[
  {
    "molid": "mol1112",
    "smiles": "CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -3.7660586833953857,
        "relative_population": 0.33496968959021467
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -3.7609946727752686,
        "relative_population": 0.33327768729933366
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -3.756408214569092,
        "relative_population": 0.3317526231104516
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.439940452575684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]