[
  {
    "molid": "mol3528",
    "smiles": "Nc1cccc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc2c(O)cccc12",
        "std_free_energy": -6.4323930740356445,
        "relative_population": 0.9999998065405268
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2c(O)cccc12",
        "std_free_energy": -1.0097893476486206,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2c([O-])cccc12",
        "std_free_energy": 2.067516803741455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.903333333,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]