[
  {
    "molid": "mol11601",
    "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": -3.0410218238830566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O",
        "std_free_energy": 7.89459753036499,
        "relative_population": 0.982025686791329
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -9.939098358154297,
        "relative_population": 0.9995528148205535
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -2.185154914855957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6800000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]