35 lines
1.5 KiB
Plaintext
35 lines
1.5 KiB
Plaintext
15
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Coordinates from ORCA-job orca E -561.457565070563
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N 1.505761 0.619438 -0.145979
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C 1.704680 -0.754135 -0.378643
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N 0.533976 -1.514460 -0.311407
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C 0.320743 1.342760 0.140212
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C -0.801332 0.431405 0.176572
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C -0.687962 -0.942131 -0.043000
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N -2.147329 0.633924 0.409738
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C -2.750358 -0.587895 0.320608
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N -1.891646 -1.571819 0.045907
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H -3.830495 -0.718717 0.464538
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O 2.801627 -1.233906 -0.617192
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O 0.316222 2.556354 0.318720
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H -2.577475 1.538509 0.608288
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H 0.621866 -2.518529 -0.475930
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H 2.362930 1.177672 -0.194197
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15
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Coordinates from ORCA-job orca E -561.457565167897
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N 1.505777 0.619423 -0.145919
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C 1.704646 -0.754115 -0.378771
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N 0.533913 -1.514399 -0.311838
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C 0.320718 1.342814 0.139977
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C -0.801346 0.431476 0.176346
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C -0.687989 -0.942091 -0.043179
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N -2.147342 0.633908 0.409602
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C -2.750368 -0.587953 0.320747
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N -1.891594 -1.571856 0.046149
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H -3.830493 -0.718699 0.464806
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O 2.801666 -1.233915 -0.617028
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O 0.316348 2.556327 0.319089
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H -2.577580 1.538471 0.608057
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H 0.621887 -2.518562 -0.475769
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H 2.362966 1.177641 -0.194034
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