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27 lines
1000 B
27 lines
1000 B
2 years ago
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@<TRIPOS>MOLECULE
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URA
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8 7 1 0 0
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SMALL
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bcc
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@<TRIPOS>ATOM
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1 C 1.0220 0.0700 0.0680 c2 1 URA 0.353000
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2 O 0.4170 0.9650 -0.4760 o 1 URA -0.400000
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3 N 0.3980 -0.9670 0.6980 n 1 URA -0.402000
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4 N1 2.3850 0.0130 0.1020 n 1 URA -0.402000
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5 H -0.6050 -0.9760 0.7030 hn 1 URA 0.212500
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6 H1 0.8930 -1.7120 1.1500 hn 1 URA 0.212500
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7 H2 2.8960 0.7510 -0.3460 hn 1 URA 0.212500
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8 H3 2.8920 -0.7260 0.5510 hn 1 URA 0.212500
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@<TRIPOS>BOND
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1 1 2 1
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2 1 3 1
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3 1 4 1
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4 3 5 1
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5 3 6 1
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6 4 7 1
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7 4 8 1
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@<TRIPOS>SUBSTRUCTURE
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1 URA 1 TEMP 0 **** **** 0 ROOT
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