[
  {
    "molid": "mol14211",
    "smiles": "NCC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)c1ccc(O)cc1",
        "std_free_energy": -3.75461483001709,
        "relative_population": 0.45466321034361534
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)c1ccc([O-])cc1",
        "std_free_energy": -3.9364614486694336,
        "relative_population": 0.5453367896563847
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)c1ccc([O-])cc1",
        "std_free_energy": 1.3195102214813232,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]