[
  {
    "molid": "mol7313",
    "smiles": "Nc1cc(Oc2ccccc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Oc2ccccc2)nc(N)n1",
        "std_free_energy": -7.223052978515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Oc2ccccc2)nc(N)[nH+]1",
        "std_free_energy": -2.284461736679077,
        "relative_population": 0.2828270910780077
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Oc2ccccc2)nc([NH3+])n1",
        "std_free_energy": -2.2245595455169678,
        "relative_population": 0.26638257681019983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(Oc2ccccc2)n1",
        "std_free_energy": -2.466850996017456,
        "relative_population": 0.3394154878078901
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(Oc2ccccc2)[nH+]c(N)n1",
        "std_free_energy": -1.3525274991989136,
        "relative_population": 0.11137484430390245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]