[
  {
    "molid": "mol20037",
    "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -6.7137298583984375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cncc[nH+]4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -3.475417375564575,
        "relative_population": 0.14863690879398272
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1",
        "std_free_energy": -4.2873735427856445,
        "relative_population": 0.33477633277299423
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -4.215422630310059,
        "relative_population": 0.3115350129388692
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4c[nH+]ccn4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -3.797173261642456,
        "relative_population": 0.2050517454941539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]