[
  {
    "molid": "mol10211",
    "smiles": "NCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]Cc1ccc(O)c([O-])c1",
        "std_free_energy": -3.8456952571868896,
        "relative_population": 0.37282184343148256
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCc1ccc(O)c(O)c1",
        "std_free_energy": -3.404445171356201,
        "relative_population": 0.239810874113378
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]Cc1ccc([O-])c(O)c1",
        "std_free_energy": -3.883967876434326,
        "relative_population": 0.38736728245513946
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1ccc(O)c(O)c1",
        "std_free_energy": -9.891502380371094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]