[
  {
    "molid": "mol37412",
    "smiles": "O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -1.722532033920288,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.774151802062988,
        "relative_population": 0.8426388958402955
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -8.093145370483398,
        "relative_population": 0.15688798487783748
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.963988304138184,
        "relative_population": 0.9998831110213816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.98999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]