[
  {
    "molid": "mol10776",
    "smiles": "O=c1[nH]c(Cl)cc2c1CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(Cl)cc2c1CCC2",
        "std_free_energy": -6.240754127502441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[OH+]=c1[nH]c(Cl)cc2c1CCC2",
        "std_free_energy": 8.34052848815918,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(Cl)cc2c1CCC2",
        "std_free_energy": -0.398636132478714,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]