[
  {
    "molid": "mol29531",
    "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])[C@H](O)c1cccc([O-])c1",
        "std_free_energy": -2.9522716999053955,
        "relative_population": 0.28853170049031124
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](N)[C@H](O)c1cccc(O)c1",
        "std_free_energy": -3.854797601699829,
        "relative_population": 0.7114682995096887
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])[C@H](O)c1cccc(O)c1",
        "std_free_energy": -9.336943626403809,
        "relative_population": 0.9998264116734976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]