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43 lines
1.5 KiB
Plaintext
43 lines
1.5 KiB
Plaintext
# Name: benzene
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# Creating user name: stiefni2
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# Creation time: Thu May 15 13:14:53 2008
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# Modifying user name: stiefni2
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# Modification time: Thu May 15 13:16:20 2008
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@<TRIPOS>MOLECULE
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benzene
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12 12 1 0 0
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SMALL
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NO_CHARGES
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@<TRIPOS>ATOM
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1 C1 0.2823 0.2650 0.0000 C.ar 1 BENZENE 0.0000
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2 C2 -0.4167 1.4758 0.0000 C.ar 1 BENZENE 0.0000
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3 C3 -1.8149 1.4758 0.0000 C.ar 1 BENZENE 0.0000
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4 C4 -2.5139 0.2650 0.0000 C.ar 1 BENZENE 0.0000
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5 C5 -1.8149 -0.9458 0.0000 C.ar 1 BENZENE 0.0000
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6 C6 -0.4167 -0.9458 0.0000 C.ar 1 BENZENE 0.0000
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7 H1 1.3680 0.2650 0.0000 H 1 BENZENE 0.0000
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8 H2 0.1261 2.4160 0.0000 H 1 BENZENE 0.0000
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9 H3 -2.3577 2.4160 0.0000 H 1 BENZENE 0.0000
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10 H4 -3.5996 0.2650 0.0000 H 1 BENZENE 0.0000
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11 H5 -2.3577 -1.8860 0.0000 H 1 BENZENE 0.0000
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12 H6 0.1261 -1.8860 0.0000 H 1 BENZENE 0.0000
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@<TRIPOS>BOND
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1 1 2 ar
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2 1 6 ar
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3 1 7 1
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4 6 5 ar
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5 6 12 1
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6 5 4 ar
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7 5 11 1
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8 4 3 ar
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9 4 10 1
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10 3 2 ar
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11 3 9 1
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12 2 8 1
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@<TRIPOS>SUBSTRUCTURE
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1 BENZENE 1 PERM 0 **** **** 0 ROOT
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