[
  {
    "molid": "mol15538",
    "smiles": "Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": -6.912078857421875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 0.3653968572616577,
        "relative_population": 0.7397234772731435
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 1.4099286794662476,
        "relative_population": 0.2602765227268565
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 15.057114601135254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.270000010728836,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]