[
  {
    "molid": "mol4611",
    "smiles": "Clc1cccc2cncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cccc2cncnc12",
        "std_free_energy": -7.42564582824707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cccc2c[nH+]cnc12",
        "std_free_energy": 2.990356683731079,
        "relative_population": 0.46722956133248184
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc2cnc[nH+]c12",
        "std_free_energy": 2.859086751937866,
        "relative_population": 0.5327704386675182
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]