[
  {
    "molid": "mol30",
    "smiles": "Cc1cnc2c(C(=O)O)c(Cl)ccc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1",
        "std_free_energy": -7.918517589569092,
        "relative_population": 0.952657768517751
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1",
        "std_free_energy": -9.733933448791504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.135,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]