[
  {
    "molid": "mol15540",
    "smiles": "Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": -7.422024726867676,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 1.984706997871399,
        "relative_population": 0.3402048905128179
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 1.3223257064819336,
        "relative_population": 0.6597951094871821
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1",
        "std_free_energy": 16.231897354125977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]