. chemical(a(3,"C",o("sp3_6^",1,"σ",4)))
  100. chemical(a(3,"C",o("sp3_6~",1,"σ",2)))
  101. chemical(a(2,"C",o("sp3_6^",1,"σ",3)))
  102. chemical(a(2,"C",o("sp3_6~",1,"σ",1)))
  103. chemical(a(1,"C",o("sp3_6^",1,"σ",2)))
  104. atomlocation(1,l(-6329,-32,-3480,0.7,0,0,0,1290),1)
  105. atomlocation(2,l(-7239,-32,-1904,0.7,0,0,0,1290),1)
  106. atomlocation(3,l(-6329,-32,-328,0.7,0,0,0,1290),1)
  107. atomlocation(4,l(-4509,-32,-328,0.7,0,0,0,1290),1)
  108. atomlocation(5,l(-3605,-32,-1894,0.691,0,0,0,1290),1)
  109. atomlocation(6,l(-4503,-32,-3450,0.691,0,0,0,1290),1)
  110. atomlocation(7,l(-6826,951,-4341,0.375,0,0,0,3848),1)
  111. atomlocation(8,l(-6826,-1015,-4341,0.375,0,0,0,3848),1)
  112. atomlocation(9,l(-8233,-1015,-1904,0.375,0,0,0,3848),1)
  113. atomlocation(10,l(-8233,951,-1904,0.375,0,0,0,3848),1)
  114. atomlocation(11,l(-6826,-1015,532,0.375,0,0,0,3848),1)
  115. atomlocation(12,l(-6826,951,532,0.375,0,0,0,3848),1)
  116. atomlocation(13,l(-3866,-1304,785,0.691,0,0,0,1290),1)
  117. atomlocation(14,l(-3866,1240,785,0.691,0,0,0,1290),1)
  118. atomlocation(15,l(-2516,-1494,536,0.375,0,0,0,3848),1)
  119. atomlocation(16,l(-4534,-2508,628,0.375,0,0,0,3848),1)
  120. atomlocation(17,l(-4037,-847,2082,0.375,0,0,0,3848),1)
  121. atomlocation(18,l(-2861,659,1542,0.375,0,0,0,3848),1)
  122. atomlocation(19,l(-4876,1678,1626,0.375,0,0,0,3848),1)
  123. atomlocation(20,l(-3351,2317,81,0.375,0,0,0,3848),1)
  124. atomlocation(21,l(-3605,-32,-5006,0.691,0,0,0,1290),1)
  125. atomlocation(22,l(-4347,-689,-5975,0.375,0,0,0,3848),1)
  126. atomlocation(23,l(-2394,-684,-4838,0.375,0,0,0,3848),1)
  127. atomlocation(24,l(-3375,1274,-5407,0.375,0,0,0,3848),1)
  128. atomlocation(25,l(-1808,-32,-1894,0.691,0,0,0,1290),1)
  129. atomlocation(26,l(-1115,-32,-3094,0.375,0,0,0,3848),1)
  130. atomlocation(27,l(-910,-32,-338,0.691,0,0,0,1290),1)
  131. atomlocation(28,l(-1603,-32,862,0.375,0,0,0,3848),1)
  132. atomlocation(29,l(887,-32,-338,0.691,0,0,0,1290),1)
  133. atomlocation(30,l(1785,-32,-1894,0.691,0,0,0,1290),1)
  134. atomlocation(31,l(1043,-689,-2863,0.375,0,0,0,3848),1)
  135. atomlocation(32,l(2996,-684,-1726,0.375,0,0,0,3848),1)
  136. atomlocation(33,l(2015,1274,-2295,0.375,0,0,0,3848),1)
  137. atomlocation(34,l(1785,-32,1218,0.691,0,0,0,1290),1)
  138. atomlocation(35,l(1092,-32,2418,0.375,0,0,0,3848),1)
  139. atomlocation(36,l(3582,-32,1218,0.691,0,0,0,1290),1)
  140. atomlocation(37,l(4275,-32,18,0.375,0,0,0,3848),1)
  141. atomlocation(38,l(4480,-32,2774,0.691,0,0,0,1290),1)
  142. atomlocation(39,l(6277,-32,2774,0.691,0,0,0,1290),1)
  143. atomlocation(40,l(7175,-32,1218,0.691,0,0,0,1290),1)
  144. atomlocation(41,l(7175,-32,4330,0.691,0,0,0,1290),1)
  145. atomlocation(42,l(8972,-32,4330,0.691,0,0,0,1290),1)
  146. atomlocation(43,l(6433,-689,249,0.375,0,0,0,3848),1)
  147. atomlocation(44,l(8386,-684,1386,0.375,0,0,0,3848),1)
  148. atomlocation(45,l(7405,1274,817,0.375,0,0,0,3848),1)
  149. atomlocation(46,l(3787,-32,3974,0.375,0,0,0,3848),1)
  150. atomlocation(47,l(6482,-32,5530,0.375,0,0,0,3848),1)
  151. atomlocation(48,l(9439,-689,3203,0.375,0,0,0,3848),1)
  152. atomlocation(49,l(9433,-684,5463,0.375,0,0,0,3848),1)
  153. atomlocation(50,l(9575,1673,4329,0.7,0,0,0,269),1)
  154. atomlocation(51,l(10892,1207,4326,0.375,0,0,0,3848),1)
  155. commandactive("Files")
  156. viewshown("Top")
  157. grid(8)
  158. atom_count(52)
  159.