[
  {
    "molid": "mol5075",
    "smiles": "Clc1cnc2c(ccc3cccnc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cnc2c(ccc3cccnc32)c1",
        "std_free_energy": -6.641270637512207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1c[nH+]c2c(ccc3cccnc32)c1",
        "std_free_energy": -0.11864781379699707,
        "relative_population": 0.37249015597455787
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cnc2c(ccc3ccc[nH+]c32)c1",
        "std_free_energy": -0.6401965618133545,
        "relative_population": 0.6275098440254421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]