[
  {
    "molid": "mol30616",
    "smiles": "Cc1cc(O)c(C(C)C)c(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(O)c(C(C)C)c(O)c1O",
        "std_free_energy": -7.816241264343262,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc([O-])c(C(C)C)c([O-])c1[O-]",
        "std_free_energy": 14.771745681762695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])c(C(C)C)c(O)c1O",
        "std_free_energy": -0.19673344492912292,
        "relative_population": 0.17984050558489953
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)c(C(C)C)c([O-])c1O",
        "std_free_energy": -0.6024118065834045,
        "relative_population": 0.2698182919500777
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc(O)c(C(C)C)c(O)c1[O-]",
        "std_free_energy": -1.3152015209197998,
        "relative_population": 0.5503412024650226
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])c(C(C)C)c([O-])c1O",
        "std_free_energy": 11.776368141174316,
        "relative_population": 0.14235317384856638
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc(O)c(C(C)C)c([O-])c1[O-]",
        "std_free_energy": 10.894431114196777,
        "relative_population": 0.34386465546692113
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cc([O-])c(C(C)C)c(O)c1[O-]",
        "std_free_energy": 10.492879867553711,
        "relative_population": 0.5137821706845125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]