201 lines
8.8 KiB
Plaintext
201 lines
8.8 KiB
Plaintext
18
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Coordinates from ORCA-job orca E -600.655645712474
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N 1.580800 0.702700 -0.227900
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C 1.706200 -0.737400 -0.212600
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Coordinates from ORCA-job orca E -600.678072874883
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N 1.526583 0.665805 -0.226026
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Coordinates from ORCA-job orca E -600.684789326600
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N 1.493488 0.638392 -0.221689
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C 1.690573 -0.752152 -0.254320
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Coordinates from ORCA-job orca E -600.687242165919
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N 1.485611 0.632351 -0.213108
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C 1.696893 -0.753911 -0.297871
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N 0.517645 -1.497068 -0.282067
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Coordinates from ORCA-job orca E -600.687626180555
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N 1.488659 0.634017 -0.197159
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C 1.696995 -0.752055 -0.321477
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N 0.518868 -1.499324 -0.272084
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C 0.301460 1.373142 0.025807
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C -0.827413 0.471602 0.070816
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C -0.710517 -0.913347 -0.073514
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Coordinates from ORCA-job orca E -600.687665962424
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N 1.490636 0.635423 -0.189250
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C 1.695010 -0.750192 -0.331947
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N 0.518973 -1.501214 -0.268657
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C 0.300013 1.374011 0.021525
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Coordinates from ORCA-job orca E -600.687696940015
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N 1.491966 0.635161 -0.178869
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C 1.694251 -0.749825 -0.328748
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N 0.519116 -1.502099 -0.264521
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C 0.300390 1.372938 0.031287
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C -0.708981 -0.914505 -0.060714
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H 2.351514 1.189608 -0.225996
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O 2.797226 -1.242351 -0.505334
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O 0.301659 2.597304 0.136971
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Coordinates from ORCA-job orca E -600.687704623846
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N 1.492033 0.634466 -0.175403
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C 1.694113 -0.749797 -0.328139
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N 0.519140 -1.501817 -0.264452
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Coordinates from ORCA-job orca E -600.687707676120
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N 1.492013 0.633866 -0.172673
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C 1.694471 -0.750074 -0.324414
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Coordinates from ORCA-job orca E -600.687708876611
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N 1.492144 0.633965 -0.172402
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