[
  {
    "molid": "mol7378",
    "smiles": "CC(C)c1c(O)ncnc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1c(O)ncnc1O",
        "std_free_energy": -5.785855770111084,
        "relative_population": 0.999995991713154
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1c(O)nc[nH+]c1O",
        "std_free_energy": 7.0317277908325195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)c1c([O-])ncnc1O",
        "std_free_energy": -6.080687522888184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.42000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.589999973773956,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]