[
  {
    "molid": "mol4612",
    "smiles": "Clc1cc(Cl)c2ncncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc(Cl)c2ncncc2c1",
        "std_free_energy": -7.065430641174316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cc(Cl)c2nc[nH+]cc2c1",
        "std_free_energy": 4.330223560333252,
        "relative_population": 0.5406317389621195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cc(Cl)c2[nH+]cncc2c1",
        "std_free_energy": 4.493109703063965,
        "relative_population": 0.4593682610378805
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]