[
  {
    "molid": "mol11036",
    "smiles": "N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -9.607963562011719,
        "relative_population": 0.9980200336540459
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -6.457488059997559,
        "relative_population": 0.07254984189766826
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -9.004483222961426,
        "relative_population": 0.9263655906728027
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]