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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 -3.9390 0.7940 0.0000 c2 1 URA 0.353000
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2 O -3.8510 2.0130 0.0000 o 1 URA -0.400000
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3 N -5.1590 0.2090 0.0000 n 1 URA -0.402000
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4 N1 -2.8150 0.0390 0.0000 n 1 URA -0.402000
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5 H -6.0150 0.7840 0.0000 hn 1 URA 0.212500
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6 H1 -5.2530 -0.8180 0.0000 hn 1 URA 0.212500
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7 H2 -1.8860 0.4850 0.0000 hn 1 URA 0.212500
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8 H3 -2.8700 -0.9900 0.0000 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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