[
  {
    "molid": "mol20033",
    "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -4.785706996917725,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)[nH+]1",
        "std_free_energy": -5.870044231414795,
        "relative_population": 0.4326787679571367
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cc[nH+]cc4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -5.610331058502197,
        "relative_population": 0.33371335448042694
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -5.253692626953125,
        "relative_population": 0.23360787756243628
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]