[
  {
    "molid": "mol20035",
    "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -5.766818046569824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1",
        "std_free_energy": -4.555031776428223,
        "relative_population": 0.5049196664176165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cccc[nH+]4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -3.102693557739258,
        "relative_population": 0.1181625384950021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -4.262659549713135,
        "relative_population": 0.37691779508738144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]