[
  {
    "molid": "mol7637",
    "smiles": "CC(=O)NCc1nnn(Cc2ccccc2)c1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCc1nnn(Cc2ccccc2)c1[NH3+]",
        "std_free_energy": 4.181884288787842,
        "relative_population": 0.16337930574702195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)NCc1[nH+]nn(Cc2ccccc2)c1N",
        "std_free_energy": 4.270011901855469,
        "relative_population": 0.14959728448280477
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)NCc1n[nH+]n(Cc2ccccc2)c1N",
        "std_free_energy": 2.7455904483795166,
        "relative_population": 0.6870234097701733
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)NCc1[nH+][nH+]n(Cc2ccccc2)c1N",
        "std_free_energy": 12.021940231323242,
        "relative_population": 0.9798270930337268
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]