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21 lines
1.3 KiB
21 lines
1.3 KiB
2 years ago
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COMPND Coordinates from ORCA-job cmmd
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AUTHOR GENERATED BY OPEN BABEL 3.1.0
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HETATM 1 C URA 1 1.022 0.070 0.068 1.00 0.00 C
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HETATM 2 O URA 1 0.417 0.965 -0.476 1.00 0.00 O
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HETATM 3 N URA 1 0.398 -0.967 0.698 1.00 0.00 N
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HETATM 4 N URA 1 2.385 0.013 0.102 1.00 0.00 N
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HETATM 5 H URA 1 -0.605 -0.976 0.703 1.00 0.00 H
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HETATM 6 H URA 1 0.893 -1.712 1.150 1.00 0.00 H
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HETATM 7 H URA 1 2.896 0.751 -0.346 1.00 0.00 H
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HETATM 8 H URA 1 2.892 -0.726 0.551 1.00 0.00 H
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#CONECT 1 2 2 4 3
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#CONECT 2 1 1
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#CONECT 3 1 5 6
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#CONECT 4 7 1 8
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#CONECT 5 3
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#CONECT 6 3
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#CONECT 7 4
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#CONECT 8 4
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MASTER 0 0 0 0 0 0 0 0 8 0 8 0
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END
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