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  1. MOLECULES                       12/94
  2. 3D Structure Data Files
  3.  
  4. Acids & Bases (11 models)
  5.  
  6. file name    formula        chemical name
  7.  
  8. acetate.m3d    CH3COO-        acetate anion
  9. aceticac.m3d    CH3COOH        acetic acid
  10. ammonia.m3d    NH3        ammonia
  11. edtamg.m3d    MgC10H12O8N2    EDTA magnesium
  12. formicac.m3d    CH2O2        formic acid
  13. nitricac.m3d    HNO3        nitric acid
  14. oxalicac.m3d    C2H2O4        oxalic acid
  15. palmacid.m3d    C16H32O2    palmitic acid
  16. phosac.m3d    H3PO4        phosphoric acid
  17. sulfurac.m3d    SO4H2        sulfuric acid
  18. uricacid.m3d    C5H4N4O3    uric acid
  19.  
  20. Biological (33 models)
  21.  
  22. file name    formula        chemical name
  23.  
  24. adenine.m3d    C5H5N5        adenine
  25. adenosin.m3d    C10H13N5O4    adenosine
  26. aflatoxn.m3d    C17H12O6    aflatoxin            
  27. amp.m3d        C10H14N5O7P    AMP; adenosine monophosphate    
  28. asorbica.m3d    C6H8O6        ascorbic acid (Vitamin C)
  29. asparagn.m3d    C4H8O3N2    asparagine
  30. aspartam.m3d    C13H16O5N2    aspartame (Nutrasweet)
  31. aspirin.m3d    C9H8O4        aspirin
  32. atp.m3d        C10H13O13N5P3    ATP; adenosine triphosphate
  33. atropine.m3d    C16H21NO3    atropine
  34. b-carotn.m3d    C40H56        beta carotene
  35. caffeine.m3d    C8H10N4O2    caffeine
  36. camphor.m3d    C10H16O        camphor
  37. celulose.m3d    (C6H10O5)n    p(1,4'-O-B-D-glucose); cellulose
  38. cholstrl.m3d    C27H46O        cholesterol
  39. fructosb.m3d    C6H12O6        beta fructose
  40. glucosa.m3d    C6H12O6        alpha glucose
  41. glucosb.m3d    C6H12O6        beta glucose
  42. histidin.m3d    C6H9O2N3    histidine
  43. niacin.m3d    C6H5O2N        niacin
  44. nicotine.m3d    C10H14N2    nicotine
  45. porphyrn.m3d    C34H34O4N4    porphyrin
  46. progestr.m3d    C21H30O2    progesterone
  47. ribose.m3d    C5H10O5        ribose
  48. saccharn.m3d    C7H5NO3S    saccharin
  49. sucrose.m3d    C12H22O11    sucrose
  50. taxol.m3d    C47H51NO13    taxol
  51. testostr.m3d    C19H28O2    testosterone
  52. urea.m3d    CH4N2O        urea
  53. vitamina.m3d    C20H30O        vitamin a (retinol)
  54. vitamind.m3d    C27H44O2    vitamin d
  55. vitamine.m3d    C29H50O2    vitamin e
  56. vitamink.m3d    C31H46O2    vitamin k
  57.  
  58. CRYSTALS (7 models)
  59.  
  60. file name    formula        crystal
  61.  
  62. beryl.m3d    Si6O18        beryl metasilicate network
  63. diamond.m3d    C        diamond
  64. fe.m3d        Fe        iron
  65. graphite.m3d    C        graphite
  66. ice.m3d        H2O        water (solid phase)
  67. nacl.m3d    NaCl        sodium chloride
  68. sio2        SiO2        silicon dioxide
  69.  
  70. Hydrocarbons (31 models)
  71.  
  72. file name    formula        chemical name
  73.  
  74. acetylen.m3d    C2H2        acetylene (ethyne)
  75. adamant.m3d    C10H16        adamantane            
  76. anthrace.m3d    C14H10        anthracene
  77. benzene.m3d    C6H6        benzene (w/ double bonds)
  78. benzene2.m3d    C6H6        benzene (w/ resonant bonds)
  79. buckybal.m3d    C60        buckminsterfullerene
  80. butadien.m3d    C4H6        butadiene
  81. butane.m3d    C4H10        butane
  82. cubane.m3d    C8H8        cubane
  83. cumene.m3d    C9H12        cumene (isopropylbenzene)
  84. cybutane.m3d    C4H8        cyclobutane
  85. cyhexanb.m3d    C6H12        cyclohexane ("boat" config.)
  86. cyhexanc.m3d    C6H12        cyclohexane ("chair" congif.)
  87. cymene-p.m3d    C10H14        cymeme
  88. cypentan.m3d    C5H10        cyclopentane
  89. cypenten.m3d    C5H8        cyclopentene
  90. cypropan.m3d    C3H6        cyclopropane
  91. ethane.m3d    C2H6        ethane
  92. ethene.m3d    C2H4        ethene
  93. isobuten.m3d    C4H8        isobutene
  94. mesityln.m3d    C9H9        mesitylene
  95. methane.m3d    CH4        methane
  96. p-ethyln.m3d    (C2H4)n        polyethylene
  97. p-styren.m3d    (C8H8)n        polystyrene
  98. pentane.m3d    C5H12        pentane
  99. propane.m3d    C3H8        propane
  100. propene.m3d    C3H6        propene
  101. toluene.m3d    C7H8        toluene
  102. xylene-m.m3d    C8H10        meta-xylene
  103. xylene-o.m3d    C8H10        ortho-xylene
  104. xylene-p.m3d    C8H10        para-xylene
  105.  
  106. Organics (17 models)
  107.  
  108. file name    formula        chemical name
  109.  
  110. 18c6.m3d    C12H24O6    18 crown 6
  111. 1metamin.m3d    CH5N        methylamine                    
  112. 2metamin.m3d    C2H7N        dimethylamine
  113. 3metamin.m3d    C3H9N        trimethylamine
  114. acetone.m3d    C3H6O        acetone
  115. acriloni.m3d    C3H3N        acrylonitrile
  116. actldhyd.m3d    C2H4O        acetaldehyde 
  117. db18crn6.m3d    C20H24O6    dibenzene 18 crown 6
  118. ethanol.m3d    C2H6O        ethanol
  119. ethgly.m3d    C2H6O2        ethylene glycol
  120. ethylnox.m3d    C2H4O        ethylene oxide
  121. formaldh.m3d    CH2O        formaldehyde
  122. meketone.m3d    C4H8O        methyl ethyl ketone (2-butanone)
  123. methanol.m3d    CH4O        methanol
  124. mtbe.m3d    C5H12O        methyl tert-butyl ether
  125. thiazoln.m3d    C3H3OSN        4-thiazolone
  126. tnt.m3d        C7H5N3O6    trinitrotoluene
  127.  
  128.  
  129.  
  130.  
  131. FRAGMENTS (18 models)
  132.  
  133. file name    formula        fragment name
  134.  
  135. adenine.frg    C5H4N5-R    adenine
  136. adipac.frg    R-C6H9O3    adipac
  137. alcohol.frg    R-CH2OH        alcohol
  138. aldehyde.ftg    R-COH        aldehyde
  139. amide.frg    R-CONH2        amide
  140. benzene.frg     R6-C6        benzene (double bonded)
  141. benzene2.frg    R6-C6        benzene    (resonant)
  142. carboxyl.frg    R-COOH        carboxyl
  143. cbutane.frg    R8-C4        cyclobutane
  144. chexan-b.frg    R12-C6        cyclohexane ("boat")
  145. chexan-c.frg    R12-C6        cyclohexane ("chair")
  146. ethyl.frg    R-C2H5        ethyl
  147. fructos.frg    C6H11O6-R    fructose
  148. hmdam.frg    R-NHC6H12NH2    hexanediamine
  149. melamin.frg    R-C6H10N7    melamin
  150. methyl.frg    R-CH3        methyl
  151. propyl.frg    R-C3H7        propyl
  152. styrene.frg    C6H5-C2-R5    styrene
  153.  
  154. **********************************************
  155. NOTE:
  156. For 100's of additional 3D models, ask 
  157. about the Advanced 3D Structure Library from
  158. Molecular Arts Corporation.  
  159.  
  160. Contains 14 categories of structures plus
  161. a greatly expanded Fragment Library and a new
  162. Valence Library.
  163.  
  164. ONLY $29.95.
  165.  
  166. For more information, contact Molecular Arts:
  167.  
  168. MAIN: (714) 634-8100
  169. FAX:  (714) 634-1999
  170. Internet: info@molecules.com
  171.  
  172. **********************************************