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SMILES | QM Vs MM | Structure |
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COc1cccnc1-n1cccn1 |  |  |
CC(=O)Nc1cccs1 |  |  |
CN(C)c1ccccc1-c1ccccn1 |  |  |
Comparing MM Fits 0, 3 and 1.3.0 with QM
Fit 0 with all the TIG* parameters, and fit 3 is the non-interpolated version i.e., interpolated TIG params split into single, double and aromatic terms, compared with 1.3.0_unconstrained, and QM data.
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