[
  {
    "molid": "mol7230",
    "smiles": "CC(C)c1c(O)ncnc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1c(O)ncnc1Cl",
        "std_free_energy": -6.8874335289001465,
        "relative_population": 0.9999928512988832
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1c(O)nc[nH+]c1Cl",
        "std_free_energy": 6.902873516082764,
        "relative_population": 0.5582345688779451
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1c(Cl)nc[nH+]c1O",
        "std_free_energy": 7.136873722076416,
        "relative_population": 0.44176543112205496
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1c([O-])ncnc1Cl",
        "std_free_energy": -3.7867512702941895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.13000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.910000026226044,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]