[
  {
    "molid": "mol5049",
    "smiles": "Clc1nc2ccc3c(c2[nH]1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1nc2ccc3c(c2[nH]1)CCCC3",
        "std_free_energy": -6.336587429046631,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1[nH]c2c3c(ccc2[nH+]1)CCCC3",
        "std_free_energy": 2.910183906555176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]