[
  {
    "molid": "mol5081",
    "smiles": "Clc1ccnc2c1ccc1c(Cl)ccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccnc2c1ccc1c(Cl)ccnc12",
        "std_free_energy": -7.222146034240723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12",
        "std_free_energy": 1.061173439025879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.02999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]