[
  {
    "molid": "mol30629",
    "smiles": "CC(C)c1ccc(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1ccc(O)c(CN(C)C)c1",
        "std_free_energy": -4.158650875091553,
        "relative_population": 0.6611460394436118
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)c1ccc([O-])c(C[NH+](C)C)c1",
        "std_free_energy": -3.4902453422546387,
        "relative_population": 0.33885396055638817
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1ccc(O)c(C[NH+](C)C)c1",
        "std_free_energy": -9.323652267456055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]