[
  {
    "molid": "mol20036",
    "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -6.0221171379089355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -2.618443012237549,
        "relative_population": 0.12339664896998662
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1",
        "std_free_energy": -3.657968044281006,
        "relative_population": 0.3489501192879027
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1",
        "std_free_energy": -4.071478366851807,
        "relative_population": 0.5276532317421108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]