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data/dioxin.pdb

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COMPND dioxin
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AUTHOR GENERATED BY OPEN BABEL 1.100.2
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ATOM 1 C1 <1> 1 -1.861 3.121 0.290 1.00 0.00 C
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ATOM 2 C2 <1> 1 -2.830 2.280 -0.282 1.00 0.00 C
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ATOM 3 C3 <1> 1 -2.529 0.944 -0.573 1.00 0.00 C
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ATOM 4 C4 <1> 1 -1.251 0.462 -0.284 1.00 0.00 C
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ATOM 5 C5 <1> 1 -0.282 1.303 0.287 1.00 0.00 C
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ATOM 6 C6 <1> 1 -0.581 2.635 0.578 1.00 0.00 C
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ATOM 7 O1 <1> 1 1.007 0.874 0.596 1.00 0.00 O
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ATOM 8 C7 <1> 1 1.251 -0.462 0.285 1.00 0.00 C
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ATOM 9 C8 <1> 1 0.282 -1.303 -0.287 1.00 0.00 C
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ATOM 10 O2 <1> 1 -1.007 -0.874 -0.594 1.00 0.00 O
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ATOM 11 C9 <1> 1 0.581 -2.635 -0.579 1.00 0.00 C
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ATOM 12 C10 <1> 1 1.862 -3.120 -0.290 1.00 0.00 C
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ATOM 13 C11 <1> 1 2.830 -2.280 0.282 1.00 0.00 C
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ATOM 14 C12 <1> 1 2.529 -0.945 0.573 1.00 0.00 C
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ATOM 15 Cl1 <1> 1 -2.211 4.740 0.647 1.00 0.00 CL
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ATOM 16 Cl2 <1> 1 -4.385 2.853 -0.636 1.00 0.00 CL
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ATOM 17 Cl3 <1> 1 2.211 -4.739 -0.648 1.00 0.00 CL
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ATOM 18 Cl4 <1> 1 4.384 -2.853 0.636 1.00 0.00 CL
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ATOM 19 H1 <1> 1 -3.279 0.274 -1.021 1.00 0.00 H
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ATOM 20 H2 <1> 1 0.189 3.283 1.027 1.00 0.00 H
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ATOM 21 H3 <1> 1 -0.188 -3.283 -1.027 1.00 0.00 H
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ATOM 22 H4 <1> 1 3.279 -0.275 1.022 1.00 0.00 H
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CONECT 1 2 6 15
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CONECT 2 1 3 16
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CONECT 3 2 4 19
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CONECT 4 3 5 10
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CONECT 5 4 6 7
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CONECT 6 1 5 20
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CONECT 7 5 8
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CONECT 8 7 9 14
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CONECT 9 8 10 11
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CONECT 10 4 9
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CONECT 11 9 12 21
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CONECT 12 11 13 17
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CONECT 13 12 14 18
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CONECT 14 8 13 22
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CONECT 15 1
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CONECT 16 2
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CONECT 17 12
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CONECT 18 13
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CONECT 19 3
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CONECT 20 6
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CONECT 21 11
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CONECT 22 14
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MASTER 0 0 0 0 0 0 0 0 22 0 22 0
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END

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