 H C O Na Ca
   1.0
    14.4240204999999992    0.0000000000000000    0.0072102300000000
     0.0000000000000000    7.5168480000000004    0.0000000000000000
    -6.7816821300000001    0.0000000000000000    8.8189397399999994
 H C O Na Ca
  40   8  44   8   4
Direct
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   0.3219707500000000  0.0844237100000000  0.7502091000000000
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   0.3971599600000000  0.6861140700000000  0.9272379200000000
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   0.3219707500000000  0.9155762900000000  0.2502091000000000
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   0.7804136900000000  0.5652370700000000  0.5773812899999999
   0.1176246600000000  0.6067267900000000  0.0467441500000000
   0.3823753400000000  0.1067267900000000  0.4532558500000000
   0.8823753400000000  0.3932732100000000  0.9532558500000000
   0.6176246599999999  0.8932732100000000  0.5467441500000000
   0.1028400400000000  0.8138859300000000  0.0727620800000000
   0.2195863100000000  0.4347629300000000  0.4226187100000000
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   0.6028400400000000  0.6861140700000000  0.5727620800000000
   0.5626518000000000  0.9199048800000000  0.7722292400000000
   0.4373482000000000  0.9199048800000000  0.7277707600000001
   0.4373482000000000  0.0800951200000000  0.2277707600000000
   0.5626518000000000  0.0800951200000000  0.2722292400000000
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   0.3115112300000000  0.4756378600000000  0.1839648200000000
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   0.9336824600000000  0.7141294400000000  0.5025014999999999
   0.0663175400000000  0.7141294400000000  0.9974985000000000
   0.1494797000000000  0.4072411400000000  0.3140414400000000
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   0.1494797000000000  0.5927588600000000  0.8140414400000000
   0.0663175400000000  0.2858705600000000  0.4974985000000000
   0.3956794900000000  0.5060144500000000  0.8273088300000000
   0.8956794900000000  0.9939855500000000  0.3273088300000000
   0.6043205100000000  0.4939855500000000  0.1726911700000000
   0.2926426900000000  0.0702289800000000  0.8647670800000000
   0.2073573100000000  0.5702289800000000  0.6352329200000000
   0.7073573100000000  0.9297710200000000  0.1352329200000000
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   0.1672923100000000  0.0083464700000000  0.4117335600000000
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   0.4336824600000000  0.2141294400000000  0.5025014999999999
   0.5663175400000000  0.2141294400000000  0.9974985000000000
   0.6494797000000000  0.9072411400000000  0.3140414400000000
   0.3505203000000000  0.9072411400000000  0.1859585600000000
   0.3505203000000000  0.0927588600000000  0.6859585600000000
   0.6494797000000000  0.0927588600000000  0.8140414400000000
   0.5663175400000000  0.7858705600000000  0.4974985000000000
   0.8956794900000000  0.0060144500000000  0.8273088300000000
   0.3956794900000000  0.4939855500000000  0.3273088300000000
   0.1043205100000000  0.9939855500000000  0.1726911700000000
   0.7926426900000000  0.5702289800000000  0.8647670800000000
   0.7073573100000000  0.0702289800000000  0.6352329200000000
   0.2073573100000000  0.4297710200000000  0.1352329200000000
   0.2926426900000000  0.9297710200000000  0.3647670800000000
   0.3327076900000000  0.4916535300000000  0.5882664399999999
   0.5000000000000000  0.8347230400000000  0.7500000000000000
   0.3327076900000000  0.5083464700000000  0.0882664400000000
   0.6672923100000000  0.4916535300000000  0.9117335600000001
   0.5000000000000000  0.1652769600000000  0.2500000000000000
   0.6672923100000000  0.5083464700000000  0.4117335600000000
   0.0843966800000000  0.8063223600000000  0.4832266000000000
   0.9156033200000000  0.8063223600000000  0.0167734000000000
   0.9156033200000000  0.1936776400000000  0.5167733999999999
   0.0843966800000000  0.1936776400000000  0.9832266000000000
   0.5843966800000000  0.3063223600000000  0.4832266000000000
   0.4156033200000000  0.3063223600000000  0.0167734000000000
   0.4156033200000000  0.6936776400000000  0.5167733999999999
   0.5843966800000000  0.6936776400000000  0.9832266000000000
   0.0000000000000000  0.8050351800000000  0.7500000000000000
   0.0000000000000000  0.1949648200000000  0.2500000000000000
   0.5000000000000000  0.3050351800000000  0.7500000000000000
   0.5000000000000000  0.6949648200000000  0.2500000000000000