[
  {
    "molid": "mol12658",
    "smiles": "C[C@H](N)[C@H](O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.328728437423706,
        "relative_population": 0.4091894394117285
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](N)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -3.6960456371307373,
        "relative_population": 0.5908105605882714
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.408224105834961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]