[
  {
    "molid": "mol34461",
    "smiles": "CC(C)CNC(=O)c1c([O-])ccc[n+]1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)CNC(=O)c1c([O-])ccc[n+]1C",
        "std_free_energy": -4.443038463592529,
        "relative_population": 0.9178897796649758
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[N-]C(=O)c1c(O)ccc[n+]1C",
        "std_free_energy": -2.0252575874328613,
        "relative_population": 0.08180157040486703
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CNC(=O)c1c(O)ccc[n+]1C",
        "std_free_energy": -1.262061357498169,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]