[
  {
    "molid": "mol19561",
    "smiles": "NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(N)=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C(N)=[OH+]",
        "std_free_energy": 6.676102638244629,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[OH+])[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C(N)=[OH+]",
        "std_free_energy": 14.418852806091309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]