[
  {
    "molid": "mol5435",
    "smiles": "COc1ccc(C[C@H](N)C(=O)O)c(F)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)[O-])c(F)c1",
        "std_free_energy": -11.716176986694336,
        "relative_population": 0.9999722032427508
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[C@H]([NH3+])C(=O)O)c(F)c1",
        "std_free_energy": -2.4336400032043457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(C[C@H](N)C(=O)[O-])c(F)c1",
        "std_free_energy": -6.154605388641357,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]