[
  {
    "molid": "mol26167",
    "smiles": "CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1",
        "std_free_energy": -6.174528121948242,
        "relative_population": 0.9981408902907871
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2O)cc1",
        "std_free_energy": -1.7758514881134033,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc(Cc2ccc3cccnc3c2[O-])cc1",
        "std_free_energy": 2.9797091484069824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.00999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]