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Text File  |  1987-09-07  |  9KB  |  179 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(51,l(10892,1207,4326,0.375,4.7197710402,-6.2805733042,5.9457919529,1),1)
  105. atomlocation(50,l(9575,1673,4329,0.7,6.2823121039,23.564408405,5.9440550032,6),1)
  106. atomlocation(49,l(9433,-684,5463,0.375,0.52243195689,-1.1845200292,6.2142931402,1),1)
  107. atomlocation(48,l(9439,-689,3203,0.375,5.7558136329,-5.1054706146,6.2127449191,1),1)
  108. atomlocation(47,l(6482,-32,5530,0.375,0,-2.094194689,0,1),1)
  109. atomlocation(46,l(3787,-32,3974,0.375,0,-2.0941946888,0,1),1)
  110. atomlocation(45,l(7405,1274,817,0.375,1.2731637121,-5.233731805,0.36658998862,1),1)
  111. atomlocation(44,l(8386,-684,1386,0.375,1.319202991,-0.13753002903,5.9224981966,1),1)
  112. atomlocation(43,l(6433,-689,249,0.375,5.6875178932,-4.058480608,0.092192898605,1),1)
  113. atomlocation(42,l(8972,-32,4330,0.691,0.34000089717,61.263514283,3.141590871,4),1)
  114. atomlocation(41,l(7175,-32,4330,0.691,3.14159265,62.832055734,3.141590871,4),1)
  115. atomlocation(40,l(7175,-32,1218,0.691,0.34000089717,62.310504283,3.141590871,4),1)
  116. atomlocation(39,l(6277,-32,2774,0.691,0,61.784651041,3.141590871,4),1)
  117. atomlocation(38,l(4480,-32,2774,0.691,3.14159265,62.832055734,3.141590871,4),1)
  118. atomlocation(37,l(4275,-32,18,0.375,0,-5.2359900024,0,1),1)
  119. atomlocation(36,l(3582,-32,1218,0.691,0,61.784651041,3.141590871,4),1)
  120. atomlocation(35,l(1092,-32,2418,0.375,0,-2.0941946888,0,1),1)
  121. atomlocation(34,l(1785,-32,1218,0.691,3.14159265,62.832055734,3.141590871,4),1)
  122. atomlocation(33,l(2015,1274,-2295,0.375,1.2731637121,-5.2337318052,0.36658998877,1),1)
  123. atomlocation(32,l(2996,-684,-1726,0.375,1.3192029907,-0.13753002925,5.9224981968,1),1)
  124. atomlocation(31,l(1043,-689,-2863,0.375,5.6875178933,-4.0584806082,0.092192898585,1),1)
  125. atomlocation(30,l(1785,-32,-1894,0.691,0.34000089717,62.310504283,3.141590871,4),1)
  126. atomlocation(29,l(887,-32,-338,0.691,0,61.784651041,3.141590871,4),1)
  127. atomlocation(28,l(-1603,-32,862,0.375,0,-2.0941946888,0,1),1)
  128. atomlocation(27,l(-910,-32,-338,0.691,3.14159265,62.832055734,3.141590871,4),1)
  129. atomlocation(26,l(-1115,-32,-3094,0.375,0,-5.2359900024,0,1),1)
  130. atomlocation(25,l(-1808,-32,-1894,0.691,3.14159265,63.879045734,3.141590871,4),1)
  131. atomlocation(24,l(-3375,1274,-5407,0.375,1.2731637122,-5.2337318054,0.36658998893,1),1)
  132. atomlocation(23,l(-2394,-684,-4838,0.375,1.3192029903,-0.13753002948,5.922498197,1),1)
  133. atomlocation(22,l(-4347,-689,-5975,0.375,5.6875178934,-4.0584806084,0.092192898564,1),1)
  134. atomlocation(21,l(-3605,-32,-5006,0.691,0.34000089717,62.310504283,3.141590871,4),1)
  135. atomlocation(20,l(-3351,2317,81,0.375,0.99182981081,-5.3441181045,0.2722229559,1),1)
  136. atomlocation(19,l(-4876,1678,1626,0.375,5.8028329578,-2.4469641447,6.2411156277,1),1)
  137. atomlocation(18,l(-2861,659,1542,0.375,0.65486225835,-0.64521049126,6.1889408476,1),1)
  138. atomlocation(17,l(-4037,-847,2082,0.375,5.9443551435,-1.7018273558,6.2635542728,1),1)
  139. atomlocation(16,l(-4534,-2508,628,0.375,4.8423400832,-3.3731183094,0.83497925333,1),1)
  140. atomlocation(15,l(-2516,-1494,536,0.375,5.6316374229,-6.1008201411,6.2548261857,1),1)
  141. atomlocation(14,l(-3866,1240,785,0.691,2.6299277774,62.879615725,5.8123561161,4),1)
  142. atomlocation(13,l(-3866,-1304,785,0.691,4.3332575379,62.879615731,0.47082919396,4),1)
  143. atomlocation(12,l(-6826,951,532,0.375,5.4313971753,-2.0946093785,6.0966017608,1),1)
  144. atomlocation(11,l(-6826,-1015,532,0.375,0.85178457674,-2.0946093785,0.1865817714,1),1)
  145. atomlocation(10,l(-8233,951,-1904,0.375,1.5705819895,-3.1418046856,5.5033955518,1),1)
  146. atomlocation(9,l(-8233,-1015,-1904,0.375,4.7126015415,-3.1418046856,0.77978797919,1),1)
  147. atomlocation(8,l(-6826,-1015,-4341,0.375,5.4315185202,-4.1889999964,0.18645579449,1),1)
  148. atomlocation(7,l(-6826,951,-4341,0.375,0.85166501079,-4.1889999964,6.0967277365,1),1)
  149. atomlocation(6,l(-4503,-32,-3450,0.691,0,62.83185308,0,4),1)
  150. atomlocation(5,l(-3605,-32,-1894,0.691,0,62.831641041,3.141590871,4),1)
  151. atomlocation(4,l(-4509,-32,-328,0.7,0,0,0,4),1)
  152. atomlocation(3,l(-6329,-32,-328,0.7,0,-1.0472046892,0,4),1)
  153. atomlocation(2,l(-7239,-32,-1904,0.7,0,-2.0943999964,0,4),1)
  154. atomlocation(1,l(-6329,-32,-3480,0.7,0,0,0,4),1)
  155. commandactive("Files")
  156. viewshown("Top")
  157. grid(8)
  158. atom_count(52)
  159. valencelist(42,1,4)
  160. valencelist(41,1,4)
  161. valencelist(40,1,4)
  162. valencelist(39,1,4)
  163. valencelist(38,1,4)
  164. valencelist(36,1,4)
  165. valencelist(34,1,4)
  166. valencelist(30,1,4)
  167. valencelist(29,1,4)
  168. valencelist(27,1,4)
  169. valencelist(25,1,4)
  170. valencelist(21,1,4)
  171. valencelist(14,1,4)
  172. valencelist(13,1,4)
  173. valencelist(6,1,4)
  174. valencelist(5,1,4)
  175. valencelist(4,1,4)
  176. valencelist(3,1,4)
  177. valencelist(2,1,4)
  178. valencelist(1,1,4)
  179.