[
  {
    "molid": "mol5296",
    "smiles": "Nc1cc(C(=O)O)cc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(C(=O)O)cc2ccccc12",
        "std_free_energy": -4.4821953773498535,
        "relative_population": 0.6983640076536356
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cc(C(=O)[O-])cc2ccccc12",
        "std_free_energy": -3.6426758766174316,
        "relative_population": 0.3016359923463644
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(C(=O)O)cc2ccccc12",
        "std_free_energy": 3.572023630142212,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(C(=O)[O-])cc2ccccc12",
        "std_free_energy": -9.626075744628906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]