59 lines
360 B
Plaintext
59 lines
360 B
Plaintext
# molecule
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3 atoms
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2 bonds
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1 angles
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0 dihedrals
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0 impropers
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Coords
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1 0 0 0
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2 0.790422368 0.612562225 0
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3 -0.790422368 0.612562225 0
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Types
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1 1
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2 2
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3 2
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moltypeH
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1 1
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2 1
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3 1
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replambdaH
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1 1
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2 0
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3 0
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Charges
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1 -0.8472
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2 0.4236
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3 0.4236
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Bonds
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1 1 1 2
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2 1 1 3
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Angles
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1 1 2 1 3
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Special Bond Counts
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1 2 0 0
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2 1 0 0
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3 1 0 0
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Special Bonds
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1 2 3
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2 1
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3 1
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