[
  {
    "molid": "mol20907",
    "smiles": "N[C@H](CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -9.405376434326172,
        "relative_population": 0.9994099927300307
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCC(=O)O)C(=O)O",
        "std_free_energy": 1.0517067909240723,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.094220161437988,
        "relative_population": 0.9993334476023488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]