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set_test.xyz
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set_test.xyz
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Comment:
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C -0.994593859686 2.0096024107 1.56217625666
C 0.207845084401 1.4778667849 1.75826057187
C 2.23312771495 0.21623088604 0.843421285889
C 1.75697954809 -1.2106173412 1.19755022153
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C 4.41665573803 -0.301410817383 -0.163494885385
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Comment:
C 2.05639 -0.16543 0.39727
C 0.68890 2.02854 -0.64816
C 2.74071 1.02327 0.12533
C 2.05734 2.11782 -0.40016
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C 0.67738 -0.27507 0.15097
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O 0.63293 -2.54526 0.93360
O -1.76452 1.43252 1.56571
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C 0.05278 -1.58881 0.44958
C -2.15199 1.12841 0.44513
O -1.36167 0.82832 -0.65825
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H -3.81296 1.76576 -0.73332
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Comment:
N 1.1085 -2.1880 0.3267
C 1.4287 -0.9918 -0.4835
C 2.8837 -0.9704 -0.9469
O 3.8526 -1.5054 -0.4376
O 3.1229 -0.2719 -2.0788
C 1.1432 0.3020 0.2994
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C -3.0526 1.0606 0.6153
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H 1.6183 -2.1756 1.1852
H 1.3339 -3.0135 -0.1856